MOLREGNO CHEMBLID SYNONYMS MAX_PHASE MOLWEIGHT ALOGP PSA HBA HBD RO5 RTB RO3 ACD_MOST_APKA ACD_MOST_BPKA ACD_LOGP ACD_LOGD AROMATIC_RINGS HEAVY_ATOMS QED_WEIGHTED HBA_LIPINSKI HBD_LIPINSKI NUM_LIPINSKI_RO5_VIOLATIONS MW_MONOISOTOPIC MOLECULAR_SPECIES FULL_MOLFORMULA CANONICAL_SMILES 77085 CHEMBL893 R-13423 | BRL-1702 | Dynapen | P-1011 | Dycill | Pathocil | Dicloxacillin Sodium | Dicloxacillin | Pathocill 4 470.33 2.96 138.03 6 2 0 4 N 2.44 3.1 -.63 2 30 .66 8 2 0 469.0266 ACID C19H17Cl2N3O5S Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 77112 CHEMBL300653 0 378.44 .81 121.24 6 2 0 7 N 13.53 2.32 2.32 1 26 .54 7 2 0 378.1249 NEUTRAL C18H22N2O5S CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OCCO 77271 CHEMBL52169 0 587.04 2.61 156.57 9 1 1 9 N 11.17 4.41 4.62 4.62 2 40 .27 11 1 1 586.1289 NEUTRAL C27H27ClN4O7S CN1C=CCC(=C1)C(=O)OCOC(=O)[C@@H]2N3C(SC2(C)C)C(NC(=O)c4c(C)onc4c5ccccc5Cl)C3=O 77332 CHEMBL53241 0 485.55 1.43 130.54 8 1 0 9 N 13.5 4.41 3.3 3.29 1 34 .32 9 1 0 485.1621 NEUTRAL C24H27N3O6S CN1C=CCC(=C1)C(=O)OCOC(=O)C2N3C(SC2(C)C)C(NC(=O)Cc4ccccc4)C3=O 77334 CHEMBL301932 0 498.59 .8 133.35 7 2 0 9 N 13.54 4.76 2.35 2.35 1 35 .29 9 2 0 498.1937 NEUTRAL C25H30N4O5S CN1C=CCC(=C1)C(=O)NCCOC(=O)C2N3C(SC2(C)C)C(NC(=O)Cc4ccccc4)C3=O 77349 CHEMBL50587 0 531.58 1.36 149.01 10 1 1 10 N 11.65 4.41 2.42 2.42 1 37 .27 11 1 1 531.1675 NEUTRAL C25H29N3O8S COc1cccc(OC)c1C(=O)NC2C3SC(C)(C)[C@@H](N3C2=O)C(=O)OCOC(=O)C4=CN(C)C=CC4 77368 CHEMBL52111 0 378.44 .81 121.24 6 2 0 7 N 13.53 2.32 2.32 1 26 .54 7 2 0 378.1249 NEUTRAL C18H22N2O5S CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OCCO 77552 CHEMBL295955 0 548.65 1.93 133.35 7 2 1 9 N 13.41 4.89 4.04 4.04 2 39 .28 9 2 0 548.2093 NEUTRAL C29H32N4O5S CN1Cc2ccccc2C(=C1)C(=O)NCCOC(=O)C3N4[C@H](SC3(C)C)[C@H](NC(=O)Cc5ccccc5)C4=O 77553 CHEMBL51718 0 574.69 2.41 133.34 7 2 1 10 N 13.52 4.76 3.91 3.91 2 41 .33 9 2 0 574.225 NEUTRAL C31H34N4O5S CN1C=CCC(=C1)C(=O)NCC(OC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c5ccccc5 77637 CHEMBL52291 0 512.62 1.18 133.35 7 2 1 9 N 13.53 4.77 2.7 2.7 1 36 .38 9 2 0 512.2093 NEUTRAL C26H32N4O5S CC(CNC(=O)C1=CN(C)C=CC1)OC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O 77654 CHEMBL51952 0 498.59 .8 133.35 7 2 0 9 N 13.54 4.76 2.35 2.35 1 35 .29 9 2 0 498.1937 NEUTRAL C25H30N4O5S CN1C=CCC(=C1)C(=O)NCCOC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O 77713 CHEMBL50727 0 485.55 1.43 130.54 8 1 0 9 N 13.5 4.41 3.3 3.29 1 34 .32 9 1 0 485.1621 NEUTRAL C24H27N3O6S CN1C=CCC(=C1)C(=O)OCOC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O 77891 CHEMBL53701 0 621.49 3.27 156.57 9 1 1 9 N 11.07 4.41 4.89 4.89 2 41 .25 11 1 1 620.0899 NEUTRAL C27H26Cl2N4O7S CN1C=CCC(=C1)C(=O)OCOC(=O)[C@@H]2N3C(SC2(C)C)C(NC(=O)c4c(C)onc4c5c(Cl)cccc5Cl)C3=O 77894 CHEMBL431944 0 552.6 1.94 156.57 9 1 1 9 N 11.26 4.41 4.34 4.34 2 39 .28 11 1 1 552.1679 NEUTRAL C27H28N4O7S CN1C=CCC(=C1)C(=O)OCOC(=O)[C@@H]2N3C(SC2(C)C)C(NC(=O)c4c(C)onc4c5ccccc5)C3=O 79159 CHEMBL50817 0 574.6 .35 201.52 13 2 2 16 N 11.38 -1.27 -1.27 0 39 .15 14 2 1 574.1832 NEUTRAL C24H34N2O12S CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OC(C)OC(=O)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13 79384 CHEMBL51555 0 602.65 1.47 201.52 13 2 2 17 N 11.17 -.41 -.41 0 41 .14 14 2 1 602.2145 NEUTRAL C26H38N2O12S CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OC(C)OC(=O)C(C)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13 79436 CHEMBL430968 0 602.65 1.71 201.52 13 2 2 17 N 11.09 -.35 -.35 0 41 .14 14 2 1 602.2145 NEUTRAL C26H38N2O12S CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)(C)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13 79546 CHEMBL53501 0 654.73 2.73 201.53 13 2 2 17 N 11 1.03 1.03 0 45 .13 14 2 1 654.2458 NEUTRAL C30H42N2O12S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)OC(C)OC(=O)OC3=CCCCC3)S[C@@H]4CCO[C@@H]4CNC(=O)OCOC(=O)C(C)C 79547 CHEMBL53667 0 616.68 1.85 201.52 13 2 2 17 N 11 -.06 -.06 0 42 .14 14 2 1 616.2302 NEUTRAL C27H40N2O12S CC(C)OC(=O)OC(C)OC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13 79548 CHEMBL52580 0 600.68 1.85 192.3 12 2 2 16 N 11 -.03 -.03 0 41 .15 13 2 1 600.2353 NEUTRAL C27H40N2O11S CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)OCOC(=O)C(C)(C)C 79549 CHEMBL53959 0 588.62 1.3 201.52 13 2 2 17 N 11 -.76 -.76 0 40 .14 14 2 1 588.1989 NEUTRAL C25H36N2O12S CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13 79571 CHEMBL50818 0 588.62 1.3 201.52 13 2 2 17 N 11.08 -.91 -.91 0 40 .14 14 2 1 588.1989 NEUTRAL C25H36N2O12S CCOC(=O)OCOC(=O)NCC1OCCC1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)OCOC(=O)C(C)C 79616 CHEMBL301135 0 588.62 1.29 201.52 13 2 2 18 N 11.05 -.61 -.61 0 40 .13 14 2 1 588.1989 NEUTRAL C25H36N2O12S CCCC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)OCOC(=O)OCC 79911 CHEMBL50631 0 358.41 -4.41 158.61 8 4 0 6 N 4.27 9.47 -3.42 -5.93 0 24 .35 8 5 0 358.1199 ZWITTERION C15H22N2O6S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3[C@@H](CN)O[C@@H]3CO 80008 CHEMBL299585 0 C30H51N3O9S CCN(C(C)C)C(C)C.C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)OCOC(=O)C(C)(C)C 80205 CHEMBL52528 0 C28H49N3O7S CCN(C(C)C)C(C)C.CC(C)C(=O)OCOC(=O)C1=C(SC2CCOC2CN)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13 80238 CHEMBL52976 0 622.64 1.83 201.52 13 2 2 17 N 11.17 .33 .33 1 43 .15 14 2 1 622.1832 NEUTRAL C28H34N2O12S CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)c3ccccc3)[C@H](C)C4[C@@H]([C@@H](C)O)C(=O)N14 80239 CHEMBL301139 0 616.68 1.89 201.52 13 2 2 17 N 12.07 .05 2.74 2.73 0 42 .14 14 2 1 616.2302 NEUTRAL C27H40N2O12S CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OC(C)OC(=O)C(C)(C)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13 80265 CHEMBL297921 0 C28H47N3O9S CCN(C(C)C)C(C)C.C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)OC(C)OC(=O)C 82219 CHEMBL384355 0 C54H62F3N4O10PSi C[C@@H](O[Si](C)(C)C)[C@@H]1[C@@H](CC(=O)COC(=O)C2=CN(CCF)c3c(F)c(N4CCN(C)CC4)c(F)cc3C2=O)N(C(=P(c5ccccc5)(c6ccccc6)c7ccccc7)C(=O)OCOC(=O)C(C)(C)C)C1=O 82598 CHEMBL52304 0 309.36 .42 87.07 5 2 0 5 N 4.85 -1.95 -4.44 0 22 .72 6 2 0 309.1576 ACID C16H23NO5 COCC[C@H]1CC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C2C1)C(=O)O 82607 CHEMBL53196 0 281.3 -.3 87.07 5 2 0 3 N 4.74 -2.57 -5.16 0 20 .69 6 2 0 281.1263 ACID C14H19NO5 CO[C@H]1CC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C2C1)C(=O)O 82629 CHEMBL54414 0 295.33 .02 98.07 5 3 0 4 N 4.84 -2.67 -5.17 0 21 .64 6 3 0 295.142 ACID C15H21NO5 C[C@@H](O)[C@@H]1[C@H]2[C@H]3CC[C@H](CCO)CC3=C(N2C1=O)C(=O)O 83211 CHEMBL430960 0 545.55 -.09 258.08 11 4 2 6 N 2.46 2.03 -2.04 -6.05 2 37 .12 14 5 1 545.0787 ACID C21H19N7O7S2 Cc1onc(c1)N2CC\C(=C/C3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O)\c5csc(N)n5)C4=O)C(=O)O)\C2=O 83212 CHEMBL432869 0 541.56 -.38 244.94 11 4 2 6 N 2.46 4.55 -2.61 -6.61 2 37 .12 13 5 1 541.0838 ACID C22H19N7O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C4=O)c5cccnc5 83364 CHEMBL53624 Ro-25-6833 0 546.5 .2 232.05 10 4 1 7 N 2.48 2.03 -.42 -4.43 1 36 .12 12 5 1 546.0603 ACID C19H17F3N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC(F)(F)F)C4=O 83724 CHEMBL161 Rocefin | Rocephin | Ro-139904 | Ceftriaxone | Ceftriaxone Sodium 4 554.58 -.27 291.31 15 4 2 8 N 2.59 1.7 -.54 -5.32 1 36 .18 15 5 1 554.0461 ACID C18H18N8O7S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSC3=NC(=O)C(=NN3C)O)\c4csc(N)n4 83791 CHEMBL293043 0 504.54 -.32 232.05 10 4 1 6 N 2.48 2.03 -1.17 -5.19 1 34 .13 12 5 1 504.0886 ACID C20H20N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C5CC5)C4=O 83887 CHEMBL55650 0 602.61 1.43 221.05 10 3 1 10 N 2.46 1.71 2.79 -.98 1 40 .15 12 4 1 602.1229 ACID C23H25F3N6O6S2 CC(C)CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\3/CCN(CC(F)(F)F)C3=O)\c4csc(N)n4 83928 CHEMBL293051 0 592.54 .64 221.05 10 3 1 10 N 2.46 1.52 1.71 -2.08 1 39 .09 12 4 1 592.0822 ACID C21H20F4N6O6S2 Nc1nc(cs1)\C(=N\OCCF)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC(F)(F)F)C4=O 83965 CHEMBL54887 0 584.62 .76 241.28 11 4 2 8 N 2.48 2.03 .34 -3.68 2 40 .11 13 5 1 584.1148 ACID C25H24N6O7S2 COc1cccc(CN2CC\C(=C/C3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O)\c5csc(N)n5)C4=O)C(=O)O)\C2=O)c1 84011 CHEMBL291734 0 570.6 .75 241.28 11 4 2 7 N 2.48 2.03 -.72 -4.74 2 39 .12 13 5 1 570.0991 ACID C24H22N6O7S2 COc1cccc(c1)N2CC\C(=C/C3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O)\c5csc(N)n5)C4=O)C(=O)O)\C2=O 84086 CHEMBL299747 0 585.57 .66 277.88 12 4 2 7 N 2.48 2.03 -.88 -4.9 2 40 .09 15 5 1 585.0737 ACID C23H19N7O8S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C4=O)c5cccc(c5)[N+](=O)[O-] 84118 CHEMBL55985 0 614.62 1.64 221.05 10 3 1 9 N 2.46 1.74 2.86 -.91 1 41 .16 12 4 1 614.1229 ACID C24H25F3N6O6S2 Nc1nc(cs1)\C(=N\OC2CCCC2)\C(=O)N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)O)\C=C\5/CCN(CC(F)(F)F)C5=O 84141 CHEMBL417755 0 572.57 .29 272.52 12 6 3 6 N 2.46 2.03 -2.2 -6.22 2 39 .07 14 7 2 572.0784 ACID C23H20N6O8S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C4=O)c5ccc(O)c(O)c5 84142 CHEMBL53564 0 556.57 .53 252.28 11 5 2 6 N 2.46 2.03 -1.6 -5.62 2 38 .11 13 6 2 556.0835 ACID C23H20N6O7S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C4=O)c5ccc(O)cc5 84209 CHEMBL416841 0 522.51 -1.33 269.35 12 5 2 7 N 2.46 2.03 -1.73 -6.77 1 35 .09 14 6 2 522.0628 ACID C19H18N6O8S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC(=O)O)C4=O 84258 CHEMBL54607 0 502.52 .39 232.05 10 4 1 6 N 2.48 2.03 -1.33 -5.35 1 34 .1 12 5 1 502.0729 ACID C20H18N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC#C)C4=O 84302 CHEMBL297912 0 586.56 .86 221.05 10 3 1 10 N 2.46 1.85 2.09 -1.66 1 39 .09 12 4 1 586.0916 ACID C22H21F3N6O6S2 Nc1nc(cs1)\C(=N\OCC=C)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC(F)(F)F)C4=O 84308 CHEMBL52661 0 560.53 .24 221.05 10 3 1 8 N 2.46 1.7 1.42 -2.36 1 37 .17 12 4 1 560.076 ACID C20H19F3N6O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\3/CCN(CC(F)(F)F)C3=O)\c4csc(N)n4 84506 CHEMBL299551 0 546.54 -1.49 286.52 13 5 2 7 N 2.46 2.03 -3.5 -8.24 2 37 .09 16 6 2 546.0852 ACID C19H18N10O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(Cc5nn[nH]n5)C4=O 84624 CHEMBL927 Cefdinir | Omnicef | FK-482 | Cefzon | CI-983 4 395.41 -.17 211.74 9 4 0 5 N 2.82 2.03 -1.78 -5.48 1 26 .23 10 5 0 395.0358 ACID C14H13N5O5S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 84669 CHEMBL55283 0 504.54 -.19 232.05 10 4 1 7 N 2.48 2.03 -.65 -4.67 1 34 .1 12 5 1 504.0886 ACID C20H20N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC=C)C4=O 84750 CHEMBL55252 0 518.57 .01 232.05 10 4 1 7 N 2.48 2.03 -.66 -4.68 1 35 .12 12 5 1 518.1042 ACID C21H22N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC5CC5)C4=O 84754 CHEMBL433277 0 480.47 -1 252.28 11 5 1 5 N 2.48 2.03 -2.41 -6.42 1 32 .09 13 6 2 480.0522 ACID C17H16N6O7S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(O)C4=O 84802 CHEMBL54324 0 464.48 -1.01 240.84 10 5 0 5 N 2.46 2.03 -2.89 -6.9 1 31 .12 12 6 2 464.0573 ACID C17H16N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCNC4=O 84858 CHEMBL298898 0 526.54 .45 232.05 10 4 1 6 N 2.43 2.03 -1.24 -5.26 2 36 .13 12 5 1 526.0729 ACID C22H18N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C/4\CN(C4=O)c5ccccc5 84885 CHEMBL53736 0 554.6 1.23 232.05 10 4 1 6 N 2.48 2.03 -.62 -4.64 2 38 .13 12 5 1 554.1042 ACID C24H22N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCCN(C4=O)c5ccccc5 84886 CHEMBL56619 0 540.57 .77 232.05 10 4 1 6 N 2.48 2.03 -.96 -4.98 2 37 .13 12 5 1 540.0886 ACID C23H20N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C4=O)c5ccccc5 84922 CHEMBL54772 0 526.54 .45 232.05 10 4 1 6 N 2.43 2.03 -1.24 -5.26 2 36 .13 12 5 1 526.0729 ACID C22H18N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CN(C4=O)c5ccccc5 86789 CHEMBL56354 0 403.48 -1.39 166.27 6 3 0 4 N 3.12 6.97 1.75 -1.48 2 27 .53 7 4 0 403.066 ACID C18H17N3O4S2 CC1=C(N2C(SC1)C(NC(=O)C(N)c3csc4ccccc34)C2=O)C(=O)O 87595 CHEMBL301897 0 409.5 -1.56 194.51 6 3 0 4 N 3.11 6.26 2.03 -1.48 2 26 .51 7 4 0 409.0225 ACID C16H15N3O4S3 CC1=C(N2C(SC1)C(NC(=O)C(N)c3cc4ccsc4s3)C2=O)C(=O)O 87632 CHEMBL56133 0 353.42 .58 152.27 6 3 0 5 N 3.12 1.19 .46 -3.18 1 23 .66 7 3 0 353.0504 ACID C14H15N3O4S2 CC1=C(N2[C@H](SC1)[C@H](NC(=O)CNc3cccs3)C2=O)C(=O)O 87663 CHEMBL56317 0 430.48 -2.85 158.34 7 3 0 4 N 3.12 6.82 1.23 -2.06 1 30 .43 9 4 0 430.1311 ACID C20H22N4O5S CC(=O)N1CCc2cc(ccc12)C(N)C(=O)NC3C4SCC(=C(N4C3=O)C(=O)O)C 87677 CHEMBL294872 0 417.5 -.91 166.27 6 3 0 4 N 3.12 6.8 2.29 -1.01 2 28 .55 7 4 0 417.0817 ACID C19H19N3O4S2 CC1=C(N2C(SC1)C(NC(=O)C(N)c3cccc4c(C)csc34)C2=O)C(=O)O 87688 CHEMBL293507 0 409.5 -1.15 194.51 6 3 0 4 N 3.11 6.24 2.03 -1.48 2 26 .53 7 4 0 409.0225 ACID C16H15N3O4S3 CC1=C(N2C(SC1)C(NC(=O)C(N)c3cc4sccc4s3)C2=O)C(=O)O 87723 CHEMBL55601 0 403.48 -1.39 166.27 6 3 0 4 N 3.12 6.77 1.38 -1.94 2 27 .53 7 4 0 403.066 ACID C18H17N3O4S2 CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc4sccc4c3)C2=O)C(=O)O 87730 CHEMBL436555 0 403.48 -1.39 166.27 6 3 0 4 N 3.12 6.76 1.64 -1.69 2 27 .53 7 4 0 403.066 ACID C18H17N3O4S2 CC1=C(N2C(SC1)C(NC(=O)C(N)c3cccc4sccc34)C2=O)C(=O)O 90279 CHEMBL294383 0 554.42 2.66 176.49 9 2 1 9 N 2.47 3.11 2.07 -1.65 2 35 .27 9 2 0 552.9936 ACID C22H17Cl2N3O6S2 OC(=O)C1=C(COC(=O)c2cccnc2)CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13 90360 CHEMBL300376 0 569.46 3.41 167.48 8 2 1 9 N 2.47 -.97 -.37 2 36 .2 9 2 0 568.0171 ACID C23H20Cl2N3O6S2 C[n+]1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O 90389 CHEMBL58965 0 569.46 3.41 167.48 8 2 1 9 N 2.47 -.97 -.37 2 36 .2 9 2 0 568.0171 ACID C23H20Cl2N3O6S2 C[n+]1cccc(c1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O 91288 CHEMBL58641 0 596.5 3.97 166.84 9 2 1 10 N 2.57 2.28 3.28 -.44 2 38 .23 9 2 0 595.0405 ACID C25H23Cl2N3O6S2 CN(C)c1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O 91305 CHEMBL60629 0 553.43 3.81 163.6 8 2 1 9 N 2.62 3.41 -.31 2 35 .27 8 2 0 551.9983 ACID C23H18Cl2N2O6S2 OC(=O)C1=C(COC(=O)c2ccccc2)CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13 91316 CHEMBL293327 0 567.46 4.29 163.6 8 2 1 9 N 2.55 3.92 .21 2 36 .26 8 2 0 566.014 ACID C24H20Cl2N2O6S2 Cc1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O 91317 CHEMBL58896 0 491.37 2.14 163.6 8 2 0 8 N 2.67 1.71 -2 1 30 .32 8 2 0 489.9827 ACID C18H16Cl2N2O6S2 CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C2=O)C(=O)O 91343 CHEMBL61202 0 598.43 3.7 209.42 10 2 1 10 N 2.51 3.2 -.52 2 38 .13 11 2 1 596.9834 ACID C23H17Cl2N3O8S2 OC(=O)C1=C(COC(=O)c2ccc(cc2)[N+](=O)[O-])CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13 91456 CHEMBL59021 0 611.47 3.57 189.9 10 2 1 11 N 2.53 3.22 -.5 2 39 .16 10 2 0 610.0038 ACID C25H20Cl2N2O8S2 CC(=O)Oc1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O 91477 CHEMBL57234 0 578.44 3.69 187.39 9 2 1 9 N 2.51 2.8 -.92 2 37 .25 9 2 0 576.9936 ACID C24H17Cl2N3O6S2 OC(=O)C1=C(COC(=O)c2ccc(cc2)C#N)CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13 91550 CHEMBL58804 0 554.42 2.66 176.49 9 2 1 9 N 2.47 3.08 2.06 -1.66 2 35 .27 9 2 0 552.9936 ACID C22H17Cl2N3O6S2 OC(=O)C1=C(COC(=O)c2ccncc2)CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13 91585 CHEMBL58805 0 569.43 3.56 183.83 9 3 1 9 N 2.55 3.16 -.62 2 36 .23 9 3 0 567.9932 ACID C23H18Cl2N2O7S2 OC(=O)C1=C(COC(=O)c2ccc(O)cc2)CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13 91628 CHEMBL294572 0 610.49 2.93 192.7 9 3 1 10 N 2.54 2.69 -1.02 2 39 .21 10 3 0 609.0198 ACID C25H21Cl2N3O7S2 CC(=O)Nc1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O 91919 CHEMBL293279 0 387.47 4.45 49.77 3 1 0 7 N 13.99 4.63 4.63 3 29 .61 4 1 0 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@@H]2[C@@H]([C@@H](O)CCc3ccccc3)C(=O)N2c4ccccc4 91954 CHEMBL61858 0 387.47 4.45 49.77 3 1 0 7 N 13.99 4.63 4.63 3 29 .61 4 1 0 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@H]2[C@H]([C@@H](O)CCc3ccccc3)C(=O)N2c4ccccc4 92087 CHEMBL61474 0 371.47 5.55 29.54 2 0 1 7 N 6.07 6.07 3 28 .51 3 0 1 371.1885 NEUTRAL C25H25NO2 COc1ccc(cc1)[C@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccccc4 92088 CHEMBL62191 0 371.47 5.55 29.54 2 0 1 7 N 6.07 6.07 3 28 .51 3 0 1 371.1885 NEUTRAL C25H25NO2 COc1ccc(cc1)[C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccccc4 92089 CHEMBL303353 SCH-51812 0 371.47 5.55 29.54 2 0 1 7 N 6.07 6.07 3 28 .51 3 0 1 371.1885 NEUTRAL C25H25NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccccc4 92090 CHEMBL61881 0 387.47 4.45 49.77 3 1 0 7 N 13.99 4.63 4.63 3 29 .61 4 1 0 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@H]2[C@@H]([C@@H](O)CCc3ccccc3)C(=O)N2c4ccccc4 92116 CHEMBL431330 0 583.46 3.79 172.83 9 2 1 10 N 2.55 3.69 -.03 2 37 .24 9 2 0 582.0089 ACID C24H20Cl2N2O7S2 COc1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O 92184 CHEMBL417237 0 387.47 4.45 49.77 3 1 0 7 N 13.99 4.63 4.63 3 29 .61 4 1 0 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@H]2[C@@H]([C@H](O)CCc3ccccc3)C(=O)N2c4ccccc4 92188 CHEMBL291956 0 401.5 5.53 38.77 3 0 1 8 N .33 5.93 5.93 3 30 .47 4 0 1 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)C2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 92227 CHEMBL60645 0 371.47 5.55 29.54 2 0 1 7 N 6.07 6.07 3 28 .51 3 0 1 371.1885 NEUTRAL C25H25NO2 COc1ccc(cc1)[C@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccccc4 92378 CHEMBL300788 0 387.47 4.45 49.77 3 1 0 7 N 13.99 4.63 4.63 3 29 .61 4 1 0 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@H]2[C@H]([C@H](O)CCc3ccccc3)C(=O)N2c4ccccc4 92379 CHEMBL291947 0 387.47 4.45 49.77 3 1 0 7 N 13.99 4.63 4.63 3 29 .61 4 1 0 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@@H]2[C@@H]([C@H](O)CCc3ccccc3)C(=O)N2c4ccccc4 92421 CHEMBL291740 0 387.47 4.45 49.77 3 1 0 7 N 13.99 4.63 4.63 3 29 .61 4 1 0 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@@H]2[C@H]([C@H](O)CCc3ccccc3)C(=O)N2c4ccccc4 92422 CHEMBL58944 0 387.47 4.45 49.77 3 1 0 7 N 13.99 4.63 4.63 3 29 .61 4 1 0 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@@H]2[C@H]([C@@H](O)CCc3ccccc3)C(=O)N2c4ccccc4 93609 CHEMBL59499 0 367.81 .34 138.03 6 3 0 4 N 1.96 4.56 -.76 -4.5 1 24 .52 7 4 0 367.0394 ACID C15H14ClN3O4S Nc1ccc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cc1 93610 CHEMBL293958 0 352.79 1.09 112.01 5 2 0 4 N 1.96 .42 -3.32 1 23 .79 6 2 0 352.0285 ACID C15H13ClN2O4S OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12 93646 CHEMBL59718 0 403.24 1.55 121.24 6 2 0 5 N 1.95 1.98 -1.76 1 25 .72 7 2 0 401.9844 ACID C15H12Cl2N2O5S OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccc(Cl)cc3)C(=O)N12 93685 CHEMBL293368 0 413.79 .78 167.05 8 2 0 6 N 1.95 1.17 -2.58 1 27 .39 10 2 0 413.0084 ACID C15H12ClN3O7S OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccc(cc3)[N+](=O)[O-])C(=O)N12 93773 CHEMBL60159 0 375.81 -.27 178.87 8 3 0 5 N 1.95 1.21 -.27 -4.01 1 23 .46 9 3 0 374.9863 ACID C11H10ClN5O4S2 OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)CSc3nc[nH]n3)C(=O)N12 93788 CHEMBL61866 0 412.84 1.06 130.47 7 2 0 6 N 1.96 -.69 -4.44 1 27 .67 8 2 0 412.0496 ACID C17H17ClN2O6S COc1ccc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cc1OC 93826 CHEMBL58867 0 424.88 .97 179.16 7 3 0 4 N 1.95 3.88 .13 -3.61 2 27 .61 8 4 0 424.0067 ACID C16H13ClN4O4S2 Nc1nc2cc(CC(=O)N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)O)Cl)ccc2s1 93827 CHEMBL291480 0 374.82 -.23 179.16 7 3 0 4 N 1.95 3.73 -.03 -3.77 1 23 .61 8 4 0 373.991 ACID C12H11ClN4O4S2 Nc1nc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cs1 93849 CHEMBL59893 0 398.82 .87 130.47 7 2 0 6 N 1.95 1.1 -2.65 1 26 .68 8 2 0 398.0339 ACID C16H15ClN2O6S COc1ccc(OCC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cc1 93850 CHEMBL61923 0 396.8 .65 138.31 7 2 0 6 N 1.95 .68 -3.06 1 26 .53 8 2 0 396.0183 ACID C16H13ClN2O6S OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccc(C=O)cc3)C(=O)N12 93853 CHEMBL294026 0 390.83 -.48 204.9 9 4 0 5 N 1.95 2.98 -.06 -3.8 1 24 .38 10 5 0 389.9972 ACID C11H11ClN6O4S2 Nc1n[nH]c(SCC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)n1 93862 CHEMBL59066 0 391.87 .44 178.44 7 2 0 5 N 1.95 1.55 .81 -2.93 1 23 .54 7 2 0 390.9522 ACID C12H10ClN3O4S3 OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)CSc3nccs3)C(=O)N12 93920 CHEMBL302873 0 368.79 .85 132.24 6 3 0 4 N 1.96 -.23 -3.97 1 24 .68 7 3 0 368.0234 ACID C15H13ClN2O5S OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N12 93923 CHEMBL61617 0 462.09 .9 150.92 7 2 0 5 N 1.95 -.29 -4.03 1 26 .49 9 2 0 459.897 ACID C12H8Cl4N4O5S OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3noc(n3)C(Cl)(Cl)Cl)C(=O)N12 93924 CHEMBL291445 0 443.32 2.61 140.24 5 2 0 4 N 1.96 2.09 -1.65 2 27 .7 6 2 0 441.9616 ACID C17H12Cl2N2O4S2 OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3csc4ccc(Cl)cc34)C(=O)N12 93936 CHEMBL303567 0 457.67 .22 160.15 8 2 0 6 N 2.58 -.83 -4.54 1 27 .45 10 2 0 455.9465 ACID C13H11Cl3N4O6S COC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3noc(n3)C(Cl)(Cl)Cl)C2=O)C(=O)O 94036 CHEMBL292172 0 453.75 2.78 137.3 6 2 0 5 N 1.95 1.85 -1.9 1 26 .52 6 2 0 451.9226 ACID C15H11Cl3N2O4S2 OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C(=O)N12 94116 CHEMBL60336 0 384.79 .65 141.47 7 3 0 5 N 1.95 .4 -3.34 1 25 .63 8 3 0 384.0183 ACID C15H13ClN2O6S OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccc(O)cc3)C(=O)N12 94161 CHEMBL302849 0 364.37 .21 130.47 7 2 0 6 N 2.58 .67 -3.04 1 25 .69 8 2 0 364.0729 ACID C16H16N2O6S COC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 94164 CHEMBL303781 0 394.25 .85 153.13 6 2 0 4 N 1.95 .05 -3.69 1 23 .72 7 2 0 392.9412 ACID C12H9Cl2N3O4S2 OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3csc(Cl)n3)C(=O)N12 94165 CHEMBL60259 0 373.84 .23 153.13 6 2 0 4 N 1.95 2.12 -1.44 -5.18 1 23 .72 7 2 0 372.9958 ACID C13H12ClN3O4S2 Cc1nc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cs1 94172 CHEMBL59899 0 334.35 .52 121.24 6 2 0 5 N 3 -.15 -3.81 1 23 .76 7 2 0 334.0623 ACID C15H14N2O5S OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12 94199 CHEMBL305122 0 360.38 1.03 121.24 6 2 0 6 N 2.81 .56 -3.13 1 25 .73 7 2 0 360.078 ACID C17H16N2O5S OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12)C=C 94204 CHEMBL291460 0 358.82 .75 140.24 5 2 0 4 N 1.96 .19 -3.55 1 22 .76 6 2 0 357.9849 ACID C13H11ClN2O4S2 OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccsc3)C(=O)N12 152 CHEMBL6311 0 315.34 -.04 117.2 6 1 0 4 N 2.57 .52 -3.19 0 21 .57 7 1 0 315.0777 ACID C13H17NO6S CC(=O)\C=C\CC1[C@H]2N([C@@H](C(=O)O)C(C)(C)S2(=O)=O)C1=O 192 CHEMBL267627 0 344.38 -.61 123.43 6 1 0 5 N 2.74 -.33 -4.03 0 23 .4 8 1 0 344.1042 ACID C14H20N2O6S CON(C)C(=O)\C=C\CC1[C@@H]2N([C@@H](C(=O)O)C(C)(C)[S+]2[O-])C1=O 193 CHEMBL6286 0 301.32 -.12 117.2 6 1 0 4 N 2.55 .68 -3.04 0 20 .44 7 1 0 301.062 ACID C12H15NO6S CC1(C)[C@@H](N2[C@@H](C(C\C=C\C=O)C2=O)S1(=O)=O)C(=O)O 194 CHEMBL403 Sulbactam Benzathine | CP-45899-2 | CP-45899-99 | Sulbactam Sodium | CP-45899 | CP-458992 | Sulbactam 4 233.24 -.67 100.13 5 1 0 1 N 2.62 .39 -3.33 0 15 .61 6 1 0 233.0358 ACID C8H11NO5S CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O 200 CHEMBL6301 0 315.34 -.04 117.2 6 1 0 4 N 2.57 .52 -3.19 0 21 .57 7 1 0 315.0777 ACID C13H17NO6S CC(=O)\C=C\CC1[C@@H]2N([C@@H](C(=O)O)C(C)(C)S2(=O)=O)C1=O 201 CHEMBL6309 0 331.34 .09 126.43 7 1 0 5 N 2.55 1.19 -2.53 0 22 .43 8 1 0 331.0726 ACID C13H17NO7S COC(=O)\C=C\CC1[C@@H]2N([C@@H](C(=O)O)C(C)(C)S2(=O)=O)C1=O 207 CHEMBL404 Tazobactam | Tazocillin | CL-307579 | Tazobactam sodium | YTR-830H | CL-298741 4 300.29 -1.19 130.83 7 1 0 3 N 2.33 .85 .6 -3.13 1 20 .69 9 1 0 300.0528 ACID C10H12N4O5S C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)O 208 CHEMBL6261 0 397.45 -3.14 142.86 8 2 0 5 N 2.54 9.85 .19 -2.31 1 27 .5 10 2 0 397.142 ZWITTERION C16H23N5O5S CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC4CCCN4)nn3)C2=O)S1(=O)=O)C(=O)O 209 CHEMBL6281 0 406.41 .8 151.06 8 2 0 4 N 2.54 .14 .66 -3.1 2 28 .71 10 2 0 406.0947 ACID C17H18N4O6S CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)c4ccc(O)cc4)C2=O)S1(=O)=O)C(=O)O 214 CHEMBL6292 0 408.4 1.25 130.83 7 1 0 4 N 2.54 1.29 -2.43 2 28 .75 9 1 0 408.0904 ACID C17H17FN4O5S CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)c4ccc(F)cc4)C2=O)S1(=O)=O)C(=O)O 215 CHEMBL267863 0 405.43 .3 156.85 8 2 0 4 N 2.54 2.71 .26 -3.46 2 28 .54 10 3 0 405.1107 ACID C17H19N5O5S CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)c4ccc(N)cc4)C2=O)S1(=O)=O)C(=O)O 216 CHEMBL263882 0 463.51 -2.15 177.08 9 3 0 7 N 2.54 7.96 .73 -1.86 2 32 .39 11 4 1 463.1526 ACID C20H25N5O6S CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)C2=O)S1(=O)=O)C(=O)O 226 CHEMBL6220 0 390.41 1.05 130.83 7 1 0 4 N 2.54 1.3 -2.42 2 27 .77 9 1 0 390.0998 ACID C17H18N4O5S CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)c4ccccc4)C2=O)S1(=O)=O)C(=O)O 227 CHEMBL267626 0 298.31 .11 123.92 6 1 0 3 N 2.55 .56 -3.16 0 20 .58 7 1 0 298.0623 ACID C12H14N2O5S CC1(C)[C@@H](N2[C@H](C(C\C=C\C#N)C2=O)S1(=O)=O)C(=O)O 228 CHEMBL6221 0 331.34 .09 126.43 7 1 0 5 N 2.55 1.19 -2.53 0 22 .43 8 1 0 331.0726 ACID C13H17NO7S COC(=O)\C=C\CC1[C@H]2N([C@@H](C(=O)O)C(C)(C)S2(=O)=O)C1=O 875 CHEMBL6634 0 347.39 -2.26 138.03 6 3 0 4 N 3.12 6.84 .35 -2.94 1 24 .53 7 4 0 347.094 ACID C16H17N3O4S CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccccc3)C2=O)C(=O)O 917 CHEMBL268413 0 907.29 .97 307.51 18 6 3 12 N 11.29 3.34 5.22 1.64 2 62 .08 20 6 2 906.192 NEUTRAL C40H43ClN2O18S COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)OCC6=C(N7[C@H]([C@H](Cl)C7=O)S(=O)(=O)C6)C(=O)OC(C)(C)C)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 1150 CHEMBL266087 0 321.78 1.08 89.13 5 0 0 3 N -.42 -.42 0 20 .44 6 0 0 321.0438 NEUTRAL C12H16ClNO5S CC1=C(N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 1615 CHEMBL29 Penicillin Potassium G, Crystalline | Penicillin G Potassium | Benzylpenicillin Benzathine | Benzathine Benzylpenicillin | Benzylpenicillin Potassium | Penicillin G Benzathine | Benzylpenicillin Sodium | E705 | E706 | E708 | Pentids | Scotcil | Bicillin | Cilloral | Liquapen | Permapen | Pfizerpen | Penicillin | Benzethacil | Pfizerpen G | Bicillin L-A | Penicillin G | Penicillin-2 | Pfizerpen-AS | Pentids '200' | Pentids '250' | Pentids '400' | Pentids '800' | Benzylpenicillin | Penicillin Calcium | Penicillin G Sodium | Benzathine Penicillin | Benethamine Penicillin | Penicillin G Sodium, Crystalline 4 334.39 1.12 112.01 5 2 0 4 N 2.45 1.92 -1.81 1 23 .8 6 2 0 334.0987 ACID C16H18N2O4S CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O 4288 CHEMBL8530 0 574 1.78 167.84 9 2 1 11 N 2.67 1.92 -1.79 2 39 .23 11 2 1 573.0973 ACID C26H24ClN3O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)c4ccccc4)C2=O)C(=O)O 4332 CHEMBL8716 0 603.04 1.69 179.87 9 3 1 12 N 2.68 2.11 -1.6 2 41 .19 12 3 1 602.1238 ACID C27H27ClN4O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3Cl)C(=O)NCc4ccccc4)C2=O)C(=O)O 4343 CHEMBL266593 0 539.56 1.11 167.84 9 2 1 11 N 2.67 1.34 -2.37 2 38 .24 11 2 1 539.1362 ACID C26H25N3O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3)C(=O)c4ccccc4)C2=O)C(=O)O 4397 CHEMBL428303 0 574 1.78 167.84 9 2 1 11 N 2.67 1.88 -1.82 2 39 .23 11 2 1 573.0973 ACID C26H24ClN3O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3Cl)C(=O)c4ccccc4)C2=O)C(=O)O 4431 CHEMBL266272 0 574 1.78 167.84 9 2 1 11 N 2.67 1.97 -1.74 2 39 .23 11 2 1 573.0973 ACID C26H24ClN3O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3cccc(Cl)c3)C(=O)c4ccccc4)C2=O)C(=O)O 4460 CHEMBL8864 0 603.04 1.69 179.87 9 3 1 12 N 2.68 2.15 -1.56 2 41 .19 12 3 1 602.1238 ACID C27H27ClN4O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)NCc4ccccc4)C2=O)C(=O)O 4499 CHEMBL8867 0 367.81 -2.33 138.03 6 3 0 4 N 1.95 6.84 .14 -3.01 1 24 .51 7 4 0 367.0394 ACID C15H14ClN3O4S NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 4500 CHEMBL466 0 424.39 -.4 199.06 9 3 0 8 N 2.59 .26 -3.48 1 29 .28 12 4 1 424.0689 ACID C16H16N4O8S CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)/c3occc3 4540 CHEMBL417786 0 568.6 1.03 179.87 9 3 1 12 N 2.68 1.56 -2.15 2 40 .19 12 3 1 568.1628 ACID C27H28N4O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3)C(=O)NCc4ccccc4)C2=O)C(=O)O 4553 CHEMBL8502 0 589.02 1.69 179.87 9 3 1 11 N 2.68 .32 1.96 -1.74 2 40 .2 12 3 1 588.1082 ACID C26H25ClN4O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3Cl)C(=O)Nc4ccccc4)C2=O)C(=O)O 4613 CHEMBL8774 0 589.02 1.69 179.87 9 3 1 11 N 2.68 .32 2 -1.71 2 40 .2 12 3 1 588.1082 ACID C26H25ClN4O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)Nc4ccccc4)C2=O)C(=O)O 4614 CHEMBL268179 0 589.02 1.69 179.87 9 3 1 11 N 2.68 .32 2.05 -1.66 2 40 .2 12 3 1 588.1082 ACID C26H25ClN4O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3cccc(Cl)c3)C(=O)Nc4ccccc4)C2=O)C(=O)O 4630 CHEMBL266332 0 554.57 1.02 179.87 9 3 1 11 N 2.68 .33 1.42 -2.29 2 39 .21 12 3 1 554.1471 ACID C26H26N4O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3)C(=O)Nc4ccccc4)C2=O)C(=O)O 4633 CHEMBL8851 0 603.04 1.69 179.87 9 3 1 12 N 2.68 2.2 -1.51 2 41 .19 12 3 1 602.1238 ACID C27H27ClN4O8S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3cccc(Cl)c3)C(=O)NCc4ccccc4)C2=O)C(=O)O 5056 CHEMBL9204 0 185.18 -1.36 70 4 2 0 2 N 13.43 -1.49 -1.49 0 13 .52 5 2 0 185.0688 NEUTRAL C8H11NO4 OC\C=C\1/O[C@@H]2CC(=O)N2[C@H]1CO 7345 CHEMBL10695 0 279.24 -1.02 109.36 6 1 0 3 N 2.84 -2.02 -5.71 0 18 .66 7 1 0 279.0213 ACID C9H10FNO6S CO[C@@H]1C2N(C1=O)C(=C(CF)CS2(=O)=O)C(=O)O 7352 CHEMBL10210 0 319.29 -1.58 135.66 8 1 0 5 N 2.88 -2.49 -6.17 0 21 .47 9 1 0 319.0362 ACID C11H13NO8S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)O 7353 CHEMBL10689 0 101.1 -1.04 40.54 2 1 0 1 Y 13.41 -1.39 -1.39 0 7 .43 3 1 0 101.0477 NEUTRAL C4H7NO2 OCN1CCC1=O 7517 CHEMBL10421 0 205.21 1 46.61 3 0 0 4 N 1.22 1.22 1 15 .54 4 0 0 205.0739 NEUTRAL C11H11NO3 O=C(OCN1CCC1=O)c2ccccc2 7523 CHEMBL275070 0 313.37 3.39 71.91 4 0 0 6 N 3.47 3.47 2 22 .61 4 0 0 313.0773 NEUTRAL C17H15NO3S O=C(OCN1C(CC1=O)Sc2ccccc2)c3ccccc3 7524 CHEMBL273937 0 289.37 3.15 46.61 3 0 0 7 N 3.06 3.06 1 21 .57 4 0 0 289.1678 NEUTRAL C17H23NO3 CC(C)Cc1ccc(cc1)C(C)C(=O)OCN2CCC2=O 7536 CHEMBL11012 0 345.37 2.37 89.13 5 0 0 6 N 2.11 2.11 2 24 .59 6 0 0 345.0671 NEUTRAL C17H15NO5S O=C(OCN1C(CC1=O)S(=O)(=O)c2ccccc2)c3ccccc3 7561 CHEMBL10712 0 354.38 3.46 97.94 5 0 0 6 N .73 3.78 3.78 3 25 .5 6 0 0 354.0674 NEUTRAL C18H14N2O4S O=C(OCN1C(CC1=O)Sc2oc3ccccc3n2)c4ccccc4 12100 CHEMBL273704 0 409.42 -.06 184.67 9 3 0 8 N 3.49 1.76 -.4 -3.96 1 28 .23 11 4 1 409.1056 ACID C16H19N5O6S CCCCO\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3csc(N)n3 12105 CHEMBL528 Ceftix | FK-749 | Ceftizoxime Sodium | SK&F-88373-Z | SK&F-88373Z | Ceftizoxime | FR-13749 | Cefizox | Epocelin | Eposerin 4 383.4 -.64 200.74 9 3 0 5 N 2.99 1.7 -.65 -4.35 1 25 .34 10 4 0 383.0358 ACID C13H13N5O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)\c3csc(N)n3 12137 CHEMBL416891 0 335.27 -.67 130.66 7 2 0 5 N 3.48 -1.01 -4.55 1 24 .41 10 2 0 335.0753 ACID C14H13N3O7 CO\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3occc3 12138 CHEMBL13445 0 391.36 -.2 184.67 9 3 0 6 N 3.47 1.27 -1.85 -5.48 1 27 .19 11 4 1 391.0587 ACID C15H13N5O6S Nc1nc(cs1)\C(=N\OCC#C)\C(=O)N[C@H]2[C@H]3OCC=C(N3C2=O)C(=O)O 12144 CHEMBL12904 0 393.37 -.77 184.67 9 3 0 7 N 3.48 1.84 -1.26 -4.8 1 27 .18 11 4 1 393.0743 ACID C15H15N5O6S Nc1nc(cs1)\C(=N\OCC=C)\C(=O)N[C@H]2[C@H]3OCC=C(N3C2=O)C(=O)O 12151 CHEMBL276033 0 381.36 -1.04 184.67 9 3 0 6 N 3.49 1.78 -1.42 -4.97 1 26 .31 11 4 1 381.0743 ACID C14H15N5O6S CCO\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3csc(N)n3 12183 CHEMBL13491 0 367.34 -1.39 184.67 9 3 0 5 N 3.48 1.7 -1.93 -5.49 1 25 .32 11 4 1 367.0587 ACID C13H13N5O6S CO\N=C(\C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)/c3csc(N)n3 12184 CHEMBL275796 0 345.31 -.07 117.53 7 2 0 5 N 3.48 -.59 -4.13 1 25 .44 9 2 0 345.0961 ACID C16H15N3O6 CO\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3ccccc3 12219 CHEMBL12887 0 367.34 -1.39 184.67 9 3 0 5 N 3.48 1.7 -1.93 -5.49 1 25 .32 11 4 1 367.0587 ACID C13H13N5O6S CO\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3csc(N)n3 12220 CHEMBL268287 0 395.39 -.66 184.68 9 3 0 6 N 3.5 2.01 -1.06 -4.61 1 27 .32 11 4 1 395.09 ACID C15H17N5O6S CC(C)O\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3csc(N)n3 12235 CHEMBL13407 0 513.63 5.78 125.07 6 1 2 7 N 2.66 5.82 5.82 4 36 .25 6 1 1 513.1181 NEUTRAL C28H23N3O3S2 CC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4s3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12240 CHEMBL13156 0 610.71 4.7 181.52 10 2 1 10 N 11.19 6.09 3.84 3.8 5 43 .13 11 2 1 610.1569 NEUTRAL C30H26N8O3S2 Cn1nnnc1SCC2=C(N3C(SC2)[C@H](Nc4nc5ccccc5[nH]4)C3=O)C(=O)OC(c6ccccc6)c7ccccc7 12241 CHEMBL273833 0 626.71 4.46 201.74 11 3 2 10 N 8.86 6.46 3.2 3.08 5 44 .11 12 3 1 626.1518 NEUTRAL C30H26N8O4S2 Cn1nnnc1SCC2=C(N3C(SC2)[C@H](Nc4nc5cc(O)ccc5[nH]4)C3=O)C(=O)OC(c6ccccc6)c7ccccc7 12242 CHEMBL267314 0 572.61 4.7 138.92 8 2 1 10 N 9.76 5.48 4.39 4.38 4 41 .21 9 2 0 572.153 NEUTRAL C30H25FN4O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(F)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12249 CHEMBL13310 0 506.57 2.25 134.63 9 2 1 10 N 8.84 2.42 1.07 2 36 .37 9 2 0 506.1624 BASE C26H26N4O5S CC(=O)OCC1=C(N2C(SC1)[C@H](NC3=NCCN3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 12375 CHEMBL13612 0 560.64 4.16 167.15 8 2 1 10 N 8.57 4.01 2.57 4 39 .22 9 2 0 560.1188 BASE C28H24N4O5S2 CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cscc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12405 CHEMBL276245 0 598.63 4.13 176.21 10 3 1 11 N 3.12 6.28 4.09 1.18 4 43 .17 11 3 1 598.1522 ACID C31H26N4O7S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(ccc4[nH]3)C(=O)O)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12406 CHEMBL269426 0 583.66 3.6 164.94 9 3 1 11 N 10.95 8.75 3.4 1.95 4 42 .18 10 4 0 583.1889 BASE C31H29N5O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(CN)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12416 CHEMBL267784 0 626.77 5.58 191.94 9 2 2 10 N 11.19 6.09 4.84 4.8 5 43 .11 9 2 1 626.1229 NEUTRAL C31H26N6O3S3 Cc1nnc(SCC2=C(N3C(SC2)[C@H](Nc4nc5ccccc5[nH]4)C3=O)C(=O)OC(c6ccccc6)c7ccccc7)s1 12419 CHEMBL269315 0 458.53 2.44 128.06 8 1 0 8 N 6.16 3.14 3.12 2 32 .47 9 1 0 458.1624 NEUTRAL C22H26N4O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4n3C)C2=O)C(=O)OC(C)(C)C 12420 CHEMBL276269 0 500.61 3.79 128.06 8 1 1 9 N 4.97 4.73 4.73 2 35 .41 9 1 0 500.2093 NEUTRAL C25H32N4O5S CC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4n3CC(=O)OC(C)(C)C)C2=O)C(=O)OC(C)(C)C 12426 CHEMBL13433 0 452.55 .19 177.23 11 2 1 8 N 8.84 1.09 -.26 1 30 .31 11 2 1 452.1413 BASE C17H24N8O3S2 Cn1nnnc1SCC2=C(N3C(SC2)[C@H](NC4=NCCN4)C3=O)C(=O)OC(C)(C)C 12435 CHEMBL13731 0 556.63 4.09 148.78 9 4 1 8 N 9.63 7.99 3.28 2.66 3 40 .18 9 4 0 556.178 NEUTRAL C30H28N4O5S CC1=C(N2C(SC1)[C@H](NC3=NC(CN3)c4ccc(O)c(O)c4)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12436 CHEMBL13734 0 549.64 4.45 132.11 8 2 1 8 N 7.71 4.01 3.54 3 40 .31 8 2 0 549.1835 NEUTRAL C31H27N5O3S CC1=C(N2C(SC1)[C@H](NC3=NC(CN3)c4ccc(cc4)C#N)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12440 CHEMBL13545 0 468.62 1.07 187.65 10 2 0 8 N 8.84 2.09 .74 1 30 .32 9 2 0 468.1072 BASE C18H24N6O3S3 Cc1nnc(SCC2=C(N3C(SC2)[C@H](NC4=NCCN4)C3=O)C(=O)OC(C)(C)C)s1 12459 CHEMBL275939 0 570.62 4.26 159.15 9 3 1 10 N 8.86 6.46 3.61 3.49 4 41 .19 10 3 0 570.1573 NEUTRAL C30H26N4O6S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(O)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12464 CHEMBL13694 0 496.58 5.21 112.62 6 2 1 7 N 11.19 6.09 4.6 4.56 4 36 .27 7 2 1 496.1569 NEUTRAL C28H24N4O3S CC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12465 CHEMBL530 Amdinocillin | Mecillinam | Ro-109070 | Coactin 4 325.43 1.19 98.51 6 1 0 3 N 9.04 2.33 -.2 0 22 .48 6 1 0 325.146 BASE C15H23N3O3S CC1(C)S[C@@H]2[C@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O 12474 CHEMBL275692 0 554.62 4.5 138.92 8 2 1 10 N 11.19 6.09 4.24 4.2 4 40 .22 9 2 0 554.1624 NEUTRAL C30H26N4O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12475 CHEMBL267787 0 570.62 4.26 159.15 9 3 1 10 N 8.7 5.72 3.61 3.5 4 41 .19 10 3 0 570.1573 NEUTRAL C30H26N4O6S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4c(O)cccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12476 CHEMBL427635 0 462.56 3.17 99.54 7 1 0 7 N 9.8 2.82 .96 2 33 .5 7 1 0 462.1726 BASE C25H26N4O3S CN1CCN=C1N[C@H]2C3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)C 12478 CHEMBL274664 0 445.49 1.84 151.8 9 2 0 8 N 6.65 1.02 .95 2 31 .46 10 2 0 445.142 NEUTRAL C20H23N5O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4ccc[nH]c4n3)C2=O)C(=O)OC(C)(C)C 12480 CHEMBL274203 0 448.54 2.96 108.32 7 2 0 7 N 8.84 2.77 1.43 2 32 .5 7 2 0 448.1569 BASE C24H24N4O3S CC1=C(N2C(SC1)[C@H](NC3=NCCN3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 12486 CHEMBL267785 0 489.5 2.13 184.73 10 2 0 9 N 9.42 4.22 3.06 3.06 2 34 .23 12 2 1 489.1318 NEUTRAL C21H23N5O7S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(ccc4[nH]3)[N+](=O)[O-])C2=O)C(=O)OC(C)(C)C 12488 CHEMBL275137 0 568.64 4.99 138.92 8 2 1 10 N 11.22 6.37 4.62 4.55 4 41 .2 9 2 0 568.178 NEUTRAL C31H28N4O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(C)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12489 CHEMBL268857 0 568.64 4.99 138.92 8 2 1 10 N 11.74 6.31 4.62 4.56 4 41 .2 9 2 0 568.178 NEUTRAL C31H28N4O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4c(C)cccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12493 CHEMBL269698 0 622.61 5.44 138.92 8 2 2 11 N 10.13 4.89 4.79 4.79 4 44 .17 9 2 1 622.1498 NEUTRAL C31H25F3N4O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(ccc4[nH]3)C(F)(F)F)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12512 CHEMBL13672 0 445.49 1.78 151.8 9 2 0 8 N 10.48 .76 -1.21 2 31 .46 10 2 0 445.142 BASE C20H23N5O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc[nH]cc4n3)C2=O)C(=O)OC(C)(C)C 12520 CHEMBL273963 0 569.63 3.75 164.94 9 3 1 10 N 13.06 6.33 3.76 3.72 4 41 .15 10 4 0 569.1733 NEUTRAL C30H27N5O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4c(N)cccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12523 CHEMBL13737 0 491.56 1.95 151.41 8 3 0 8 N 7.02 1.89 1.81 2 35 .37 9 4 0 491.1627 NEUTRAL C25H25N5O4S CC1=C(N2C(SC1)[C@H](NC3=NC(CN3)C(=O)N)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 12524 CHEMBL268942 0 571.67 5.07 151.36 8 1 2 10 N 2.66 5.46 5.46 4 40 .21 8 1 1 571.1236 NEUTRAL C30H25N3O5S2 CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4s3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12533 CHEMBL13758 0 459.52 1.49 164.94 9 3 0 8 N 10.74 6.93 2.28 2.1 2 32 .3 10 4 0 459.1576 NEUTRAL C21H25N5O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(N)ccc4[nH]3)C2=O)C(=O)OC(C)(C)C 12557 CHEMBL276485 0 501.56 1.35 168.02 9 3 1 9 N 10.45 5.93 2.66 2.65 2 35 .34 11 3 1 501.1682 NEUTRAL C23H27N5O6S CC(=O)Nc1ccc2[nH]c(N[C@H]3C4SCC(=C(N4C3=O)C(=O)OC(C)(C)C)COC(=O)C)nc2c1 12560 CHEMBL416710 0 460.55 2.9 108.32 7 2 0 7 N 9.62 3.12 1.32 2 33 .48 7 2 0 460.1569 BASE C25H24N4O3S CC1=C(N2C(SC1)[C@H](NC3=NC4CC4N3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12562 CHEMBL417801 0 497.56 5.22 109.97 6 1 1 7 N 2.1 4.89 4.89 4 36 .28 7 1 1 497.1409 NEUTRAL C28H23N3O4S CC1=C(N2C(SC1)[C@H](Nc3oc4ccccc4n3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12573 CHEMBL13554 0 593.65 4.41 162.7 9 2 1 11 N 10.66 5.64 3.3 3.29 4 43 .19 10 2 0 593.1733 NEUTRAL C32H27N5O5S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(CC#N)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12574 CHEMBL267520 0 584.64 3.89 159.15 9 3 1 11 N 10.9 5.92 3.13 3.1 4 42 .18 10 3 0 584.173 NEUTRAL C31H28N4O6S CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(CO)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 12578 CHEMBL13586 0 476.59 3.72 108.32 7 2 0 7 N 8.95 3.85 2.42 2 34 .46 7 2 0 476.1882 BASE C26H28N4O3S CC1NC(=NC1C)N[C@H]2C3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)C 12780 CHEMBL269316 0 462.56 3.34 108.32 7 2 0 7 N 8.88 3.31 1.93 2 33 .48 7 2 0 462.1726 BASE C25H26N4O3S CC1CN=C(N[C@H]2C3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)C)N1 12816 CHEMBL276686 0 524.63 4.58 108.32 7 2 1 8 N 8.06 4.5 3.77 3 38 .33 7 2 0 524.1882 NEUTRAL C30H28N4O3S CC1=C(N2C(SC1)[C@H](NC3=NC(CN3)c4ccccc4)C2=O)C(=O)OC(c5ccccc5)c6ccccc6 13800 CHEMBL276034 0 402.51 -1.6 115.17 6 3 0 6 N 4.27 10.12 .09 -2.41 1 28 .49 6 3 0 402.1613 ZWITTERION C21H26N2O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](Cc4ccccc4)C3 13833 CHEMBL14057 0 447.55 -2.76 150.42 8 4 0 8 N 4.27 9.36 -.98 -4.38 1 31 .31 8 5 0 447.1828 ZWITTERION C22H29N3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](COc4ccc(CN)cc4)C3 13871 CHEMBL14617 0 463.61 -2.21 166.49 8 4 0 8 N 4.27 9.34 -.4 -3.76 1 31 .25 7 5 0 463.1599 ZWITTERION C22H29N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4ccc(CN)cc4)C3 13888 CHEMBL14160 0 416.53 -1.14 115.17 6 3 0 7 N 4.27 10.05 .64 -1.86 1 29 .48 6 3 0 416.177 ZWITTERION C22H28N2O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CCc4ccccc4)C3 13900 CHEMBL275668 0 431.55 -2.49 141.19 7 4 0 7 N 4.27 9.83 -.73 -4.14 1 30 .35 7 5 0 431.1879 ZWITTERION C22H29N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](Cc4ccc(CN)cc4)C3 13906 CHEMBL14312 0 463.61 -2.21 166.49 8 4 0 8 N 4.27 9.34 -.4 -3.76 1 31 .25 7 5 0 463.1599 ZWITTERION C22H29N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](CSc4ccc(CN)cc4)C3 13910 CHEMBL268234 0 431.55 -2.49 141.19 7 4 0 7 N 4.27 9.83 -.73 -4.14 1 30 .35 7 5 0 431.1879 ZWITTERION C22H29N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](Cc4ccc(CN)cc4)C3 13914 CHEMBL14044 0 417.52 -2.04 127.2 7 4 0 7 N 4.27 9.65 -.53 -3.03 1 29 .38 7 4 0 417.1722 ZWITTERION C21H27N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CNc4ccccc4)C3 13915 CHEMBL14454 0 418.51 -1.87 124.4 7 3 0 7 N 4.27 9.26 -.06 -2.57 1 29 .44 7 3 0 418.1562 ZWITTERION C21H26N2O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](COc4ccccc4)C3 13935 CHEMBL416711 0 446.56 -2.94 153.22 8 5 0 8 N 4.27 9.85 -1.3 -4.77 1 31 .27 8 6 1 446.1988 ZWITTERION C22H30N4O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CNc4ccc(CN)cc4)C3 13938 CHEMBL280023 0 445.57 -2.04 141.19 7 4 0 8 N 4.27 10.03 -.19 -3.62 1 31 .34 7 5 0 445.2035 ZWITTERION C23H31N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CCc4ccc(CN)cc4)C3 13942 CHEMBL416158 0 417.52 -2.81 141.19 7 4 0 6 N 4.27 9.44 -.98 -4.3 1 29 .37 7 5 0 417.1722 ZWITTERION C21H27N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)c4ccc(CN)cc4 13943 CHEMBL14430 0 417.52 -2.81 141.19 7 4 0 6 N 4.27 9.44 -.98 -4.3 1 29 .37 7 5 0 417.1722 ZWITTERION C21H27N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CN)cc4 13946 CHEMBL277818 0 434.57 -1.31 140.47 7 3 0 7 N 4.27 9.33 .41 -2.09 1 29 .36 6 3 0 434.1334 ZWITTERION C21H26N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4ccccc4)C3 14036 CHEMBL14659 0 478.5 .9 176.19 10 1 0 5 N 7.54 -.67 -.9 1 32 .36 11 1 1 478.0617 NEUTRAL C19H18N4O7S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(SC3=NC(=O)C(=O)NN3C)S2(=O)=O)C(=O)c4ccccc4 14043 CHEMBL14495 0 321.35 .9 89.13 5 0 0 3 N -1.02 -1.02 1 22 .61 6 0 0 321.0671 NEUTRAL C15H15NO5S CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)CS2(=O)=O)C(=O)c3ccccc3 14079 CHEMBL14406 0 529.62 .51 226.92 13 0 2 8 N .66 -1.04 -1.04 2 34 .34 14 0 1 529.0984 NEUTRAL C17H23N9O5S3 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)C(Sc4nnnn4C)S2(=O)=O)C(=O)C(C)(C)C 14107 CHEMBL14827 0 415.49 .27 158.02 9 0 0 6 N .66 -2.15 -2.15 1 27 .47 10 0 0 415.0984 NEUTRAL C15H21N5O5S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)C(C)(C)C 14119 CHEMBL276573 0 415.49 1.02 158.02 9 0 0 5 N .45 -.46 -.46 1 27 .64 10 0 0 415.0984 NEUTRAL C15H21N5O5S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(Sc3nnnn3C)S2(=O)=O)C(=O)C(C)(C)C 14120 CHEMBL14670 0 458.51 .77 176.19 10 1 0 5 N 7.55 -1.03 -1.26 0 30 .46 11 1 1 458.093 NEUTRAL C17H22N4O7S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(SC3=NC(=O)C(=O)NN3C)S2(=O)=O)C(=O)C(C)(C)C 14158 CHEMBL278425 0 431.55 1.15 168.45 8 0 0 6 N -1.14 -1.14 1 27 .48 8 0 0 431.0643 NEUTRAL C16H21N3O5S3 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnc(C)s3)CS2(=O)=O)C(=O)C(C)(C)C 14164 CHEMBL273858 0 431.55 1.9 168.44 8 0 0 5 N -.25 -.25 1 27 .64 8 0 0 431.0643 NEUTRAL C16H21N3O5S3 CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(Sc3nnc(C)s3)S2(=O)=O)C(=O)C(C)(C)C 14165 CHEMBL273859 0 561.74 2.27 247.76 11 0 2 8 N .16 .16 2 34 .33 10 0 0 561.0303 NEUTRAL C19H23N5O5S5 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnc(C)s3)C(Sc4nnc(C)s4)S2(=O)=O)C(=O)C(C)(C)C 14166 CHEMBL14062 0 435.48 .39 158.02 9 0 0 6 N .66 -1.79 -1.79 2 29 .36 10 0 0 435.0671 NEUTRAL C17H17N5O5S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)c4ccccc4 14209 CHEMBL275207 0 549.61 .64 226.92 13 0 2 8 N .66 -.68 -.68 3 36 .21 14 0 1 549.0671 NEUTRAL C19H19N9O5S3 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)C(Sc4nnnn4C)S2(=O)=O)C(=O)c5ccccc5 14219 CHEMBL14737 0 435.48 1.14 158.02 9 0 0 5 N .45 -.1 -.1 2 29 .5 10 0 0 435.0671 NEUTRAL C17H17N5O5S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(Sc3nnnn3C)S2(=O)=O)C(=O)c4ccccc4 14237 CHEMBL274694 0 301.36 .77 89.13 5 0 0 3 N -1.38 -1.38 0 20 .72 6 0 0 301.0984 NEUTRAL C13H19NO5S CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)CS2(=O)=O)C(=O)C(C)(C)C 15134 CHEMBL14703 0 523.61 -1.6 238.94 10 2 1 8 N 2.67 1.7 -2.52 -1.97 2 34 .17 12 3 1 523.0766 ACID C19H21N7O5S3 CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3scc[n+]3C)\c4csc(N)n4 15137 CHEMBL278967 0 537.64 -1.46 238.93 10 2 1 8 N 2.67 1.7 -1.98 -1.42 2 35 .17 12 3 1 537.0923 ACID C20H23N7O5S3 CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3scc(C)[n+]3C)\c4csc(N)n4 15162 CHEMBL15279 0 609.7 -.96 265.24 12 2 2 11 N 2.65 1.7 -2.03 -1.47 2 40 .1 14 3 1 609.1134 ACID C23H27N7O7S3 CCOC(=O)c1sc(N(C)CC2=C(N3C(SC2)C(NC(=O)\C(=N/OC)\c4csc(N)n4)C3=O)C(=O)[O-])[n+](C)c1C 15183 CHEMBL15268 0 603.74 .27 238.93 10 2 1 10 N 2.67 1.85 .02 .6 2 40 .09 12 3 1 603.1392 ACID C25H29N7O5S3 CN(CC1=C(N2C(SC1)C(NC(=O)\C(=N/OCC=C)\c3csc(N)n3)C2=O)C(=O)[O-])c4sc5CCCCc5[n+]4C 15184 CHEMBL278209 0 591.73 0 238.93 10 2 1 9 N 2.67 1.78 -.14 .43 2 39 .17 12 3 1 591.1392 ACID C24H29N7O5S3 CCO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3sc4CCCCc4[n+]3C)\c5csc(N)n5 15189 CHEMBL279407 0 551.66 -1.31 238.93 10 2 1 8 N 2.67 1.7 -1.77 -1.21 2 36 .17 12 3 1 551.1079 ACID C21H25N7O5S3 CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3sc(C)c(C)[n+]3C)\c4csc(N)n4 15210 CHEMBL14870 0 577.7 -.35 238.93 10 2 1 8 N 2.67 1.7 -.65 -.09 2 38 .18 12 3 1 577.1236 ACID C23H27N7O5S3 CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3sc4CCCCc4[n+]3C)\c5csc(N)n5 15214 CHEMBL436339 0 563.67 -.84 238.93 10 2 1 10 N 2.67 1.85 -1.31 -.73 2 37 .09 12 3 1 563.1079 ACID C22H25N7O5S3 CN(CC1=C(N2C(SC1)C(NC(=O)\C(=N/OCC=C)\c3csc(N)n3)C2=O)C(=O)[O-])c4scc(C)[n+]4C 15243 CHEMBL15277 0 551.66 -1.11 238.93 10 2 1 9 N 2.67 1.78 -1.47 -.9 2 36 .17 12 3 1 551.1079 ACID C21H25N7O5S3 CCO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3scc(C)[n+]3C)\c4csc(N)n4 15263 CHEMBL262972 0 580.66 -2.16 282.02 11 3 2 9 N 2.66 1.7 -3.78 -3.22 2 38 .12 14 5 1 580.0981 ACID C21H24N8O6S3 CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3sc(C(=O)N)c(C)[n+]3C)\c4csc(N)n4 15264 CHEMBL275619 0 635.74 -.34 265.24 12 2 2 13 N 2.65 1.85 -1.36 -.78 2 42 .05 14 3 1 635.1291 ACID C25H29N7O7S3 CCOC(=O)c1sc(N(C)CC2=C(N3C(SC2)C(NC(=O)\C(=N/OCC=C)\c4csc(N)n4)C3=O)C(=O)[O-])[n+](C)c1C 15265 CHEMBL15086 0 623.72 -.61 265.24 12 2 2 12 N 2.65 1.78 -1.52 -.95 2 41 .1 14 3 1 623.1291 ACID C24H29N7O7S3 CCO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3sc(C(=O)OCC)c(C)[n+]3C)\c4csc(N)n4 16716 CHEMBL575 X-1497 | Staphcillin | Methicillin | Meticillin | Methicillin sodium | Meticillin Sodium | BRL-1241 | SQ-16123 | Celpillina 4 380.42 1.06 130.47 7 2 0 5 N 2.44 1.02 -2.71 1 26 .73 8 2 0 380.1042 ACID C17H20N2O6S COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 19392 CHEMBL17437 0 459.6 -1.65 127.2 7 4 0 8 N 4.27 9.7 -.05 -3.41 1 32 .34 7 4 0 459.2192 ZWITTERION C24H33N3O4S CC(C)NCc1ccc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 19490 CHEMBL17251 0 476.61 -1.74 190.34 8 5 0 8 N 4.27 9 -.96 -4.14 1 32 .17 8 6 1 476.1552 ZWITTERION C22H28N4O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CSC(=N)N)cc4 19503 CHEMBL17033 0 474.57 -3.53 170.29 8 5 0 9 N 4.27 9.11 -1.86 -4.39 1 33 .23 9 6 1 474.1937 ZWITTERION C23H30N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CNCC(=O)N)cc4 19551 CHEMBL17717 0 459.56 -2.95 179.57 9 5 0 7 N 4.27 12.56 -1.36 -4.74 1 32 .16 9 7 1 459.194 ZWITTERION C22H29N5O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CN=C(N)N)cc4 19564 CHEMBL17752 0 421.51 -3.01 140.34 7 4 0 7 N 4.27 9.06 -1.33 -4.59 1 29 .34 8 4 0 421.1671 ZWITTERION C20H27N3O5S CNCc1oc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 19565 CHEMBL17552 0 437.58 -2.46 155.43 7 4 0 7 N 4.27 9.14 -.6 -3.88 1 29 .35 7 4 0 437.1443 ZWITTERION C20H27N3O4S2 CNCc1ccc(s1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 19575 CHEMBL17630 0 445.57 -2.03 127.2 7 4 0 8 N 4.27 9.7 -.4 -3.77 1 31 .34 7 4 0 445.2035 ZWITTERION C23H31N3O4S CCNCc1ccc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 19577 CHEMBL17917 0 445.57 -2.23 141.19 7 4 0 6 N 4.27 9.43 .16 -3.2 1 31 .36 7 5 0 445.2035 ZWITTERION C23H31N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(C)(C)N 19588 CHEMBL17699 0 431.55 -2.43 141.19 7 4 0 6 N 4.27 9.11 -.25 -3.57 1 30 .37 7 5 0 431.1879 ZWITTERION C22H29N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(C)N 19604 CHEMBL17658 0 458.57 -2.74 153.54 8 4 0 7 N 4.27 11.41 -4.35 -7.74 1 32 .2 8 5 0 458.1988 ZWITTERION C23H30N4O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(C\N=C(\C)/N)cc4 19607 CHEMBL279325 0 431.55 -2.38 127.2 7 4 0 7 N 4.27 9.65 -.91 -4.27 1 30 .36 7 4 0 431.1879 ZWITTERION C22H29N3O4S CNCc1ccc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 19608 CHEMBL17700 0 467.58 -1.9 141.19 7 4 0 6 N 4.27 9.15 .31 -2.94 2 33 .36 7 5 0 467.1879 ZWITTERION C25H29N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CN)c5ccccc45 19615 CHEMBL17558 0 474.57 -3.68 184.28 8 5 0 8 N 4.27 9.08 -1.35 -4.2 1 33 .24 9 7 1 474.1937 ZWITTERION C23H30N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)[C@H](N)CC(=O)N 19616 CHEMBL17606 0 457.59 -1.85 141.19 7 4 0 8 N 4.27 9.1 .01 -3.28 1 32 .27 7 5 0 457.2035 ZWITTERION C24H31N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(N)CC=C 19755 CHEMBL277773 0 461.57 -2.92 147.43 8 5 0 9 N 4.27 9.11 -1.63 -4.84 1 32 .19 8 5 0 461.1984 ZWITTERION C23H31N3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CNCCO)cc4 19839 CHEMBL18137 0 460.55 -3.82 184.28 8 5 0 7 N 4.27 8.96 -1.7 -4.27 1 32 .26 9 7 1 460.178 ZWITTERION C22H28N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(N)C(=O)N 19849 CHEMBL417267 0 445.57 -1.91 141.19 7 4 0 7 N 4.27 9.41 .26 -3.1 1 31 .36 7 5 0 445.2035 ZWITTERION C23H31N3O4S CCC(N)c1ccc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 19855 CHEMBL17846 0 491.67 -1.82 166.49 8 4 0 9 N 4.27 9.06 .28 -2.93 1 33 .29 7 5 0 491.1912 ZWITTERION C24H33N3O4S2 CCSCC(N)c1ccc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 19878 CHEMBL278723 0 431.55 -2.49 141.19 7 4 0 7 N 4.27 9.95 -.91 -4.31 1 30 .35 7 5 0 431.1879 ZWITTERION C22H29N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CCN)cc4 19882 CHEMBL428860 0 443.56 -2.47 141.19 7 4 0 6 N 4.27 9.23 -.47 -3.35 1 31 .36 7 5 0 443.1879 ZWITTERION C23H29N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C5(N)CC5 19889 CHEMBL416168 0 423.55 -2.89 169.42 7 4 0 6 N 4.27 8.88 -.83 -3.98 1 28 .36 7 5 0 423.1286 ZWITTERION C19H25N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CN)s4 19926 CHEMBL17820 0 417.52 -2.81 141.19 7 4 0 6 N 4.27 9.21 -.79 -4.1 1 29 .37 7 5 0 417.1722 ZWITTERION C21H27N3O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4cccc(CN)c4 20141 CHEMBL277601 0 461.57 -3.26 161.41 8 5 0 8 N 4.27 9.08 -1.47 -4.76 1 32 .25 8 6 1 461.1984 ZWITTERION C23H31N3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(N)CCO 20155 CHEMBL277141 0 474.57 -3.68 184.28 8 5 0 8 N 4.27 9.08 -1.35 -4.2 1 33 .24 9 7 1 474.1937 ZWITTERION C23H30N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)[C@@H](N)CC(=O)N 21653 CHEMBL18418 0 347.32 -3.69 142.19 7 4 0 4 N 3.96 7.18 -2.88 -5.9 1 25 .41 9 5 0 347.1117 ACID C16H17N3O6 CC1=C(N2[C@H](CO1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 21654 CHEMBL18540 0 375.4 -2.43 158.26 7 4 0 5 N 2.81 7.17 -1.11 -4.26 1 26 .42 8 5 0 375.0889 ACID C17H17N3O5S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C)c3ccc(O)cc3 21670 CHEMBL18948 0 373.36 -3.22 142.19 7 4 0 5 N 4.37 7.18 -2.49 -5.34 1 27 .4 9 5 0 373.1274 ACID C18H19N3O6 N[C@@H](C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)C3CC3)c4ccc(O)cc4 21681 CHEMBL276568 Cefzil 0 389.43 -2.03 158.26 7 4 0 5 N 2.92 7.17 -.6 -3.76 1 27 .42 8 5 0 389.1045 ACID C18H19N3O5S C\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 21682 CHEMBL274034 0 427.33 -2.57 142.19 7 4 0 6 N 4.12 7.18 -3.44 -6.39 1 30 .37 9 5 0 427.0991 ACID C18H16F3N3O6 N[C@@H](C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)\C=C\C(F)(F)F)c3ccc(O)cc3 21683 CHEMBL19254 0 359.33 -3.42 142.19 7 4 0 5 N 4.23 7.18 -2.74 -5.65 1 26 .4 9 5 0 359.1117 ACID C17H17N3O6 N[C@@H](C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)C=C)c3ccc(O)cc3 21684 CHEMBL277097 0 375.38 -2.71 142.19 7 4 0 6 N 4.34 7.18 -1.86 -4.73 1 27 .4 9 5 0 375.143 ACID C18H21N3O6 CCCC1=C(N2[C@H](CO1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 21699 CHEMBL277767 0 333.3 -4.21 142.19 7 4 0 4 N 4.2 7.18 -3.3 -6.23 1 24 .41 9 5 0 333.0961 ACID C15H15N3O6 N[C@@H](C(=O)N[C@H]1[C@H]2COC=C(N2C1=O)C(=O)O)c3ccc(O)cc3 21700 CHEMBL18825 0 389.43 -1.98 158.26 7 4 0 6 N 3.03 7.17 -.09 -3.25 1 27 .32 8 5 0 389.1045 ACID C18H19N3O5S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CC=C)c3ccc(O)cc3 21703 CHEMBL279339 0 373.36 -3.1 142.19 7 4 0 6 N 4.31 7.18 -2.67 -5.56 1 27 .31 9 5 0 373.1274 ACID C18H19N3O6 N[C@@H](C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CC=C)c3ccc(O)cc3 21719 CHEMBL277997 0 373.36 -3.02 142.19 7 4 0 5 N 4.27 7.18 -2.23 -5.13 1 27 .4 9 5 0 373.1274 ACID C18H19N3O6 C\C=C\C1=C(N2[C@H](CO1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 23273 CHEMBL278083 0 615.66 .04 262.9 12 5 2 11 N 2.42 1.7 -4.14 -3.58 3 42 .08 15 6 2 615.1444 ACID C25H27N8O7S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(CO)nn4CCO)/c5csc(N)n5 23274 CHEMBL19697 0 571.61 .37 253.53 11 5 2 9 N 2.41 1.7 -3.25 -2.69 3 39 .1 14 6 2 571.1182 ACID C23H23N8O6S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(CO)[nH]n4)/c5csc(N)n5 23275 CHEMBL19560 0 541.58 .9 233.3 10 4 1 8 N 2.41 1.7 -2.43 -1.87 3 37 .14 13 5 1 541.1076 ACID C22H21N8O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc[nH]n4)/c5csc(N)n5 23290 CHEMBL433035 0 555.61 1.04 233.3 10 4 1 8 N 2.41 1.7 -2.08 -1.52 3 38 .13 13 5 1 555.1233 ACID C23H23N8O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(C)[nH]n4)/c5csc(N)n5 23291 CHEMBL19733 0 585.64 .57 242.67 11 4 2 9 N 2.42 1.7 -3.68 -3.12 3 40 .12 14 5 1 585.1338 ACID C24H25N8O6S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(CO)nn4C)/c5csc(N)n5 23292 CHEMBL279020 0 584.61 .19 276.4 11 5 2 9 N 2.4 1.7 -3.66 -3.1 3 40 .1 15 7 2 584.1134 ACID C23H22N9O6S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc([nH]n4)C(=O)N)/c5csc(N)n5 23332 CHEMBL19302 0 600.65 -.06 268.7 12 5 2 10 N 13.04 13.52 .47 -1.65 3 41 .09 15 7 2 600.1447 BASE C24H26N9O6S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(N)n(CCO)n4)/c5csc(N)n5 23407 CHEMBL428522 0 570.62 .48 248.46 11 4 2 8 N 2.41 1.7 -3.98 -3.42 3 39 .13 14 6 2 570.1342 ACID C23H24N9O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(N)n(C)n4)/c5csc(N)n5 23408 CHEMBL19804 0 556.6 .27 259.33 11 5 2 8 N 2.41 1.7 -3.55 -2.99 3 38 .11 14 7 2 556.1185 ACID C22H22N9O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(N)[nH]n4)/c5csc(N)n5 23420 CHEMBL281631 0 514.58 -.04 207.45 9 2 1 7 N 2.43 1.7 -2.08 -1.53 2 35 .22 11 3 1 514.1093 ACID C22H22N6O5S2 CO\N=C(\C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCc34)/c5csc(N)n5 23468 CHEMBL19881 0 628.66 -.15 285.77 12 5 2 11 N 2.41 1.7 -3.89 -3.33 3 43 .08 16 7 2 628.1397 ACID C25H26N9O7S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(nn4CCO)C(=O)N)/c5csc(N)n5 23503 CHEMBL408812 0 598.63 .39 265.54 11 4 2 9 N 2.42 1.7 -3.44 -2.87 3 41 .11 15 6 2 598.1291 ACID C24H24N9O6S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(nn4C)C(=O)N)/c5csc(N)n5 24806 CHEMBL615 Beepen VK | Beepen-Vk | Pen-Vee K | Betapen-Vk | Penapar-VK | Penapar-Vk | V-Cillin K | V-Cillin-K | Bicillin V2 | Penicillin V | Pfizerpen Vk | Uticillin Vk | V-Cillin | Veetids | Penicillin Vk | Penicillin Benzathine Phenoxymethyl | Penicillin Potassium Phenoxymethyl | Phenoxymethylpenicillin Potassium | Penicillin-VK | Penicillin-Vk | Ledercillin Vk | Phenomycilline | Penicillin V Potassium | Penicillin V Benzathine | Phenoxymethylpenicillin | Penicillin Phenoxymethyl | Phenoxymethylpenicillin K 4 350.39 .92 121.24 6 2 0 5 N 2.44 1.94 -1.79 1 24 .76 7 2 0 350.0936 ACID C16H18N2O5S CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O 24911 CHEMBL279034 0 466.48 .43 192.84 9 2 0 9 N 3.56 .44 -3.07 1 31 .3 10 2 0 466.0505 ACID C19H18N2O8S2 COC(=O)\C=C\1/SC2C(NC(=O)Cc3cccs3)C(=O)N2C(=C1COC(=O)C)C(=O)O 24955 CHEMBL281362 0 408.45 1.14 166.54 7 2 0 6 N 3.36 .6 -2.98 1 27 .4 8 2 0 408.045 ACID C17H16N2O6S2 COC(=O)\C=C/1\SC2C(NC(=O)Cc3cccs3)C(=O)N2C(=C1C)C(=O)O 24991 CHEMBL617 Synclotin | Cephalothin | Toricelocin | Cefalotin Sodium | Cefalotin | Seffin | Cephalothin Sodium | Averon | 38253 | Keflin 4 396.44 .41 166.55 7 2 0 7 N 2.68 .09 -3.62 1 26 .5 8 2 0 396.045 ACID C16H16N2O6S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 25001 CHEMBL278835 0 418.42 .53 158.53 8 3 0 6 N 3.36 .61 -2.98 1 29 .34 9 3 0 418.0835 ACID C19H18N2O7S COC(=O)\C=C\1/SC2C(NC(=O)C(O)c3ccccc3)C(=O)N2C(=C1C)C(=O)O 25044 CHEMBL20187 0 435.41 .54 173.03 9 2 0 7 N 3.34 1.94 -1.68 1 30 .2 11 2 1 435.0736 ACID C18H17N3O8S CO\N=C(\C(=O)NC1C2S\C(=C/C(=O)OC)\C(=C(N2C1=O)C(=O)O)C)/c3occc3 25074 CHEMBL280115 0 408.45 1.14 166.54 7 2 0 6 N 3.36 .6 -2.98 1 27 .4 8 2 0 408.045 ACID C17H16N2O6S2 COC(=O)\C=C\1/SC2C(NC(=O)Cc3cccs3)C(=O)N2C(=C1C)C(=O)O 26384 CHEMBL278773 0 272.32 -4.09 129.16 6 3 0 5 N 4.2 9.04 -3.07 -5.57 0 18 .44 6 4 0 272.0831 ZWITTERION C11H16N2O4S C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN 26386 CHEMBL127 Merrem iv | Meropenem | SM-7338 | ICI-194660 | Merrem 4 383.46 -4.13 135.48 7 3 0 5 N 4.27 8.31 -1.23 -3.83 0 26 .41 8 3 0 383.1515 ACID C17H25N3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C 28915 CHEMBL23603 0 462.22 -1.06 112.73 5 3 0 5 N 3.72 6.58 .59 -2.66 1 28 .48 7 4 0 461.0198 ACID C17H15BrF3N3O4 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3cccc(Br)c3 28924 CHEMBL283808 0 398.34 -2.55 138.75 6 4 0 5 N 3.72 7.47 -2.09 -5.02 1 28 .32 8 6 1 398.1202 ACID C17H17F3N4O4 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccc(N)cc3 28953 CHEMBL423476 0 476.43 -2.9 167.27 7 4 0 7 N 3.72 6.69 -1.38 -4.71 1 32 .31 10 5 0 476.0977 ACID C18H19F3N4O6S CS(=O)(=O)Nc1cccc(c1)[C@@H](N)C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)O)C(F)(F)F 28957 CHEMBL23601 0 401.31 -1.6 112.73 5 3 0 5 N 3.72 6.82 -.6 -3.77 1 28 .41 7 4 0 401.0999 ACID C17H15F4N3O4 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccc(F)cc3 28977 CHEMBL25041 0 401.31 -1.6 112.73 5 3 0 5 N 3.72 6.61 -1.22 -4.47 1 28 .41 7 4 0 401.0999 ACID C17H15F4N3O4 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3cccc(F)c3 28978 CHEMBL283321 0 452.21 -.48 112.73 5 3 0 5 N 3.72 6.37 .42 -2.88 1 29 .52 7 4 0 451.0313 ACID C17H14Cl2F3N3O4 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccc(Cl)c(Cl)c3 28994 CHEMBL277259 0 397.35 -1.32 112.73 5 3 0 5 N 3.72 6.94 -.26 -3.38 1 28 .53 7 4 0 397.1249 ACID C18H18F3N3O4 Cc1cccc(c1)[C@@H](N)C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)O)C(F)(F)F 28995 CHEMBL22232 0 451.32 -.86 112.73 5 3 0 6 N 3.72 6.5 -.24 -3.52 1 31 .39 7 4 0 451.0967 ACID C18H15F6N3O4 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3cccc(c3)C(F)(F)F 28996 CHEMBL278355 0 490.45 -2.55 167.27 7 4 0 8 N 3.72 6.69 -.87 -4.18 1 33 .29 10 5 0 490.1134 ACID C19H21F3N4O6S CCS(=O)(=O)Nc1cccc(c1)[C@@H](N)C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)O)C(F)(F)F 28997 CHEMBL22384 0 399.32 -2.05 132.96 6 4 0 5 N 3.72 7.21 -1.48 -4.52 1 28 .42 8 5 0 399.1042 ACID C17H16F3N3O5 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccc(O)cc3 29005 CHEMBL680 Panacef | Alfatil | Ceclor | Compound 99638 | Cefaclor | Raniclor | Ceclor Cd | Cefaclor hydrate 4 367.81 -2.33 138.03 6 3 0 4 N 1.95 6.84 .14 -3.01 1 24 .51 7 4 0 367.0394 ACID C15H14ClN3O4S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 29008 CHEMBL440770 0 433.77 -1.38 132.96 6 4 0 5 N 3.72 6.91 -.86 -4.09 1 29 .42 8 5 0 433.0652 ACID C17H15ClF3N3O5 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccc(O)c(Cl)c3 29010 CHEMBL429231 0 383.32 -1.81 112.73 5 3 0 5 N 3.72 6.87 -.89 -4.03 1 27 .52 7 4 0 383.1093 ACID C17H16F3N3O4 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccccc3 29027 CHEMBL424216 0 397.35 -1.32 112.73 5 3 0 5 N 3.72 7.03 -.45 -3.54 1 28 .53 7 4 0 397.1249 ACID C18H18F3N3O4 Cc1ccc(cc1)[C@@H](N)C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)O)C(F)(F)F 29562 CHEMBL278158 SCH-53079 0 391.43 4.76 38.77 3 0 0 7 N 5.77 5.77 3 29 .55 4 0 0 391.1584 NEUTRAL C24H22FNO3 COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(F)cc3)C(=O)N2c4ccccc4 29597 CHEMBL23541 SCH-47949 | SCH-48461 0 401.5 5.53 38.77 3 0 1 8 N .33 5.93 5.93 3 30 .47 4 0 1 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 29616 CHEMBL417646 0 409.43 4.96 38.77 3 0 0 7 N 6.03 6.03 3 30 .52 4 0 0 409.1489 NEUTRAL C24H21F2NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(F)cc3F)C(=O)N2c4ccccc4 29617 CHEMBL280928 0 499.34 5.13 38.77 3 0 1 7 N 7.05 7.05 3 29 .33 4 0 1 499.0644 NEUTRAL C24H22INO3 COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(I)cc3)C(=O)N2c4ccccc4 29632 CHEMBL282061 0 421.46 4.74 48 4 0 0 8 N .39 5.64 5.64 3 31 .49 5 0 0 421.1689 NEUTRAL C25H24FNO4 COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(F)cc3)C(=O)N2c4ccc(OC)cc4 29651 CHEMBL23733 0 413.51 5.61 38.77 3 0 1 7 N 6.46 6.46 3 31 .47 4 0 1 413.1991 NEUTRAL C27H27NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc4CCCc4c3)C(=O)N2c5ccccc5 30240 CHEMBL428533 0 403.47 4.53 48 4 0 0 8 N .12 5.35 5.35 3 30 .52 5 0 0 403.1784 NEUTRAL C25H25NO4 COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccccc3)C(=O)N2c4ccc(OC)cc4 30292 CHEMBL26453 0 403.47 4.53 48 4 0 0 8 N 5.36 5.36 3 30 .52 5 0 0 403.1784 NEUTRAL C25H25NO4 COc1ccc(OCC[C@@H]2[C@H](N(C2=O)c3ccccc3)c4ccc(OC)cc4)cc1 30322 CHEMBL22701 0 418.44 4.45 84.59 5 0 0 8 N 5.43 5.43 3 31 .31 7 0 0 418.1529 NEUTRAL C24H22N2O5 COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(cc3)[N+](=O)[O-])C(=O)N2c4ccccc4 30952 CHEMBL440783 0 394.44 1.28 119.47 7 1 0 6 N 11.71 2.25 2.25 1 27 .57 8 1 0 394.1199 NEUTRAL C18H22N2O6S COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(OC)cccc3OC)C2=O 31319 CHEMBL26227 0 484.35 3.19 127.03 6 1 0 5 N 11.13 4.72 4.72 2 31 .51 8 1 0 483.0422 NEUTRAL C20H19Cl2N3O5S COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(C)onc3c4c(Cl)cccc4Cl)C2=O 31394 CHEMBL24174 0 449.91 2.53 127.03 6 1 0 5 N 11.23 4.44 4.44 2 30 .55 8 1 0 449.0812 NEUTRAL C20H20ClN3O5S COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(C)onc3c4ccccc4Cl)C2=O 31418 CHEMBL276972 0 417.44 .52 149.01 6 2 0 4 N 2.56 1.77 -1.95 2 29 .69 9 2 0 417.0995 ACID C19H19N3O6S Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@@H]4N([C@@H](C(=O)O)C(C)(C)[S+]4[O-])C3=O 31455 CHEMBL281444 0 415.46 1.86 127.03 6 1 0 5 N 11.32 4.16 4.16 2 29 .59 8 1 0 415.1202 NEUTRAL C20H21N3O5S COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(C)onc3c4ccccc4)C2=O 31563 CHEMBL281317 0 451.88 1.19 149.01 6 2 0 4 N 2.56 2.05 -1.67 2 30 .67 9 2 0 451.0605 ACID C19H18ClN3O6S Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@@H]4N([C@@H](C(=O)O)C(C)(C)[S+]4[O-])C3=O 32915 CHEMBL416561 0 263.27 -1.3 120.36 6 2 0 2 N 2.55 -.01 -3.73 0 17 .6 7 2 0 263.0464 ACID C9H13NO6S CC1(C)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C(=O)O 32916 CHEMBL25644 0 247.33 .69 121.71 5 2 0 2 N 2.43 4.12 .39 0 15 .55 4 1 0 247.0337 ACID C9H13NO3S2 CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(=O)O 32949 CHEMBL25766 0 279.33 -.33 138.93 6 2 0 2 N 2.54 1.31 -2.42 0 17 .52 6 1 0 279.0235 ACID C9H13NO5S2 CC1(C)[C@@H](N2[C@@H]([C@H](CS)C2=O)S1(=O)=O)C(=O)O 32985 CHEMBL26275 0 265.31 -.35 138.92 6 2 0 1 N 2.45 1.68 -2.46 0 16 .49 6 1 0 265.0079 ACID C8H11NO5S2 CC1(C)[C@@H](N2[C@@H]([C@@H](S)C2=O)S1(=O)=O)C(=O)O 32986 CHEMBL24275 0 233.31 .66 121.71 5 2 0 1 N 2.43 4.46 .56 0 14 .51 4 1 0 233.018 ACID C8H11NO3S2 CC1(C)S[C@@H]2[C@@H](S)C(=O)N2[C@H]1C(=O)O 33021 CHEMBL24351 0 233.31 .66 121.71 5 2 0 1 N 2.43 4.46 .56 0 14 .51 4 1 0 233.018 ACID C8H11NO3S2 CC1(C)S[C@@H]2[C@H](S)C(=O)N2[C@H]1C(=O)O 33037 CHEMBL24878 0 263.27 -1.3 120.36 6 2 0 2 N 2.55 -.01 -3.73 0 17 .6 7 2 0 263.0464 ACID C9H13NO6S CC1(C)[C@@H](N2[C@@H]([C@@H](CO)C2=O)S1(=O)=O)C(=O)O 33055 CHEMBL702 Piperacillin Sodium | CL-227193 | Piperacil | Pentacillin | Piperacillin | T-1220 | Isipen | Pipracil 4 517.55 -.08 181.72 8 3 1 6 N 2.44 1 -2.73 1 36 .35 12 3 1 517.1631 ACID C23H27N5O7S CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O 33120 CHEMBL277857 0 231.27 -.28 103.14 5 2 0 2 N 2.44 2.8 -.93 0 15 .64 5 2 0 231.0565 ACID C9H13NO4S CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(=O)O 33121 CHEMBL25613 0 231.27 -.28 103.14 5 2 0 2 N 2.44 2.8 -.93 0 15 .64 5 2 0 231.0565 ACID C9H13NO4S CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(=O)O 33219 CHEMBL24235 0 279.33 -.33 138.93 6 2 0 2 N 2.54 1.31 -2.42 0 17 .52 6 1 0 279.0235 ACID C9H13NO5S2 CC1(C)[C@@H](N2[C@@H]([C@@H](CS)C2=O)S1(=O)=O)C(=O)O 33220 CHEMBL277225 0 247.33 .69 121.71 5 2 0 2 N 2.43 4.12 .39 0 15 .55 4 1 0 247.0337 ACID C9H13NO3S2 CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(=O)O 40408 CHEMBL282621 0 917.89 1.05 330.39 18 8 3 13 N 10.92 5.21 1.2 3 65 .09 20 8 2 917.2313 BASE C44H43N3O17S COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](NC(=O)Cc8ccccc8)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO 40446 CHEMBL406975 0 997.95 .35 393.14 21 9 3 14 N 13.14 6.34 .03 -.05 3 69 .06 23 9 2 997.1881 NEUTRAL C44H43N3O20S2 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](NC(=O)C(c8ccccc8)S(=O)(=O)O)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO 40797 CHEMBL282534 0 913.85 -.34 367.69 20 9 3 15 N 11.54 4.05 0 2 64 .08 22 9 2 913.2211 BASE C41H43N3O19S COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](NC(=O)CCCC(=O)O)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO 40798 CHEMBL28740 0 799.75 -3.15 327.31 18 8 3 10 N 13.66 6.65 3.37 3.24 2 56 .09 19 9 2 799.1895 NEUTRAL C36H37N3O16S COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](N)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO 41202 CHEMBL282210 0 567.68 -2.02 301.25 13 5 2 10 N 2 8.8 -1.56 -4.3 2 36 .07 12 7 2 567.0487 ZWITTERION C20H21N7O5S4 NCCSCc1csc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1 41203 CHEMBL28846 0 642.82 -2.18 352.58 15 6 3 13 N 2.04 8.75 -1.01 -3.79 2 40 .03 13 9 2 642.063 ZWITTERION C22H26N8O5S5 NCCSCc1nc(SCCN)sc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O 41204 CHEMBL27575 0 582.7 -2.64 327.27 14 6 3 10 N 1.83 8.77 -.4 -3.14 2 37 .06 13 9 2 582.0596 ZWITTERION C20H22N8O5S4 NCCSCc1nc(N)sc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O 41264 CHEMBL31349 0 548.62 -2.46 285.9 14 5 2 9 N 1.85 7.85 -.47 -3.32 2 36 .07 13 7 2 548.0719 ACID C20H20N8O5S3 NCCSc1cncc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1 41265 CHEMBL285117 RWJ-54428 0 602.13 -2.31 301.25 13 5 2 10 N 1.9 8.84 -1.51 -4.37 2 37 .06 12 7 2 601.0097 ZWITTERION C20H20ClN7O5S4 NCCSCc1cnccc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O 41298 CHEMBL31899 0 568.67 -2.34 314.14 14 5 2 10 N 1.96 8.71 -.92 -3.66 2 36 .07 13 7 2 568.0439 ZWITTERION C19H20N8O5S4 NCCSCc1nnsc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O 41322 CHEMBL31900 0 548.62 -2.46 285.9 14 5 2 9 N 1.79 7.74 -.81 -3.68 2 36 .07 13 7 2 548.0719 ACID C20H20N8O5S3 NCCSc1nccnc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O 41341 CHEMBL417663 0 548.62 -1.95 285.9 14 5 2 9 N 1.87 7.97 -.02 -2.84 2 36 .04 13 7 2 548.0719 ACID C20H20N8O5S3 NCCSc1nccc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1 41359 CHEMBL28461 0 560.67 -1.23 260.13 12 5 2 10 N 2.3 8.94 -.29 -3.03 2 37 .08 11 7 2 560.097 ZWITTERION C23H24N6O5S3 NCCSCc1ccccc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O 41360 CHEMBL31193 0 561.66 -2.38 273.02 13 5 2 10 N 1.9 8.84 -1.62 -4.36 2 37 .07 12 7 2 561.0923 ZWITTERION C22H23N7O5S3 NCCSCc1cnccc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O 41367 CHEMBL263250 0 1036 1035.2249 C44H49N3O22S2 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](NC(=O)CSC8OC(CO)C(O)C(O)C8O)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO 41368 CHEMBL283005 0 923.91 1.01 358.63 18 8 3 13 N 10.85 8.13 6.69 5.95 3 64 .09 20 8 2 923.1877 NEUTRAL C42H41N3O17S2 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](NC(=O)Cc8cccs8)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO 41467 CHEMBL32031 0 568.67 -2.47 314.14 14 5 2 10 N 1.85 8.67 -1.21 -3.95 2 36 .07 13 7 2 568.0439 ZWITTERION C19H20N8O5S4 NCCSCc1nsc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1 41468 CHEMBL31932 0 574.7 -2.74 342.39 14 5 2 10 N 1.96 8.71 -1.28 -4.09 2 35 .06 13 7 2 574.0004 ZWITTERION C17H18N8O5S5 NCCSCc1nnsc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O 41602 CHEMBL31228 0 581.71 -2.17 301.25 13 5 2 10 N 2.11 8.78 -1.81 -4.55 2 37 .07 12 7 2 581.0643 ZWITTERION C21H23N7O5S4 Cc1nc(CSCCN)c(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)s1 41706 CHEMBL31525 0 554.65 -1.84 314.14 14 5 2 9 N 1.8 7.54 -.48 -3.42 2 35 .08 13 7 2 554.0283 ACID C18H18N8O5S4 NCCSc1nsc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1 41732 CHEMBL31239 0 602.13 -1.56 301.25 13 5 2 10 N 2.01 8.73 -.32 -3.06 2 37 .07 12 7 2 601.0097 ZWITTERION C20H20ClN7O5S4 NCCSCc1nc(Cl)sc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O 41770 CHEMBL284923 0 567.68 -2.43 301.25 13 5 2 10 N 2.11 8.78 -1.12 -3.86 2 36 .07 12 7 2 567.0487 ZWITTERION C20H21N7O5S4 NCCSCc1ncsc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O 41771 CHEMBL31514 0 568.67 -1.78 314.14 14 5 2 10 N 1.8 9.1 -.18 -2.92 2 36 .05 13 7 2 568.0439 ZWITTERION C19H20N8O5S4 NCCCSc1nsc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1 41974 CHEMBL31293 0 332.37 1.17 112.01 5 2 0 4 N 3.13 1.09 -2.54 1 23 .8 6 2 0 332.0831 ACID C16H16N2O4S CC1=C(N2C(SC1)C(NC(=O)Cc3ccccc3)C2=O)C(=O)O 41975 CHEMBL32048 0 389.43 1.1 133.6 7 2 0 7 N 3.13 1.5 -2.14 1 27 .31 8 2 0 389.1045 ACID C18H19N3O5S CC1=C(N2C(SC1)C(NC(=O)CCO\N=C/c3ccccc3)C2=O)C(=O)O 41992 CHEMBL285271 0 597.71 -1.91 310.48 14 5 2 11 N 2.04 8.74 -.77 -3.51 2 38 .06 13 7 2 597.0593 ZWITTERION C21H23N7O6S4 COc1nc(CSCCN)c(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)s1 42099 CHEMBL31212 0 390.41 .45 138.31 7 2 0 7 N 2.68 .36 -3.35 1 27 .51 8 2 0 390.0886 ACID C18H18N2O6S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)Cc3ccccc3)C2=O)C(=O)O 42100 CHEMBL31271 0 447.46 .39 159.89 9 2 0 10 N 2.68 .76 -2.94 1 31 .17 10 2 0 447.11 ACID C20H21N3O7S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCO\N=C/c3ccccc3)C2=O)C(=O)O 42126 CHEMBL29322 0 521.54 1.72 159.89 9 2 1 9 N 2.68 2.22 -1.48 2 37 .22 10 2 0 521.1257 ACID C26H23N3O7S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCON=C3c4ccccc4c5ccccc35)C2=O)C(=O)O 42548 CHEMBL31265 0 439.48 .11 159.89 9 2 0 9 N 2.68 1.2 -2.51 0 30 .22 10 2 0 439.1413 ACID C19H25N3O7S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCON=C3CCCCC3)C2=O)C(=O)O 42567 CHEMBL287590 0 347.39 -2.26 138.03 6 3 0 4 N 3.12 6.84 .35 -2.94 1 24 .53 7 4 0 347.094 ACID C16H17N3O4S CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccccc3)C2=O)C(=O)O 42623 CHEMBL32296 0 367.42 .37 133.6 7 2 0 6 N 3.13 1.41 -2.23 0 25 .39 8 2 0 367.1202 ACID C16H21N3O5S CC1=C(N2C(SC1)C(NC(=O)CCON=C3CCCC3)C2=O)C(=O)O 42660 CHEMBL31810 0 381.45 .82 133.6 7 2 0 6 N 3.13 1.93 -1.7 0 26 .4 8 2 0 381.1358 ACID C17H23N3O5S CC1=C(N2C(SC1)C(NC(=O)CCON=C3CCCCC3)C2=O)C(=O)O 42661 CHEMBL287266 0 397.49 1.65 133.6 7 2 0 10 N 3.13 2.94 -.7 0 27 .25 8 2 0 397.1671 ACID C18H27N3O5S CCCC(=NOCCC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)CCC 42928 CHEMBL31272 0 475.56 4.1 121.83 5 3 0 10 N 11.05 6.86 6.86 3 34 .38 7 3 0 475.1566 NEUTRAL C26H25N3O4S O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H](NC2=O)Sc3ccccc3)OCc4ccccc4 42977 CHEMBL30431 0 455.47 -1.05 227.04 11 3 1 8 N 2.66 -1.32 -5.06 1 30 .19 12 4 1 455.0569 ACID C16H17N5O7S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)/c3cnc(N)s3 42981 CHEMBL31582 0 437.9 1.74 133.6 7 2 0 7 N 3.13 3.27 -.36 1 29 .29 8 2 0 437.0812 ACID C19H20ClN3O5S C\C(=N/OCCC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)\c3ccc(Cl)cc3 43011 CHEMBL30485 0 399.42 -1.31 159.89 9 2 0 9 N 2.68 .16 -3.54 0 27 .16 10 2 0 399.11 ACID C16H21N3O7S CC(=NOCCC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)C 43049 CHEMBL416208 0 455.53 .94 159.89 9 2 0 13 N 2.68 2.2 -1.5 0 31 .14 10 2 0 455.1726 ACID C20H29N3O7S CCCC(=NOCCC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)CCC 43167 CHEMBL31363 0 439.5 2.97 105.76 5 3 0 11 N 11.05 5.73 5.73 2 32 .47 8 3 0 439.2107 NEUTRAL C24H29N3O5 CC(C)CO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 43403 CHEMBL30401 0 459.49 3.55 105.76 5 3 0 10 N 11.05 5.75 5.75 3 34 .4 8 3 0 459.1794 NEUTRAL C26H25N3O5 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H](NC2=O)Oc3ccccc3)OCc4ccccc4 43449 CHEMBL285347 L-627 | Biapenem | LJ-C10627 | CL-186815 0 350.39 -2.25 127.67 6 1 0 4 N 4.25 -6.14 -5.54 1 24 .48 8 1 0 350.1049 ACID C15H18N4O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SC3C[n+]4cncn4C3 43513 CHEMBL282602 0 459.49 3.55 105.76 5 3 0 10 N 11.05 5.75 5.75 3 34 .4 8 3 0 459.1794 NEUTRAL C26H25N3O5 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)Oc3ccccc3)OCc4ccccc4 43547 CHEMBL284984 0 473.52 3.37 105.76 5 3 0 11 N 11.05 6.43 6.43 3 35 .37 8 3 0 473.1951 NEUTRAL C27H27N3O5 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)OCc3ccccc3)OCc4ccccc4 43617 CHEMBL30969 0 439.5 3.11 105.76 5 3 0 12 N 11.05 5.88 5.88 2 32 .35 8 3 0 439.2107 NEUTRAL C24H29N3O5 CCCCO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 43618 CHEMBL30957 0 439.5 2.71 105.76 5 3 0 10 N 11.05 5.63 5.63 2 32 .49 8 3 0 439.2107 NEUTRAL C24H29N3O5 CC(C)(C)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 43653 CHEMBL287630 0 507.56 3.09 139.04 6 3 1 10 N 10.81 4.96 4.96 3 36 .36 9 3 0 507.1464 NEUTRAL C26H25N3O6S O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)S(=O)(=O)c3ccccc3)OCc4ccccc4 43704 CHEMBL31788 0 475.56 4.1 121.83 5 3 0 10 N 11.05 6.86 6.86 3 34 .38 7 3 0 475.1566 NEUTRAL C26H25N3O4S O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)Sc3ccccc3)OCc4ccccc4 43724 CHEMBL281518 0 367.4 1.71 96.52 4 3 0 8 N 11.05 3.22 3.22 2 27 .62 7 3 0 367.1532 NEUTRAL C20H21N3O4 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2CNC2=O)OCc3ccccc3 43731 CHEMBL30662 0 547.67 -4.48 238.61 12 4 2 11 N 4.27 8.88 -2.09 -4.6 1 35 .15 13 4 1 547.1341 ZWITTERION C19H29N7O6S3 CNS(=O)(=O)CCn1nnnc1SC[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 43828 CHEMBL283622 0 470.57 -4 204.29 11 4 1 9 N 4.27 8.89 -2.11 -4.62 1 31 .2 11 4 1 470.1406 ZWITTERION C18H26N6O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CCO)C3 43853 CHEMBL417303 0 425.43 1.75 122.83 6 3 0 10 N 11.05 4.28 4.28 2 31 .39 9 3 0 425.1587 NEUTRAL C22H23N3O6 CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 43891 CHEMBL281672 0 367.4 1.71 96.52 4 3 0 8 N 11.05 3.22 3.22 2 27 .62 7 3 0 367.1532 NEUTRAL C20H21N3O4 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2CNC2=O)OCc3ccccc3 43908 CHEMBL284420 0 502.61 -1.88 184.06 10 3 1 8 N 4.27 8.85 -.23 -2.75 2 34 .27 10 3 0 502.1457 ZWITTERION C22H26N6O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4c5ccccc5)C3 43934 CHEMBL148 Imipenem hydrate | Imipemide | Imipenem | MK-0787 4 299.35 -1.62 139.02 6 4 0 7 N 4.29 10.62 -2.95 -5.45 0 20 .19 7 4 0 299.094 ZWITTERION C12H17N3O4S C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N 44229 CHEMBL285585 0 487.5 3.42 122.83 6 3 0 11 N 11.05 6.44 6.44 3 36 .28 9 3 0 487.1743 NEUTRAL C27H25N3O6 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)OC(=O)c3ccccc3)OCc4ccccc4 44277 CHEMBL30356 0 515.56 3.91 122.83 6 3 1 13 N 11.05 6.42 6.42 3 38 .23 9 3 0 515.2056 NEUTRAL C29H29N3O6 O=C(CCc1ccccc1)O[C@@H]2NC(=O)[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4 44312 CHEMBL286709 0 511.62 -4.15 213.16 11 4 2 10 N 4.27 8.88 -2.15 -4.66 1 34 .18 12 4 1 511.1672 ZWITTERION C20H29N7O5S2 CNC(=O)CCn1nnnc1SC[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 44477 CHEMBL283284 0 561.7 -4.27 229.82 12 3 2 11 N 4.27 8.88 -1.53 -4.04 1 36 .17 13 3 1 561.1498 ZWITTERION C20H31N7O6S3 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CCS(=O)(=O)N(C)C)C3 44514 CHEMBL30815 0 511.62 -4.19 204.37 11 3 2 9 N 4.27 8.86 -2.09 -4.6 1 34 .21 12 3 1 511.1672 ZWITTERION C20H29N7O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CC(=O)N(C)C)C3 44528 CHEMBL30680 0 497.63 -3.32 187.3 11 3 1 10 N 4.27 8.9 -1.39 -4.42 1 33 .22 11 3 1 497.1879 ZWITTERION C20H31N7O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CCN(C)C)C3 44547 CHEMBL30260 0 440.54 -3.46 184.06 10 3 0 7 N 4.27 8.89 -1.51 -4.02 1 29 .28 10 3 0 440.13 ZWITTERION C17H24N6O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4C)C3 44575 CHEMBL30602 0 503.6 -3.03 196.95 11 3 2 8 N 4.27 8.81 -1.57 -4.09 2 34 .25 11 3 1 503.1409 ZWITTERION C21H25N7O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4c5ccncc5)C3 44586 CHEMBL30632 0 512.67 -4.68 184.06 10 3 1 10 N 4.27 8.81 -5.02 -5.28 1 34 .16 11 3 1 512.2114 ZWITTERION C21H34N7O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CC[N+](C)(C)C)C3 44876 CHEMBL777 BRL-14151 | Clavulanate potassium | Clavulanic Acid | BRL-14151K | Clavulanate 4 199.16 -1.24 87.07 5 2 0 2 N 3.68 -.32 -3.73 0 14 .54 6 2 0 199.0481 ACID C8H9NO5 OC\C=C\1/O[C@@H]2CC(=O)N2[C@H]1C(=O)O 45238 CHEMBL416028 0 497.59 -4.4 213.16 11 4 1 9 N 4.27 8.84 -2.1 -4.61 1 33 .19 12 4 1 497.1515 ZWITTERION C19H27N7O5S2 CNC(=O)Cn1nnnc1SC[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 45270 CHEMBL284233 0 497.59 -4.36 227.15 11 4 1 10 N 4.27 8.9 -2.42 -4.93 1 33 .18 12 5 1 497.1515 ZWITTERION C19H27N7O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CCC(=O)N)C3 45495 CHEMBL33235 0 462.57 .5 184.14 6 1 0 6 N 4.05 -5 -4.4 3 30 .41 8 1 0 462.049 ACID C19H18N4O4S3 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])Sc3nc4c(C[n+]5ccn(C)c5)csc4s3 45589 CHEMBL289236 0 430.34 3.05 45.55 3 0 0 4 N 6.99 2.38 2.24 2 27 .55 5 0 0 429.1052 NEUTRAL C21H24BrN3O2 BrC1CN(CCCn2c3C4CCCCN4CC(=O)c3c5ccccc25)C1=O 45598 CHEMBL34381 0 456.54 .96 155.9 6 1 0 6 N 4.07 -5.14 -4.54 3 31 .43 8 1 0 456.0926 ACID C21H20N4O4S2 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])Sc3nc4cc(C[n+]5ccn(C)c5)ccc4s3 46899 CHEMBL32486 0 326.41 3.65 74.71 3 1 0 4 N 11.9 2.61 2.61 2 23 .87 4 1 0 326.1089 NEUTRAL C18H18N2O2S C[C@@H](NC(=O)N1C(CC1=O)Sc2ccccc2)c3ccccc3 46935 CHEMBL32166 0 546.7 4.36 126.07 6 3 1 13 N 11.38 4.9 4.9 1 39 .32 10 3 0 546.3417 NEUTRAL C29H46N4O6 CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@@H](C)c2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C 46936 CHEMBL263736 0 532.67 3.98 126.07 6 3 1 13 N 11.38 4.55 4.55 1 38 .33 10 3 0 532.3261 NEUTRAL C28H44N4O6 CC(C)C[C@@H](COC1CC(=O)N1C(=O)NCc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C 47070 CHEMBL32936 0 399.52 2.41 105.76 5 3 0 11 N 11.38 3.47 3.47 0 28 .46 8 3 0 399.2733 NEUTRAL C20H37N3O5 CC(C)C[C@@H](COC1CC(=O)N1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C 47224 CHEMBL433040 0 368.45 3.32 91.78 4 1 0 6 N 11.9 2.16 2.16 2 26 .63 5 1 0 368.1195 NEUTRAL C20H20N2O3S C[C@@H](NC(=O)N1C(CC1=O)SCC(=O)c2ccccc2)c3ccccc3 47305 CHEMBL32559 0 341.43 2.5 87.6 4 1 0 5 N 11.91 5.2 .98 .98 2 24 .85 5 1 0 341.1198 NEUTRAL C18H19N3O2S C[C@@H](NC(=O)N1C(CC1=O)SCc2ccncc2)c3ccccc3 47342 CHEMBL287467 0 341.43 2.72 87.6 4 1 0 5 N 11.91 4.33 1.15 1.15 2 24 .85 5 1 0 341.1198 NEUTRAL C18H19N3O2S C[C@@H](NC(=O)N1C(CC1=O)SCc2ccccn2)c3ccccc3 47343 CHEMBL32171 0 341.43 2.5 87.6 4 1 0 5 N 11.91 4.75 1.05 1.05 2 24 .85 5 1 0 341.1198 NEUTRAL C18H19N3O2S C[C@@H](NC(=O)N1C(CC1=O)SCc2cccnc2)c3ccccc3 47344 CHEMBL286322 0 354.47 3.97 74.71 3 1 0 6 N 11.93 3.03 3.03 2 25 .8 4 1 0 354.1402 NEUTRAL C20H22N2O2S C[C@@H](NC(=O)N1C(CC1=O)SCCc2ccccc2)c3ccccc3 47677 CHEMBL284684 0 278.26 -.38 95.94 5 2 0 6 N 2.8 -.5 -4.19 1 20 .69 7 2 0 278.0903 ACID C13H14N2O5 OC(=O)CON1C[C@H](NC(=O)Cc2ccccc2)C1=O 47803 CHEMBL284729 0 292.29 0 95.94 5 2 0 6 N 2.8 .04 -3.66 1 21 .72 7 2 0 292.1059 ACID C14H16N2O5 C[C@H]1[C@H](NC(=O)Cc2ccccc2)C(=O)N1OCC(=O)O 47867 CHEMBL35797 0 355.45 3.24 87.6 4 1 0 6 N 11.91 4.33 1.66 1.66 2 25 .81 5 1 0 355.1354 NEUTRAL C19H21N3O2S CC[C@@H](NC(=O)N1C(CC1=O)SCc2ccccn2)c3ccccc3 47907 CHEMBL36353 0 357.43 1.83 107.83 5 2 0 6 N 11.4 4.33 .18 .18 2 25 .77 6 2 0 357.1147 NEUTRAL C18H19N3O3S OC[C@@H](NC(=O)N1C(CC1=O)SCc2ccccn2)c3ccccc3 47908 CHEMBL36010 0 371.45 2.21 96.83 5 1 0 8 N 12.1 4.33 .97 .97 2 26 .57 6 1 0 371.1304 NEUTRAL C19H21N3O3S O=C(NCCOCc1ccccc1)N2C(CC2=O)SCc3ccccn3 47915 CHEMBL288793 0 454.58 4.47 101.01 5 1 0 9 N 11.92 3.29 3.29 2 32 .45 6 1 0 454.1926 NEUTRAL C25H30N2O4S C[C@@H](NC(=O)N1C(CC1=O)SCc2ccc(CC(=O)OC(C)(C)C)cc2)c3ccccc3 47951 CHEMBL34840 0 369.48 3.7 87.6 4 1 0 6 N 11.92 4.33 2.19 2.19 2 26 .79 5 1 0 369.1511 NEUTRAL C20H23N3O2S CC[C@@H](NC(=O)N1[C@@H](SCc2ccccn2)[C@H](C)C1=O)c3ccccc3 47998 CHEMBL285920 0 546.7 4.36 126.07 6 3 1 13 N 11.38 4.9 4.9 1 39 .32 10 3 0 546.3417 NEUTRAL C29H46N4O6 CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@H](C)c2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C 47999 CHEMBL35762 0 548.74 4.73 142.13 6 3 1 13 N 11.39 4.7 4.7 1 38 .3 9 3 0 548.3032 NEUTRAL C28H44N4O5S CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C 48000 CHEMBL35353 0 574.82 5.64 132.9 5 3 2 14 N 11.92 5.04 5.04 1 40 .25 8 3 1 574.3553 NEUTRAL C31H50N4O4S CC[C@H](NC(=O)N1C(CC1=O)SC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c2ccccc2 48036 CHEMBL32918 0 340.44 3.65 74.71 3 1 0 5 N 11.93 2.3 2.3 2 24 .84 4 1 0 340.1245 NEUTRAL C19H20N2O2S C[C@@H](NC(=O)N1C(CC1=O)SCc2ccccc2)c3ccccc3 49472 CHEMBL34093 0 C16H17N3O4S.C8H11NO5S CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccccc3)C2=O)C(=O)O.CC4(C)[C@@H](N5[C@@H](CC5=O)S4(=O)=O)C(=O)O 49550 CHEMBL35138 0 C15H23N3O3S.C8H11NO5S CC1(C)S[C@@H]2[C@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O.CC4(C)[C@@H](N5[C@@H](CC5=O)S4(=O)=O)C(=O)O 50335 CHEMBL285269 0 C16H19N3O4S.C8H11NO5S CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CC4(C)[C@@H](N5[C@@H](CC5=O)S4(=O)=O)C(=O)O 51899 CHEMBL38276 0 396.41 1.75 134.94 7 0 0 6 N 1.26 1.26 1 27 .31 9 0 0 396.0991 NEUTRAL C17H20N2O7S CC(C)(C)OC(=O)[C@H]1CS(=O)(=O)C2C(Cc3ccc(cc3)[N+](=O)[O-])C(=O)N12 52039 CHEMBL37636 0 381.42 4.25 46.61 3 0 0 4 N 5.71 5.71 4 29 .3 4 0 0 381.1365 NEUTRAL C25H19NO3 CC(=O)OC1[C@H](N(C1=O)c2cccc3cc4ccccc4cc23)c5ccccc5 52041 CHEMBL290128 0 432.47 4.33 59.5 4 0 0 4 N 3.9 6.39 6.39 5 33 .24 5 0 0 432.1474 NEUTRAL C28H20N2O3 CC(=O)OC1[C@@H](N(C1=O)c2cc3c4ccccc4ccc3c5ccccc25)c6ccccn6 52075 CHEMBL417879 0 381.42 4.25 46.61 3 0 0 4 N 5.71 5.71 4 29 .3 4 0 0 381.1365 NEUTRAL C25H19NO3 CC(=O)OC1[C@@H](N(C1=O)c2cc3ccccc3c4ccccc24)c5ccccc5 52435 CHEMBL284735 0 431.48 5.15 46.61 3 0 1 4 N 6.9 6.9 5 33 .23 4 0 1 431.1521 NEUTRAL C29H21NO3 CC(=O)OC1[C@@H](N(C1=O)c2cc3c4ccccc4ccc3c5ccccc25)c6ccccc6 52436 CHEMBL35994 0 331.36 3.34 46.61 3 0 0 4 N 4.53 4.53 3 25 .54 4 0 0 331.1208 NEUTRAL C21H17NO3 CC(=O)OC1[C@H](N(C1=O)c2cccc3ccccc23)c4ccccc4 52441 CHEMBL288158 0 415.48 6.04 29.54 2 0 1 4 N 6.6 6.6 5 32 .27 3 0 1 415.1572 NEUTRAL C29H21NO2 O=C1C(Oc2ccccc2)[C@@H](N1c3cc4ccccc4c5ccccc35)c6ccccc6 52634 CHEMBL33896 0 465.54 6.95 29.54 2 0 1 4 N 7.78 7.78 6 36 .21 3 0 1 465.1729 NEUTRAL C33H23NO2 O=C1C(Oc2ccccc2)[C@@H](N1c3cc4c5ccccc5ccc4c6ccccc36)c7ccccc7 52662 CHEMBL285953 0 431.48 5.15 46.61 3 0 1 4 N 6.9 6.9 5 33 .23 4 0 1 431.1521 NEUTRAL C29H21NO3 CC(=O)OC1C(N(C1=O)c2ccccc2)c3cc4c5ccccc5ccc4c6ccccc36 52663 CHEMBL36431 0 469.53 5.91 46.61 3 0 1 4 N 7.86 7.86 5 36 .24 4 0 1 469.1678 NEUTRAL C32H23NO3 CC(=O)OC1[C@@H](N(C1=O)c2cccc3cc4c(Cc5cc6ccccc6cc45)cc23)c7ccccc7 52664 CHEMBL36628 0 518.56 6 57.69 3 0 2 3 N 6.49 6.49 6 40 .16 5 0 1 518.163 NEUTRAL C35H22N2O3 O=C1C([C@@H](N1c2cc3c4ccccc4ccc3c5ccccc25)c6ccccc6)N7C(=O)c8ccccc8C7=O 52666 CHEMBL36717 0 405.44 4.54 46.61 3 0 0 4 N 6.17 6.17 5 31 .25 4 0 0 405.1365 NEUTRAL C27H19NO3 CC(=O)OC1[C@@H](N(C1=O)c2ccc3ccc4cccc5ccc2c3c45)c6ccccc6 52873 CHEMBL286934 0 563.6 5.57 110.21 7 1 2 12 N 9.94 5.73 5.73 4 42 .18 8 1 1 563.1944 NEUTRAL C34H29NO7 Oc1ccc(C[C@H]2[C@H](N(C(=O)Cc3cccc(c3)C(=O)OCc4ccccc4)C2=O)C(=O)OCc5ccccc5)cc1 53112 CHEMBL288296 0 449.52 4.53 89.13 5 0 0 8 N 4.56 4.56 3 32 .37 6 0 0 449.1297 NEUTRAL C25H23NO5S Cc1ccc(cc1)S(=O)(=O)N2[C@@H]([C@H](Cc3ccccc3)C2=O)C(=O)OCc4ccccc4 53145 CHEMBL36676 0 480.49 4.04 134.94 7 0 0 9 N 4.37 4.37 3 34 .2 9 0 0 480.0991 NEUTRAL C24H20N2O7S [O-][N+](=O)c1ccc(cc1)S(=O)(=O)N2[C@H](COC(=O)c3ccccc3)[C@H](Cc4ccccc4)C2=O 53150 CHEMBL37059 0 387.45 2.92 89.13 5 0 0 8 N 3.61 3.61 2 27 .51 6 0 0 387.114 NEUTRAL C20H21NO5S CCS(=O)(=O)N1[C@H](COC(=O)c2ccccc2)[C@H](Cc3ccccc3)C1=O 53153 CHEMBL36215 0 443.45 4.08 100.98 6 1 0 8 N 3.73 4.17 1.13 3 33 .32 7 1 0 443.1369 ACID C26H21NO6 OC(=O)c1ccc(cc1)C(=O)OC[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)c4ccccc4 53177 CHEMBL289238 0 635.62 5.07 164.57 10 2 2 14 N 4.08 4.94 .8 4 47 .14 11 2 2 635.1791 ACID C36H29NO10 OC(=O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc4cccc(c4)C(=O)OCc5ccc(cc5)C(=O)O)cc1 53200 CHEMBL284762 0 607.61 5.2 147.51 9 2 2 13 N 4.08 5.01 2.08 4 45 .16 10 2 1 607.1842 ACID C35H29NO9 OC(=O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)C(=O)N2C(=O)Cc4cccc(c4)C(=O)OCc5ccccc5)cc1 53214 CHEMBL36919 0 399.44 4.45 63.68 4 0 0 7 N 4.44 4.44 3 30 .34 5 0 0 399.1471 NEUTRAL C25H21NO4 O=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1C(=O)c3ccccc3)c4ccccc4 53215 CHEMBL37038 0 443.45 3.97 100.98 6 1 0 8 N 4.08 3.65 .72 3 33 .32 7 1 0 443.1369 ACID C26H21NO6 OC(=O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)c4ccccc4)cc1 53367 CHEMBL37039 0 415.44 4.1 83.91 5 1 0 7 N 9.94 3.72 3.72 3 31 .36 6 1 0 415.142 NEUTRAL C25H21NO5 Oc1ccc(C[C@H]2[C@H](N(C(=O)c3ccccc3)C2=O)C(=O)OCc4ccccc4)cc1 53392 CHEMBL286935 0 591.61 5.44 127.27 8 1 2 13 N 4.08 5.66 2.74 4 44 .16 9 1 1 591.1893 ACID C35H29NO8 OC(=O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc4cccc(c4)C(=O)OCc5ccccc5)cc1 53507 CHEMBL37818 0 435.49 4.15 89.13 5 0 0 8 N 4.27 4.27 3 31 .39 6 0 0 435.114 NEUTRAL C24H21NO5S O=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c3ccccc3)c4ccccc4 53508 CHEMBL290489 0 449.52 4.64 89.13 5 0 0 8 N 4.81 4.81 3 32 .37 6 0 0 449.1297 NEUTRAL C25H23NO5S Cc1ccc(cc1)S(=O)(=O)N2[C@H](COC(=O)c3ccccc3)[C@H](Cc4ccccc4)C2=O 54017 CHEMBL35781 0 547.6 5.81 89.97 6 0 2 12 N 6.39 6.39 4 41 .16 7 0 1 547.1995 NEUTRAL C34H29NO6 O=C(Cc1cccc(c1)C(=O)OCc2ccccc2)N3[C@@H]([C@H](Cc4ccccc4)C3=O)C(=O)OCc5ccccc5 54079 CHEMBL37153 0 501.48 3.63 138.28 8 2 1 10 N 4.08 3.45 -.7 3 37 .32 9 2 0 501.1424 ACID C28H23NO8 OC(=O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc4cccc(c4)C(=O)O)cc1 54082 CHEMBL285618 0 547.6 5.92 89.97 6 0 2 12 N 6.54 6.54 4 41 .16 7 0 1 547.1995 NEUTRAL C34H29NO6 O=C(Cc1cccc(c1)C(=O)OCc2ccccc2)N3[C@H](COC(=O)c4ccccc4)[C@H](Cc5ccccc5)C3=O 55369 CHEMBL37378 0 267.69 -.12 100.13 5 1 0 1 N 2.32 1.3 -2.43 0 16 .53 6 1 0 266.9968 ACID C8H10ClNO5S CC1(C)C(N2C(C(Cl)C2=O)S1(=O)=O)C(=O)O 55505 CHEMBL36731 0 C16H19N3O5S.C8H11NO5S CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.CC4(C)[C@@H](N5[C@@H](CC5=O)S4(=O)=O)C(=O)O 56119 CHEMBL287917 0 412.41 .04 147.68 8 2 0 5 N 2.42 1.34 -2.39 1 28 .64 10 2 0 412.094 ACID C17H20N2O8S COc1cccc(OC)c1C(=O)N[C@H]2[C@@H]3N([C@@H](C(=O)O)C(C)(C)S3(=O)=O)C2=O 56432 CHEMBL819 Oxacillin | Prostaphlin | Cryptocillin | Oxacillin sodium | Bactocill | SQ-16423 | P-12 | SO 16423 4 401.44 1.64 138.04 6 2 0 4 N 2.44 2.55 -1.18 2 28 .75 8 2 0 401.1045 ACID C19H19N3O5S Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O 60015 CHEMBL42268 0 344.38 .18 149.3 7 3 0 7 N 2.45 .58 -4.16 0 23 .44 8 3 0 344.1042 ACID C14H20N2O6S CC1(C)S[C@@H]2[C@H](NC(=O)CCCCC(=O)O)C(=O)N2[C@H]1C(=O)O 61357 CHEMBL41185 0 506.59 -5.89 219.04 10 6 2 11 N 4.27 7.85 -2.8 -5.39 0 33 .15 12 6 2 506.1505 ACID C19H30N4O8S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)NCCO 61371 CHEMBL43018 0 638.68 -1.59 340.84 16 5 2 10 N 3.74 1.95 -.99 -4.67 2 41 .09 16 6 2 638.013 ACID C21H18N8O8S4 Nc1nc(cs1)\C(=N\OCC2=CC(=O)C(=CN2O)O)\C(=O)N[C@H]3[C@H]4CSC(=C(N4C3=O)C(=O)O)CSc5cnns5 61388 CHEMBL40665 0 502.6 -4.74 198.81 9 5 1 11 N 4.27 7.85 -1.37 -3.95 0 33 .14 11 5 1 502.1556 ACID C20H30N4O7S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)NCC=C 61391 CHEMBL288052 0 476.57 -5.35 198.81 9 5 0 9 N 4.27 7.89 -2.05 -4.63 0 31 .2 11 5 1 476.1399 ACID C18H28N4O7S2 CNS(=O)(=O)CCNC(=O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 61438 CHEMBL42858 0 462.54 -5.56 212.8 9 5 0 8 N 4.27 7.87 -2.51 -5.09 0 30 .22 11 6 2 462.1243 ACID C17H26N4O7S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)N 61672 CHEMBL294974 0 680.65 -2.92 367.72 19 6 3 12 N 9.94 3.05 3.05 2 45 .06 20 7 2 680.0526 NEUTRAL C22H20N10O10S3 Nc1nc(cs1)\C(=N\OCC2=CC(=O)C(=CN2O)O)\C(=O)N[C@H]3[C@H]4CSC(=C(N4C3=O)C(=O)O)CSc5nnnn5CC(=O)O 61680 CHEMBL158 Azactam | Cayston | SQ-26776 | Aztreonam | SO-26776 4 435.43 -1.04 238.19 11 4 1 7 N -.24 1.34 .49 -4.32 1 28 .17 13 5 1 435.0519 ACID C13H17N5O8S2 C[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O 61682 CHEMBL44354 Ceftazidime | Ceftazidime Sodium | LY-139381 | Tazidime | Pentacef | GR-20263 | Tazicef | Kefazim | Fortum | Fortaz | Ceftazidime (arginine formulation) | Ceptaz | Fortam 4 546.58 -.69 244.75 11 3 2 9 N 2.43 1.34 -2.5 -2.95 2 37 .15 13 4 1 546.0991 ACID C22H22N6O7S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4csc(N)n4)C(=O)O 61720 CHEMBL417702 0 440.51 -5.03 173.36 8 5 0 8 N 4.27 7.9 -2.12 -4.69 0 30 .23 10 5 0 440.173 ACID C19H28N4O6S CNC(=O)CCNC(=O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 61765 CHEMBL42054 0 426.49 -5.23 187.36 8 5 0 8 N 4.27 7.96 -2.4 -4.97 0 29 .24 10 6 1 426.1573 ACID C18H26N4O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCC(=O)N 61798 CHEMBL44069 0 470.54 -5.57 193.59 9 6 1 10 N 4.27 7.92 -2.75 -5.33 0 32 .17 11 6 2 470.1835 ACID C20H30N4O7S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCC(=O)NCCO 61862 CHEMBL41058 0 532.63 -5.46 199.25 10 4 1 9 N 4.27 7.89 -1.67 -4.35 0 35 .21 12 4 1 532.1662 ACID C21H32N4O8S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)N4CCOCC4 61898 CHEMBL416804 0 490.59 -5.15 190.02 9 4 0 9 N 4.27 7.88 -1.49 -4.15 0 32 .23 11 4 1 490.1556 ACID C19H30N4O7S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)N(C)C 61902 CHEMBL289511 0 520.62 -5.69 210.25 10 5 1 11 N 4.27 7.87 -2.46 -5.05 0 34 .16 12 5 1 520.1662 ACID C20H32N4O8S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)N(C)CCO 61913 CHEMBL296117 0 516.63 -4.69 190.02 9 4 1 9 N 4.27 7.87 -1.07 -3.75 0 34 .22 11 4 1 516.1712 ACID C21H32N4O7S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)N4CCCC4 62116 CHEMBL290717 0 638.68 -1.78 340.84 16 5 2 10 N 3.72 1.95 -1.26 -4.95 2 41 .08 16 6 2 638.013 ACID C21H18N8O8S4 Nc1nc(cs1)\C(=N\OCC2=CC(=O)C(=CN2O)O)\C(=O)N[C@H]3[C@H]4CSC(=C(N4C3=O)C(=O)O)CSc5nncs5 62147 CHEMBL288563 0 709.75 -1.02 365.25 17 6 3 12 N 3.74 2.58 -.77 -5.78 2 46 .07 17 7 2 709.0389 ACID C25H23N7O10S4 Cc1nc(SCC2=C(N3[C@H](CS2)[C@H](NC(=O)\C(=N/OCC4=CC(=O)C(=CN4O)O)\c5csc(N)n5)C3=O)C(=O)O)sc1CC(=O)O 62262 CHEMBL435369 0 519.57 1.48 222.34 8 2 1 8 N 2.27 -.57 -4.3 2 34 .29 10 2 0 519.0229 ACID C21H17N3O7S3 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=C\[S+]([O-])c4ccc(cc4)[N+](=O)[O-] 62299 CHEMBL295636 0 428.5 .1 182.77 7 2 0 6 N 2.21 -1.07 -4.8 1 27 .6 8 2 0 428.017 ACID C16H16N2O6S3 CS(=O)(=O)\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 62301 CHEMBL290518 0 412.5 .01 176.52 6 2 0 6 N 2.32 -1.32 -5.05 1 26 .62 7 2 0 412.0221 ACID C16H16N2O5S3 C[S+]([O-])\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 62329 CHEMBL42333 0 454.54 -4.82 164.58 8 4 0 8 N 4.27 7.92 -1.92 -4.58 0 31 .27 10 4 0 454.1886 ACID C20H30N4O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCC(=O)N(C)C 62402 CHEMBL40979 0 480.58 -4.36 164.58 8 4 0 8 N 4.27 7.94 -1.78 -4.44 0 33 .25 10 4 0 480.2043 ACID C22H32N4O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCC(=O)N4CCCC4 62673 CHEMBL43685 0 488.6 2.07 176.52 6 2 0 7 N 2.31 .23 -3.5 2 32 .56 7 2 0 488.0534 ACID C22H20N2O5S3 Cc1ccc(cc1)[S+]([O-])\C=C\C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O 62948 CHEMBL289874 0 342.43 .95 138.47 6 2 0 5 N 4.1 .74 -2.58 -5.75 0 22 .56 6 2 0 342.0708 ACID C14H18N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCC3 62949 CHEMBL43211 0 340.39 .11 123.45 6 2 0 4 N 4.15 -2.69 -5.82 0 23 .7 7 2 0 340.1093 ACID C15H20N2O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=O)N3CCCC3 62992 CHEMBL40369 0 330.42 1.07 138.47 6 2 0 5 N 4.1 .93 -2.3 -5.5 0 21 .57 6 2 0 330.0708 ACID C13H18N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)C 63025 CHEMBL295201 0 344.45 1.42 138.47 6 2 0 6 N 4.1 .93 -1.79 -4.99 0 22 .55 6 2 0 344.0864 ACID C14H20N2O4S2 CCN(C)C(=S)SC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(=O)O 63050 CHEMBL42083 0 398.52 2.53 166.7 6 2 0 6 N 4.05 -1.08 -4.31 1 25 .55 6 2 0 398.0429 ACID C16H18N2O4S3 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)c3cccs3 63051 CHEMBL43551 0 406.52 2.66 138.47 6 2 0 7 N 4.09 .9 -.67 -3.87 1 27 .53 6 2 0 406.1021 ACID C19H22N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)Cc3ccccc3 63052 CHEMBL295753 0 392.49 2.74 138.47 6 2 0 6 N 4.07 -.85 -4.07 1 26 .56 6 2 0 392.0864 ACID C18H20N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)c3ccccc3 63065 CHEMBL44251 0 358.48 1.94 138.47 6 2 0 7 N 4.1 .93 -1.28 -4.48 0 23 .53 6 2 0 358.1021 ACID C15H22N2O4S2 CCCN(C)C(=S)SC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(=O)O 63066 CHEMBL43914 0 374.48 .88 158.69 7 3 0 8 N 4.1 .72 -2.43 -5.64 0 24 .42 7 3 0 374.097 ACID C15H22N2O5S2 CCN(CCO)C(=S)SC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(=O)O 63089 CHEMBL291151 0 456.58 3.56 138.47 6 2 0 7 N 4.09 .66 .52 -2.69 2 31 .48 6 2 0 456.1177 ACID C23H24N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)Cc3cccc4ccccc34 63181 CHEMBL41734 0 385.5 -2.01 141.71 7 2 0 5 N 4.11 6.54 -2.55 -5.54 0 25 .41 7 2 0 385.113 ACID C16H23N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCN(C)CC3 63205 CHEMBL42834 0 342.43 1.08 138.47 6 2 0 5 N 4.09 .75 -2.59 -5.77 0 22 .57 6 2 0 342.0708 ACID C14H18N2O4S2 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SC(=S)N3CCCC3 63207 CHEMBL298008 0 476.63 1.26 138.47 6 2 0 7 N 4.11 -3.71 -3.11 1 32 .35 7 2 0 476.1678 ACID C23H30N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CC[N+](C)(Cc4ccccc4)CC3 63208 CHEMBL43960 0 400.54 -.33 138.47 6 2 0 5 N 4.11 -5.6 -5 0 26 .37 7 2 0 400.1365 ACID C17H26N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CC[N+](C)(C)CC3 63305 CHEMBL43620 0 441.5 -4.38 170.56 9 4 0 9 N 4.27 7.85 -1.39 -4.06 0 30 .2 10 4 0 441.157 ACID C19H27N3O7S COC(=O)CCNC(=O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 63306 CHEMBL43056 0 427.47 -4.61 181.56 9 5 0 8 N 4.26 7.99 -1.88 -5.58 0 29 .24 10 5 0 427.1413 ACID C18H25N3O7S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCC(=O)O 63550 CHEMBL296191 0 400.51 1.08 158.69 7 3 0 5 N 4.13 .13 -2.42 -5.57 0 26 .46 7 3 0 400.1127 ACID C17H24N2O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCCC(O)CC3 63551 CHEMBL298455 0 386.49 .5 158.69 7 3 0 5 N 4.13 -2.82 -5.97 0 25 .46 7 3 0 386.097 ACID C16H22N2O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCC(O)CC3 63552 CHEMBL297144 0 372.46 .44 158.69 7 3 0 5 N 4.1 -3.12 -6.3 0 24 .47 7 3 0 372.0814 ACID C15H20N2O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCC(O)C3 63553 CHEMBL42746 0 358.43 .38 158.69 7 3 0 5 N 4.1 -3.43 -6.61 0 23 .47 7 3 0 358.0657 ACID C14H18N2O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CC(O)C3 63629 CHEMBL42484 0 384.51 2.45 138.47 6 2 0 5 N 4.13 .74 -1 -4.15 0 25 .55 6 2 0 384.1177 ACID C17H24N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCCCCC3 63661 CHEMBL43845 0 370.49 1.99 138.47 6 2 0 5 N 4.13 .74 -1.53 -4.68 0 24 .56 6 2 0 370.1021 ACID C16H22N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCCCC3 63665 CHEMBL433826 0 356.46 1.53 138.47 6 2 0 5 N 4.1 .74 -2.06 -5.22 0 23 .57 6 2 0 356.0864 ACID C15H20N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCCC3 63666 CHEMBL289481 0 400.51 1.21 158.69 7 3 0 10 N 4.09 .75 -1.89 -5.09 0 26 .28 7 3 0 400.1127 ACID C17H24N2O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(CCCO)CC=C 63728 CHEMBL416248 0 360.45 .53 158.69 7 3 0 7 N 4.09 .72 -2.94 -6.15 0 23 .44 7 3 0 360.0814 ACID C14H20N2O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)CCO 63783 CHEMBL44413 0 358.48 1.77 138.47 6 2 0 7 N 4.1 .93 -1.28 -4.48 0 23 .53 6 2 0 358.1021 ACID C15H22N2O4S2 CCN(CC)C(=S)SC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(=O)O 64561 CHEMBL415921 0 434.47 -.62 167.57 9 3 0 8 N 2.67 5.77 -1.18 -4.77 1 30 .21 10 4 0 434.126 ACID C19H22N4O6S CN(N)C(C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)c3ccccc3 64596 CHEMBL44601 0 362.4 -.11 150.06 7 4 0 5 N 3.12 5.61 -.57 -4.14 1 25 .32 8 5 0 362.1049 ACID C16H18N4O4S CC1=C(N2C(SC1)[C@H](NC(=O)C(NN)c3ccccc3)C2=O)C(=O)O 64953 CHEMBL296091 0 376.43 .09 141.27 7 3 0 5 N 3.12 5.77 -.45 -3.99 1 26 .38 8 4 0 376.1205 ACID C17H20N4O4S CN(N)C(C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)C)c3ccccc3 64954 CHEMBL296744 0 382.82 -.19 150.06 7 4 0 5 N 1.95 5.61 -.82 -4.47 1 25 .31 8 5 0 382.0503 ACID C15H15ClN4O4S NNC(C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 65467 CHEMBL46515 0 420.44 -.83 176.36 9 4 0 8 N 2.67 5.61 -1.31 -4.93 1 29 .18 10 5 0 420.1104 ACID C18H20N4O6S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)C(NN)c3ccccc3)C2=O)C(=O)O 66135 CHEMBL264372 0 428.44 -.4 172.98 9 2 0 7 N 1.74 .08 -3.66 1 28 .43 10 2 0 428.0348 ACID C16H16N2O8S2 CS(=O)(=O)OC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 66137 CHEMBL44593 0 410.4 -.55 147.69 8 2 0 7 N 3.9 -1.7 -5.02 1 28 .45 10 2 0 410.0784 ACID C17H18N2O8S CS(=O)(=O)OC1=C(N2[C@H](CC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 66138 CHEMBL46973 0 382.41 .49 166.54 7 2 0 6 N 2.13 -.1 -3.84 1 25 .53 8 2 0 382.0293 ACID C15H14N2O6S2 COC(=O)C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 66314 CHEMBL296247 0 360.36 .28 105.17 6 2 0 7 N 4.14 -.62 -3.79 1 26 .68 8 2 0 360.1321 ACID C18H20N2O6 COCC1=C(N2[C@H](CC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 66315 CHEMBL264301 0 350.35 .26 152.24 6 3 0 5 N 3.4 -2.31 -6.9 1 24 .65 8 3 0 350.0573 ACID C15H14N2O6S OC(=O)C1=C(N2[C@H](CC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 66316 CHEMBL42986 0 368.38 .26 177.54 7 3 0 5 N 2.18 -.32 -5.05 1 24 .62 8 3 0 368.0137 ACID C14H12N2O6S2 OC(=O)C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 66665 CHEMBL46829 0 475.52 .5 204.63 9 3 0 7 N 2.43 1.7 -3.11 -2.56 2 32 .22 11 4 1 475.0858 ACID C19H19N6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)\c4csc(N)n4 66709 CHEMBL295283 0 457.48 .5 179.33 8 3 0 7 N 3.98 1.71 -4.66 -4.08 2 32 .23 11 4 1 457.1294 ACID C20H21N6O5S CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)\c4csc(N)n4 66866 CHEMBL297328 0 350.75 .75 95.94 5 2 0 5 N 3.13 -.53 -4.17 1 24 .76 7 2 0 350.0669 ACID C16H15ClN2O5 OC(=O)C1=C(Cl)CC[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12 67031 CHEMBL297994 0 342.41 -3.84 138.38 7 3 0 5 N 4.29 9.47 -2.77 -5.28 0 23 .44 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC3COC(CN)C3 67033 CHEMBL46812 0 342.41 -3.84 138.38 7 3 0 5 N 4.29 9.47 -2.69 -5.2 0 23 .44 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CCO[C@H]3CN 67064 CHEMBL44594 0 342.41 -3.84 138.38 7 3 0 5 N 4.29 9.47 -2.77 -5.28 0 23 .44 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CO[C@@H](CN)C3 67220 CHEMBL48108 0 413.49 -4.33 167.48 8 4 0 7 N 4.29 8.28 -3.06 -5.64 0 28 .3 9 5 0 413.1621 ACID C18H27N3O6S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3COC[C@@H]3CNC(=O)[C@@H](C)N 67223 CHEMBL46668 0 413.49 -4.33 167.48 8 4 0 7 N 4.29 8.28 -3.06 -5.64 0 28 .3 9 5 0 413.1621 ACID C18H27N3O6S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3COC[C@H]3CNC(=O)[C@@H](C)N 67345 CHEMBL47184 0 413.49 -4.29 167.48 8 4 0 7 N 4.29 8.24 -2.46 -5.04 0 28 .3 9 5 0 413.1621 ACID C18H27N3O6S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](C)N 67347 CHEMBL46863 0 489.58 -2.74 167.48 8 4 0 9 N 4.29 7.14 -.58 -3.39 1 34 .27 9 5 0 489.1934 ACID C24H31N3O6S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](N)Cc4ccccc4 67397 CHEMBL47997 0 441.54 -3.45 167.48 8 4 0 8 N 4.29 8.33 -1.6 -4.17 0 30 .28 9 5 0 441.1934 ACID C20H31N3O6S CC(C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 67415 CHEMBL45226 0 330.34 .96 95.94 5 2 0 5 N 3.91 -.98 -4.36 1 24 .78 7 2 0 330.1216 ACID C17H18N2O5 CC1=C(N2[C@H](CC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 67502 CHEMBL45435 0 365.36 -.65 175.45 8 3 0 5 N 4.13 1.71 -1.94 -5.11 1 25 .35 10 4 0 365.0794 ACID C14H15N5O5S CO\N=C(/C(=O)N[C@H]1[C@H]2CCC=C(N2C1=O)C(=O)O)\c3csc(N)n3 67506 CHEMBL47080 0 348.37 .97 121.24 6 2 0 5 N 3.12 1.05 -2.59 1 24 .77 7 2 0 348.078 ACID C16H16N2O5S CC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 67543 CHEMBL43883 0 378.4 .28 130.47 7 2 0 7 N 2.78 .28 -3.42 1 26 .65 8 2 0 378.0886 ACID C17H18N2O6S COCC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 67547 CHEMBL44431 0 368.79 .89 121.24 6 2 0 5 N 1.95 1.21 -2.53 1 24 .74 7 2 0 368.0234 ACID C15H13ClN2O5S OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12 67548 CHEMBL44432 0 364.37 .48 141.24 6 2 0 6 N 3.45 -1.88 -5.43 1 25 .56 8 2 0 364.0729 ACID C16H16N2O6S COC(=O)C1=C(N2[C@H](CC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 67610 CHEMBL295551 0 266.29 -3.34 103.86 5 3 0 2 N 3.64 10.03 -2.79 -5.29 0 19 .45 6 4 0 266.1267 ZWITTERION C13H18N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@H]3CCC[C@H](N)C3=C(N2C1=O)C(=O)O 67634 CHEMBL45161 0 413.49 -4.29 167.48 8 4 0 7 N 4.29 8.24 -2.46 -5.04 0 28 .3 9 5 0 413.1621 ACID C18H27N3O6S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H](C)N 67686 CHEMBL45320 0 399.46 -4.78 167.48 8 4 0 7 N 4.29 7.78 -2.82 -5.55 0 27 .31 9 5 0 399.1464 ACID C17H25N3O6S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)CN 67706 CHEMBL47236 0 342.41 -3.87 138.38 7 3 0 5 N 4.29 9.96 -2.53 -5.03 0 23 .43 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3COC[C@H]3CN 67707 CHEMBL296438 0 342.41 -3.84 138.38 7 3 0 5 N 4.29 9.47 -2.69 -5.2 0 23 .44 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CCO[C@@H]3CN 67708 CHEMBL295997 0 342.41 -3.84 138.38 7 3 0 5 N 4.29 9.47 -2.77 -5.28 0 23 .44 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CO[C@H](CN)C3 67716 CHEMBL298093 0 455.57 -3 167.48 8 4 0 9 N 4.29 8.36 -1.09 -3.65 0 31 .27 9 5 0 455.209 ACID C21H33N3O6S CC[C@@H](C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 67737 CHEMBL45326 0 342.41 -3.87 138.38 7 3 0 5 N 4.29 9.96 -2.53 -5.03 0 23 .43 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3COC[C@@H]3CN 67739 CHEMBL45384 0 342.41 -3.87 138.38 7 3 0 5 N 4.29 9.96 -2.53 -5.03 0 23 .43 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3COC[C@@H]3CN 67745 CHEMBL45325 0 342.41 -3.84 138.38 7 3 0 5 N 4.29 9.47 -2.77 -5.28 0 23 .44 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CO[C@H](CN)C3 67772 CHEMBL43998 0 342.41 -3.87 138.38 7 3 0 5 N 4.29 9.96 -2.53 -5.03 0 23 .43 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3COC[C@H]3CN 68387 CHEMBL48125 0 280.32 -3.13 89.87 5 3 0 3 N 3.65 9.15 -2.14 -4.65 0 20 .48 6 3 0 280.1423 ZWITTERION C14H20N2O4 CN[C@H]1CCC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C12)C(=O)O 68419 CHEMBL296890 0 294.35 -2.93 81.08 5 2 0 3 N 3.66 8.88 -2.02 -4.53 0 21 .55 6 2 0 294.158 ZWITTERION C15H22N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@H]3CCC[C@H](N(C)C)C3=C(N2C1=O)C(=O)O 68455 CHEMBL45216 0 334.41 -1.73 89.87 5 3 0 4 N 3.65 9.47 -.7 -3.2 0 24 .53 6 3 0 334.1893 ZWITTERION C18H26N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@H]3CCC[C@H](NC4CCCC4)C3=C(N2C1=O)C(=O)O 69074 CHEMBL47506 0 550.56 .27 224.64 11 2 2 8 N 2.52 -4.78 -4.18 1 37 .33 14 2 1 550.0941 ACID C21H22N6O8S2 OC(=O)C1=C(COC(=O)\N=C\2/O[N-][N+](=C2)N3CCOCC3)CS[C@@H]4[C@H](NC(=O)Cc5cccs5)C(=O)N14 72329 CHEMBL299096 SCH-48375 | SCH-48678 0 401.5 5.53 38.77 3 0 1 8 N .33 5.93 5.93 3 30 .47 4 0 1 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)[C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 72958 CHEMBL432690 0 431.52 5.52 48 4 0 1 9 N 2.42 5.78 5.78 3 32 .42 5 0 1 431.2097 NEUTRAL C27H29NO4 COc1cc(OC)c(N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccccc4)c(OC)c1 73316 CHEMBL50443 0 371.47 5.55 29.54 2 0 1 7 N .26 5.8 5.8 3 28 .51 3 0 1 371.1885 NEUTRAL C25H25NO2 COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccccc4 74398 CHEMBL298097 0 340.32 -1.42 187.8 9 3 0 6 N 8.97 2.14 -.19 -3.94 1 23 .32 11 4 1 340.059 NEUTRAL C11H12N6O5S CO\N=C(\C(=O)NC1CN(\N=C\C(=O)O)C1=O)/c2csc(N)n2 74399 CHEMBL48346 0 342.33 -2.08 187.48 9 4 0 7 N 3.84 1.7 -.26 -3.4 1 23 .25 11 5 1 342.0746 ACID C11H14N6O5S CO\N=C(\C(=O)NC1CN(NCC(=O)O)C1=O)/c2csc(N)n2 74474 CHEMBL49197 0 382.39 -1.24 176.48 9 3 0 10 N 8.82 1.7 .83 .81 1 26 .15 11 4 1 382.1059 NEUTRAL C14H18N6O5S CO\N=C(\C(=O)NC1CN(NCC(=O)OCC=C)C1=O)/c2csc(N)n2 76614 CHEMBL52177 0 499.58 1.45 130.55 8 1 0 10 N 13.53 4.53 3.49 3.49 1 35 .29 9 1 0 499.1777 NEUTRAL C25H29N3O6S CN1C=CCC(=C1)C(=O)OCCOC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O 76766 CHEMBL891 Cloxacillin Benzathine | Cloxapen | Dariclox | Ekvacillin | Cloxacillin | Cloxacillin Sodium | Tegopen | Orbenin | P-25 | BRL-1621 4 435.88 2.3 138.04 6 2 0 4 N 2.44 2.83 -.9 2 29 .71 8 2 0 435.0656 ACID C19H18ClN3O5S Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O 76795 CHEMBL417193 0 499.58 1.45 130.55 8 1 0 10 N 13.53 4.53 3.49 3.49 1 35 .29 9 1 0 499.1777 NEUTRAL C25H29N3O6S CN1C=CCC(=C1)C(=O)OCCOC(=O)C2N3C(SC2(C)C)C(NC(=O)Cc4ccccc4)C3=O 76878 CHEMBL50190 0 548.65 1.42 133.35 7 2 1 9 N 13.1 3.86 4.15 4.15 1 39 .27 9 2 0 548.2093 NEUTRAL C29H32N4O5S CN1CC(=C2C=CC=CC2=C1)C(=O)NCCOC(=O)C3N4C(SC3(C)C)C(NC(=O)Cc5ccccc5)C4=O 77054 CHEMBL417013 0 461.49 0 173.44 7 4 0 5 N 2.44 .83 -2.9 1 32 .45 11 4 1 461.1369 ACID C20H23N5O6S CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2[C@H]1C(=O)O 115361 CHEMBL73702 0 480.56 -.4 179.16 7 3 0 6 N 3.84 6.87 -.19 -3.3 3 33 .4 8 4 0 480.0926 ACID C23H20N4O4S2 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3nc4ccccc4s3)c5ccccc5 115371 CHEMBL73393 0 428.46 -2.91 168.73 8 3 0 6 N 3.84 6.87 -2.3 -5.43 2 30 .41 10 4 0 428.1267 ACID C19H20N6O4S Cn1cnnc1SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O 115499 CHEMBL72591 0 157.17 .89 57.61 3 1 0 1 Y -2.68 -.04 -3.2 0 11 .58 4 1 0 157.0739 ACID C7H11NO3 CC(C)C1CN(C(=O)O)C1=O 115541 CHEMBL73377 0 511.62 -.84 213.2 8 5 1 9 N 3.98 8.33 -1.04 -3.62 2 35 .16 9 7 1 511.1348 ACID C24H25N5O4S2 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccccc3CSC(=N)N)c4ccccc4 115562 CHEMBL73238 0 294.35 2.81 49.41 2 1 0 4 N 12.94 2.36 2.36 2 22 .88 4 1 0 294.1368 NEUTRAL C18H18N2O2 O=C(NCc1ccccc1)N2[C@@H](Cc3ccccc3)CC2=O 115602 CHEMBL303725 0 424.47 -1.63 150.91 7 3 0 6 N 3.92 6.87 -1.18 -4.29 2 30 .47 8 4 0 424.1205 ACID C21H20N4O4S N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccccn3)c4ccccc4 115635 CHEMBL73185 0 423.48 -1.02 138.03 6 3 0 6 N 4.07 6.87 -.28 -3.31 2 30 .51 7 4 0 423.1253 ACID C22H21N3O4S N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccccc3)c4ccccc4 115666 CHEMBL72306 0 361.42 -2.6 138.03 6 3 0 5 N 3.71 6.87 -1.63 -4.78 1 25 .49 7 4 0 361.1096 ACID C17H19N3O4S CSC1=C(N2[C@H](CC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 115708 CHEMBL70291 0 502.38 -.27 138.03 6 3 1 6 N 3.95 6.87 .35 -2.73 2 31 .47 7 4 0 501.0358 ACID C22H20BrN3O4S N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccccc3Br)c4ccccc4 115733 CHEMBL431576 0 453.51 -1.63 158.26 7 4 0 7 N 3.99 6.87 -1.3 -4.37 2 32 .37 8 5 0 453.1358 ACID C23H23N3O5S N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccccc3CO)c4ccccc4 115763 CHEMBL73622 Brobactam 0 280.14 1.04 82.91 4 1 0 1 N 2.43 4.36 .64 0 14 .57 4 1 0 278.9565 ACID C8H10BrNO3S CC1(C)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)O 115767 CHEMBL310478 0 424.47 -2.17 150.92 7 3 0 6 N 3.81 6.87 -1.7 -4.81 2 30 .45 8 4 0 424.1205 ACID C21H20N4O4S N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccncc3)c4ccccc4 115794 CHEMBL310221 0 397.33 2.37 145.87 7 1 0 4 N 2.4 3.71 5.75 2.03 0 20 .57 5 1 0 395.9272 ACID C11H13BrN2O3S3 C[C@@]1(CSC2=NCCS2)S[C@@H]3[C@H](Br)C(=O)N3[C@H]1C(=O)O 115796 CHEMBL311020 0 213.23 -.31 63.68 4 0 0 4 N .23 .23 0 15 .47 5 0 0 213.1001 NEUTRAL C10H15NO4 C[C@@H](COC(=O)C)[C@H]1CN(C(=O)C)C1=O 115797 CHEMBL415266 0 394.27 .74 151.8 8 1 0 4 N 2.41 .66 4.77 1.04 1 21 .45 8 1 0 392.9565 ACID C10H12BrN5O3S2 Cn1nnnc1SC[C@]2(C)S[C@@H]3[C@H](Br)C(=O)N3[C@H]2C(=O)O 115798 CHEMBL305908 0 379.25 1.16 149.78 7 2 0 4 N 2.41 1.44 4.7 .97 1 20 .45 7 2 0 377.9456 ACID C10H11BrN4O3S2 C[C@@]1(CSc2nc[nH]n2)S[C@@H]3[C@H](Br)C(=O)N3[C@H]1C(=O)O 115824 CHEMBL420370 0 429.51 -1.24 166.27 6 3 0 6 N 3.97 6.87 -.27 -3.34 2 29 .49 7 4 0 429.0817 ACID C20H19N3O4S2 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3cccs3)c4ccccc4 115890 CHEMBL73450 0 392.29 1.52 126.02 6 1 0 4 N 2.41 5.22 5.41 1.73 1 21 .47 6 1 0 390.966 ACID C12H14BrN3O3S2 Cn1ccnc1SC[C@]2(C)S[C@@H]3[C@H](Br)C(=O)N3[C@H]2C(=O)O 115892 CHEMBL311886 0 269.34 1.94 63.68 4 0 0 8 N 2.27 2.27 0 19 .5 5 0 0 269.1627 NEUTRAL C14H23NO4 CCCC(=O)OC[C@@H](C)[C@H]1CN(C(=O)CCC)C1=O 115893 CHEMBL431182 0 269.34 1.72 63.68 4 0 0 8 N 2.27 2.27 0 19 .38 5 0 0 269.1627 NEUTRAL C14H23NO4 CCCCCC(=O)N1C[C@H]([C@H](C)COC(=O)C)C1=O 116059 CHEMBL75220 0 267.32 .65 66.84 4 1 0 4 N 1.35 1.35 0 19 .46 5 1 0 267.1471 NEUTRAL C14H21NO4 C[C@@H](O)[C@@H]1[C@H]2C\C(=C/C(=O)OC(C)(C)C)\CN2C1=O 116063 CHEMBL419820 0 285.36 .72 92.14 5 1 0 4 N .93 .93 0 19 .36 5 1 0 285.1035 NEUTRAL C13H19NO4S C[C@@H](O)[C@@H]1[C@H]2C\C(=C/C(=O)OC(C)(C)C)\SN2C1=O 116497 CHEMBL311390 0 303.4 1.88 117.44 6 1 0 4 N 1.83 1.83 0 19 .37 5 1 0 303.0599 NEUTRAL C12H17NO4S2 C[C@@H](O)[C@H]1[C@@H]2S\C(=C/C(=O)OC(C)(C)C)\SN2C1=O 116566 CHEMBL311459 0 317.4 2.9 71.91 4 0 0 5 N 1.87 1.87 1 22 .62 4 0 0 317.1086 NEUTRAL C17H19NO3S CC(C)C1[C@H]2SC(=C(N2C1=O)C(=O)OCc3ccccc3)C 116602 CHEMBL73833 0 402.39 2.32 101.01 5 1 0 6 N 8.6 4.22 4.19 1 27 .58 6 1 0 402.0861 NEUTRAL C17H17F3N2O4S CC1(C)S[C@@H]2[C@H](NC(=O)C(F)(F)F)C(=O)N2[C@H]1C(=O)OCc3ccccc3 116765 CHEMBL72774 0 448.41 1.51 109.44 6 0 0 6 N 2.61 2.61 1 30 .48 8 0 0 448.0916 NEUTRAL C18H19F3N2O6S CN([C@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O)C(=O)C(F)(F)F 116766 CHEMBL308161 0 426.29 .73 118.22 6 1 0 6 N 8.19 1.45 1.38 0 27 .38 8 1 0 426.032 NEUTRAL C12H12F6N2O6S CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCC(F)(F)F 116769 CHEMBL74344 0 379.47 4.14 71.91 4 0 0 6 N 3.02 3.02 2 27 .56 4 0 0 379.1242 NEUTRAL C22H21NO3S CC(C)C1[C@H]2SC(=C(N2C1=O)C(=O)OCc3ccccc3)c4ccccc4 116770 CHEMBL73644 0 434.39 1.31 118.22 6 1 0 6 N 8.24 2.33 2.27 1 29 .53 8 1 0 434.0759 NEUTRAL C17H17F3N2O6S CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCc3ccccc3 116827 CHEMBL307886 0 275.32 1.73 71.91 4 0 0 4 N .47 .47 1 19 .62 4 0 0 275.0616 NEUTRAL C14H13NO3S CC1=C(N2[C@@H](CC2=O)S1)C(=O)OCc3ccccc3 116829 CHEMBL76180 0 337.39 2.97 71.91 4 0 0 5 N 1.62 1.62 2 24 .62 4 0 0 337.0773 NEUTRAL C19H15NO3S O=C(OCc1ccccc1)C2=C(S[C@@H]3CC(=O)N23)c4ccccc4 116996 CHEMBL306859 0 285.36 .85 92.14 5 1 0 4 N 2.98 2.98 0 19 .47 5 1 0 285.1035 NEUTRAL C13H19NO4S C[C@@H](O)[C@@H]1[C@H]2S\C(=C/C(=O)OC(C)(C)C)\CN2C1=O 117040 CHEMBL74813 0 303.4 1.88 117.44 6 1 0 4 N 1.83 1.83 0 19 .37 5 1 0 303.0599 NEUTRAL C12H17NO4S2 C[C@@H](O)[C@@H]1[C@H]2S\C(=C\C(=O)OC(C)(C)C)\SN2C1=O 117041 CHEMBL76445 0 421.53 3.96 123.51 7 0 0 8 N 4.11 4.11 1 28 .27 6 0 0 421.1018 NEUTRAL C20H23NO5S2 C[C@@H](OC(=O)Cc1ccccc1)[C@@H]2[C@H]3S\C(=C/C(=O)OC(C)(C)C)\SN3C2=O 117113 CHEMBL72889 0 303.4 1.88 117.44 6 1 0 4 N 1.83 1.83 0 19 .37 5 1 0 303.0599 NEUTRAL C12H17NO4S2 C[C@@H](O)[C@@H]1[C@H]2S\C(=C/C(=O)OC(C)(C)C)\SN2C1=O 117173 CHEMBL305841 0 319.37 .24 98.36 6 0 0 4 N 1.89 1.89 0 21 .54 7 0 0 319.109 NEUTRAL C13H21NO6S CO[C@@H]1[C@@H]2N([C@@H](C(=O)OC(C)(C)C)C(C)(C)S2(=O)=O)C1=O 117278 CHEMBL308355 0 277.29 -.69 98.36 6 0 0 3 N .61 .61 0 18 .5 7 0 0 277.062 NEUTRAL C10H15NO6S CO[C@@H]1[C@@H]2N([C@@H](C(=O)OC)C(C)(C)S2(=O)=O)C1=O 117280 CHEMBL308313 0 429.49 2.48 98.36 6 0 0 7 N 3.98 3.98 2 30 .5 7 0 0 429.1246 NEUTRAL C22H23NO6S CC1(C)[C@@H](N2[C@@H]([C@@H](OCc3ccccc3)C2=O)S1(=O)=O)C(=O)OCc4ccccc4 117309 CHEMBL75615 0 448.41 1.51 109.44 6 0 0 6 N 2.61 2.61 1 30 .48 8 0 0 448.0916 NEUTRAL C18H19F3N2O6S CN([C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O)C(=O)C(F)(F)F 117317 CHEMBL75519 0 345.29 .32 98.36 6 0 0 5 N 1.52 1.52 0 22 .53 7 0 0 345.0494 NEUTRAL C11H14F3NO6S CO[C@@H]1[C@@H]2N([C@@H](C(=O)OCC(F)(F)F)C(C)(C)S2(=O)=O)C1=O 117379 CHEMBL72575 0 431.53 2.6 140.81 8 0 0 8 N .67 1.43 1.43 2 29 .35 8 0 0 431.1086 NEUTRAL C19H21N5O3S2 CC(C)C1[C@H]2SC(=C(N2C1=O)C(=O)OCc3ccccc3)CSc4nnnn4C 117383 CHEMBL306508 0 426.29 .73 118.22 6 1 0 6 N 8.19 1.45 1.38 0 27 .38 8 1 0 426.032 NEUTRAL C12H12F6N2O6S CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCC(F)(F)F 117384 CHEMBL306927 0 402.39 2.32 101.01 5 1 0 6 N 8.6 4.22 4.19 1 27 .58 6 1 0 402.0861 NEUTRAL C17H17F3N2O4S CC1(C)S[C@@H]2[C@@H](NC(=O)C(F)(F)F)C(=O)N2[C@H]1C(=O)OCc3ccccc3 117391 CHEMBL430994 0 351.42 3.29 71.91 4 0 0 6 N 2.33 2.33 2 25 .59 4 0 0 351.0929 NEUTRAL C20H17NO3S O=C(OCc1ccccc1)C2=C(Cc3ccccc3)S[C@@H]4CC(=O)N24 117397 CHEMBL431769 0 368.38 3.26 95.94 5 2 0 6 N 4.3 2.43 -.4 2 27 .76 7 2 0 368.1372 ACID C20H20N2O5 CCC1C(Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O 117415 CHEMBL308061 0 347.43 3.4 81.14 5 0 0 7 N 2.65 2.65 1 24 .56 5 0 0 347.1191 NEUTRAL C18H21NO4S CCOC1=C(N2[C@H](S1)C(C(C)C)C2=O)C(=O)OCc3ccccc3 117421 CHEMBL73033 0 434.39 1.31 118.22 6 1 0 6 N 8.24 2.33 2.27 1 29 .53 8 1 0 434.0759 NEUTRAL C17H17F3N2O6S CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCc3ccccc3 117493 CHEMBL306533 0 365.47 2.54 117.44 6 1 0 7 N 1.24 1.24 1 24 .59 5 1 0 365.0755 NEUTRAL C17H19NO4S2 CCSC1=C(N2[C@H](S1)C(C(C)O)C2=O)C(=O)OCc3ccccc3 117504 CHEMBL74947 0 486.54 2.47 127.46 7 1 0 9 N 12.36 2.46 2.46 2 34 .43 9 1 0 486.1461 NEUTRAL C24H26N2O7S CC1(C)[C@@H](N2[C@@H]([C@@H](COC(=O)NCc3ccccc3)C2=O)S1(=O)=O)C(=O)OCc4ccccc4 117529 CHEMBL74147 0 393.5 4.46 71.91 4 0 0 7 N 3.73 3.73 2 28 .51 4 0 0 393.1399 NEUTRAL C23H23NO3S CC(C)C1[C@H]2SC(=C(N2C1=O)C(=O)OCc3ccccc3)Cc4ccccc4 117536 CHEMBL74598 0 486.54 2.47 127.46 7 1 0 9 N 12.36 2.46 2.46 2 34 .43 9 1 0 486.1461 NEUTRAL C24H26N2O7S CC1(C)[C@@H](N2[C@@H]([C@H](COC(=O)NCc3ccccc3)C2=O)S1(=O)=O)C(=O)OCc4ccccc4 117563 CHEMBL305625 0 365.45 3.88 71.91 4 0 0 6 N 2.67 2.67 2 26 .58 4 0 0 365.1086 NEUTRAL C21H19NO3S CCC1[C@H]2SC(=C(N2C1=O)C(=O)OCc3ccccc3)c4ccccc4 117584 CHEMBL74769 0 473.5 2.37 124.66 8 0 0 9 N 3.26 3.26 2 33 .4 9 0 0 473.1144 NEUTRAL C23H23NO8S CC1(C)[C@@H](N2[C@@H]([C@@H](OC(=O)COc3ccccc3)C2=O)S1(=O)=O)C(=O)OCc4ccccc4 117650 CHEMBL307509 0 457.5 2.56 115.43 7 0 0 8 N 3.27 3.27 2 32 .44 8 0 0 457.1195 NEUTRAL C23H23NO7S CC1(C)[C@@H](N2[C@@H]([C@@H](OC(=O)Cc3ccccc3)C2=O)S1(=O)=O)C(=O)OCc4ccccc4 117651 CHEMBL307200 0 381.4 .87 115.43 7 0 0 6 N 1.68 1.68 1 26 .53 8 0 0 381.0882 NEUTRAL C17H19NO7S CC(=O)O[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O 117667 CHEMBL307622 0 415.34 -1.24 149.53 7 2 0 5 N 3.57 .25 -3.42 0 27 .53 10 2 0 415.0661 ACID C13H16F3N3O7S CN(CC(=O)O)C(=O)[C@@H]1N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S(=O)(=O)C1(C)C 117683 CHEMBL75271 0 475.44 .4 143.29 6 2 0 6 N 4.22 .32 -2.61 1 32 .57 9 2 0 475.1025 ACID C19H20F3N3O6S CN(Cc1ccc(cc1)C(=O)O)C(=O)[C@@H]2N3[C@@H]([C@@H](NC(=O)C(F)(F)F)C3=O)[S+]([O-])C2(C)C 117685 CHEMBL430991 0 334.35 -1.65 129.66 7 1 0 4 N 3.57 .32 -3.31 0 22 .61 9 1 0 334.0835 ACID C12H18N2O7S CO[C@@H]1[C@@H]2N([C@@H](C(=O)N(C)CC(=O)O)C(C)(C)S2(=O)=O)C1=O 117749 CHEMBL74648 0 367.42 .89 109.36 6 1 0 5 N 13.94 1.13 1.13 1 25 .61 7 1 0 367.109 NEUTRAL C17H21NO6S CC(O)[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O 117761 CHEMBL308783 0 367.42 1.24 98.36 6 0 0 6 N 2.9 2.9 1 25 .55 7 0 0 367.109 NEUTRAL C17H21NO6S CCO[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O 117826 CHEMBL307225 0 365.4 .77 109.19 6 0 0 6 N .42 .42 1 25 .54 7 0 0 365.0933 NEUTRAL C17H19NO6S CC(=O)O[C@@H]1[C@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)[S+]2[O-])C1=O 117827 CHEMBL75506 0 349.4 1.88 98.2 6 0 0 6 N 3.57 3.57 1 24 .57 6 0 0 349.0984 NEUTRAL C17H19NO5S CC(=O)O[C@@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)OCc3ccccc3 117828 CHEMBL76333 0 353.39 .9 98.36 6 0 0 5 N 2.4 2.4 1 24 .58 7 0 0 353.0933 NEUTRAL C16H19NO6S CO[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O 118260 CHEMBL76123 0 475.44 .4 143.29 6 2 0 6 N 4.22 .32 -2.61 1 32 .57 9 2 0 475.1025 ACID C19H20F3N3O6S CN(Cc1ccc(cc1)C(=O)O)C(=O)[C@@H]2N3[C@H]([C@@H](NC(=O)C(F)(F)F)C3=O)[S+]([O-])C2(C)C 118261 CHEMBL308519 0 441.38 -.64 149.53 7 2 0 4 N 3.11 1.43 -2.24 0 29 .55 10 2 0 441.0818 ACID C15H18F3N3O7S CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)N3CCC[C@@H]3C(=O)O 118273 CHEMBL306565 0 462.4 .84 149.29 7 2 0 7 N 4.08 .34 -2.63 1 31 .45 9 2 0 462.0709 ACID C18H17F3N2O7S CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)[S+]1[O-])C(=O)OCc3ccc(cc3)C(=O)O 118396 CHEMBL308040 0 368.38 3.26 95.94 5 2 0 6 N 4.3 2.43 -.4 2 27 .76 7 2 0 368.1372 ACID C20H20N2O5 CC[C@H]1[C@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O 118444 CHEMBL74483 0 368.38 3.26 95.94 5 2 0 6 N 4.3 2.43 -.4 2 27 .76 7 2 0 368.1372 ACID C20H20N2O5 CC[C@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O 118445 CHEMBL305708 0 368.38 3.26 95.94 5 2 0 6 N 4.3 2.43 -.4 2 27 .76 7 2 0 368.1372 ACID C20H20N2O5 CC[C@@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O 118447 CHEMBL75236 0 368.38 3.26 95.94 5 2 0 6 N 4.3 2.43 -.4 2 27 .76 7 2 0 368.1372 ACID C20H20N2O5 CC[C@@H]1[C@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O 118465 CHEMBL306298 0 491.44 .49 149.53 7 2 0 6 N 4.22 1.25 -1.69 1 33 .55 10 2 0 491.0974 ACID C19H20F3N3O7S CN(Cc1ccc(cc1)C(=O)O)C(=O)[C@@H]2N3[C@@H]([C@H](NC(=O)C(F)(F)F)C3=O)S(=O)(=O)C2(C)C 118466 CHEMBL72939 0 441.38 -.64 149.53 7 2 0 4 N 3.11 1.43 -2.24 0 29 .55 10 2 0 441.0818 ACID C15H18F3N3O7S CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)N3CCC[C@@H]3C(=O)O 118479 CHEMBL312760 0 478.4 .94 155.52 8 2 0 7 N 4.08 1.6 -1.38 1 32 .43 10 2 0 478.0658 ACID C18H17F3N2O8S CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCc3ccc(cc3)C(=O)O 118480 CHEMBL76220 0 478.4 .94 155.52 8 2 0 7 N 4.08 1.6 -1.38 1 32 .43 10 2 0 478.0658 ACID C18H17F3N2O8S CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCc3ccc(cc3)C(=O)O 118530 CHEMBL74082 0 492.42 1.14 146.73 8 1 0 7 N 4.08 1.88 -1.04 1 33 .44 10 1 0 492.0814 ACID C19H19F3N2O8S CN([C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccc(cc3)C(=O)O)C(C)(C)S2(=O)=O)C1=O)C(=O)C(F)(F)F 118895 CHEMBL74820 0 397.4 .52 135.66 8 1 0 6 N 4.08 1.67 -1.26 1 27 .54 9 1 0 397.0831 ACID C17H19NO8S CO[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccc(cc3)C(=O)O)C(C)(C)S2(=O)=O)C1=O 118906 CHEMBL446371 L-658758 0 416.4 -1.72 155.96 9 1 0 6 N 3.71 -3.38 -6.79 0 28 .39 11 1 1 416.089 ACID C16H20N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCC[C@H]3C(=O)O 118907 CHEMBL306251 0 390.37 -2.32 155.96 9 1 0 7 N 3.8 -3.4 -6.98 0 26 .37 11 1 1 390.0733 ACID C14H18N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CC(=O)O 118909 CHEMBL73255 0 466.46 -.59 155.97 9 1 0 8 N 4.25 -2.52 -5.4 1 32 .39 11 1 1 466.1046 ACID C20H22N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)Cc3ccc(cc3)C(=O)O 119013 CHEMBL73926 0 415.34 -1.24 149.53 7 2 0 5 N 3.57 .25 -3.42 0 27 .53 10 2 0 415.0661 ACID C13H16F3N3O7S CN(CC(=O)O)C(=O)[C@@H]1N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S(=O)(=O)C1(C)C 119014 CHEMBL74046 0 491.44 .49 149.53 7 2 0 6 N 4.22 1.25 -1.69 1 33 .55 10 2 0 491.0974 ACID C19H20F3N3O7S CN(Cc1ccc(cc1)C(=O)O)C(=O)[C@@H]2N3[C@@H]([C@@H](NC(=O)C(F)(F)F)C3=O)S(=O)(=O)C2(C)C 119046 CHEMBL440309 0 453.42 -.15 161.96 10 1 0 9 N 4.1 -1.7 -4.62 1 31 .39 11 1 1 453.073 ACID C19H19NO10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(cc3)C(=O)O 119341 CHEMBL78189 0 411.43 .87 135.66 8 1 0 7 N 4.08 2.18 -.75 1 28 .52 9 1 0 411.0988 ACID C18H21NO8S CCO[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccc(cc3)C(=O)O)C(C)(C)S2(=O)=O)C1=O 119379 CHEMBL306413 0 462.4 .84 149.29 7 2 0 7 N 4.08 .34 -2.63 1 31 .45 9 2 0 462.0709 ACID C18H17F3N2O7S CC1(C)[C@@H](N2[C@H]([C@@H](NC(=O)C(F)(F)F)C2=O)[S+]1[O-])C(=O)OCc3ccc(cc3)C(=O)O 120521 CHEMBL74711 LY-235879 0 505.55 .2 265.67 11 3 2 7 N 3.79 1.71 -1.94 -5.38 2 33 .26 12 4 1 505.0297 ACID C18H15N7O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ncc(C#N)s3)\c4csc(N)n4 120562 CHEMBL78043 0 405.51 -1.04 138.03 6 3 0 8 N 2.45 10.49 2.11 -.39 1 28 .37 7 4 0 405.1722 ZWITTERION C20H27N3O4S CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](CCCCN)c3ccccc3)C(=O)N2[C@H]1C(=O)O 120586 CHEMBL73195 LY-219641 0 525.54 .05 287.7 12 3 2 8 N 3.77 1.71 -.95 -4.39 2 34 .18 14 4 1 525.0195 ACID C17H15N7O7S3 CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ncc(s3)[N+](=O)[O-])\c4csc(N)n4 120618 CHEMBL78244 0 405.51 -1.04 138.03 6 3 0 8 N 2.45 10.49 2.11 -.39 1 28 .37 7 4 0 405.1722 ZWITTERION C20H27N3O4S CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](CCCCN)c3ccccc3)C(=O)N2[C@H]1C(=O)O 120660 CHEMBL74501 0 447.55 1.46 141.1 6 3 0 9 N 2.45 1.88 -1.84 1 31 .39 8 3 0 447.1828 ACID C22H29N3O5S CC(=O)NCCCC[C@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccccc3 120690 CHEMBL312755 0 334.39 1.12 112.01 5 2 0 4 N 2.45 1.92 -1.81 1 23 .8 6 2 0 334.0987 ACID C16H18N2O4S CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O 120692 CHEMBL72556 0 447.55 1.46 141.1 6 3 0 9 N 2.45 1.88 -1.84 1 31 .39 8 3 0 447.1828 ACID C22H29N3O5S CC(=O)NCCCC[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccccc3 121112 CHEMBL75125 LY-206970 0 557.56 .45 287.7 12 3 2 10 N 3.76 1.54 -.65 -4.12 2 36 .12 14 4 1 557.0257 ACID C18H16FN7O7S3 Nc1nc(cs1)\C(=N\OCCF)\C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)O)Sc4ncc(s4)[N+](=O)[O-] 121116 CHEMBL74588 LY-235535 0 558.63 -.32 284.39 12 3 2 8 N 3.79 1.71 -2.45 -5.88 2 35 .21 13 4 1 558.012 ACID C18H18N6O7S4 CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ncc(s3)S(=O)(=O)C)\c4csc(N)n4 121132 CHEMBL307737 LY-225789 0 548.54 1.27 241.87 10 3 1 8 N 3.8 1.71 -.62 -4.05 2 35 .24 11 4 1 548.0218 ACID C18H15F3N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ncc(s3)C(F)(F)F)\c4csc(N)n4 125328 CHEMBL431967 0 527.55 -4.99 240.11 11 5 2 9 N 4.27 8.36 -2.15 -4.68 0 36 .18 14 7 2 527.1686 ACID C21H29N5O9S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4C[C@H](OC(=O)N)[C@H](C4)OC(=O)N 125459 CHEMBL419468 0 441.5 -5.33 175.94 9 5 0 5 N 4.27 8.36 -2.43 -4.99 0 30 .26 10 5 0 441.157 ACID C19H27N3O7S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@@H](C3)C(=O)N4C[C@@H](O)[C@H](O)C4 125461 CHEMBL80299 0 525.57 -4.57 188.07 11 3 2 9 N 4.27 8.36 -1.09 -3.62 0 36 .19 12 3 1 525.1781 ACID C23H31N3O9S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4C[C@H](OC(=O)C)[C@H](C4)OC(=O)C 125488 CHEMBL80835 0 441.5 -5.33 175.94 9 5 0 5 N 4.27 8.36 -2.43 -4.99 0 30 .26 10 5 0 441.157 ACID C19H27N3O7S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@@H](C3)C(=O)N4C[C@H](O)[C@@H](O)C4 125545 CHEMBL409086 0 504.55 -1.2 166.24 9 3 1 8 N 4.27 8.89 -.42 -2.93 1 33 .22 8 3 0 504.1113 ZWITTERION C20H23F3N4O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nccc(n4)C(F)(F)F)C3 125583 CHEMBL80452 0 456.6 -2.58 194.48 9 3 0 7 N 4.27 8.85 -1.31 -3.82 1 29 .29 8 3 0 456.096 ZWITTERION C18H24N4O4S3 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnc(C)s4)C3 125584 CHEMBL309832 0 439.55 -3.2 171.17 9 3 0 7 N 4.27 8.97 -1.16 -3.67 1 29 .29 9 3 0 439.1348 ZWITTERION C18H25N5O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nncn4C)C3 125585 CHEMBL80048 0 436.55 -2.57 166.24 9 3 0 7 N 4.27 8.98 -.8 -3.31 1 29 .24 8 3 0 436.1239 ZWITTERION C19H24N4O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4ncccn4)C3 125895 CHEMBL79209 0 525.57 -4.57 188.07 11 3 2 9 N 4.27 8.36 -1.09 -3.62 0 36 .19 12 3 1 525.1781 ACID C23H31N3O9S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4C[C@@H](OC(=O)C)[C@@H](C4)OC(=O)C 126032 CHEMBL312609 0 492.61 -2.71 182.45 9 4 0 8 N 4.27 9.05 -2.55 -5.06 1 33 .22 9 4 0 492.1501 ZWITTERION C22H28N4O5S2 CNC(=O)c1cccnc1SC[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 126033 CHEMBL79053 0 451.56 -2.16 173.58 9 4 0 7 N 4.27 9.31 -1.6 -4.63 1 30 .27 8 4 0 451.1236 ZWITTERION C20H25N3O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4ncccc4O)C3 126064 CHEMBL82761 0 450.57 -2.29 166.24 9 3 0 7 N 4.27 8.98 -.5 -3.01 1 30 .24 8 3 0 450.1395 ZWITTERION C20H26N4O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nccc(C)n4)C3 126088 CHEMBL80350 0 442.58 -2.64 194.48 9 3 0 7 N 4.27 8.98 -.59 -3.1 1 28 .3 8 3 0 442.0803 ZWITTERION C17H22N4O4S3 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4cnns4)C3 128715 CHEMBL79734 0 445.45 -1.19 198.09 8 3 0 6 N 3.95 2.04 -7.41 -6.82 2 31 .16 12 4 1 445.1168 ACID C18H19N7O5S Cn1cc[n+](CC2=C(N3[C@H](CC2)[C@H](NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)[O-])c1 128754 CHEMBL81154 0 496.54 .01 182.16 8 2 0 6 N 8.5 2.16 -2.49 -1.93 2 35 .24 11 3 1 496.1529 NEUTRAL C23H24N6O5S CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3cccc4CCCCc34)\c5csc(N)n5 128796 CHEMBL431984 0 496.5 -1.65 199.98 9 2 0 6 N .95 7.37 -5.23 -4.94 3 35 .17 13 3 1 496.1277 ACID C21H20N8O5S CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3ccc4c(c3)ncn4C)\c5csc(N)n5 129033 CHEMBL309283 0 394.4 -.39 138.46 7 2 0 6 N 2.81 -2.2 -5.89 1 27 .63 9 2 0 394.0835 ACID C17H18N2O7S CS(=O)(=O)C1=C(N2[C@H](CC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 129036 CHEMBL311718 0 471.51 -.68 217.96 10 3 0 8 N 3.58 1.71 -1.72 -5.24 1 31 .25 12 4 1 471.0882 ACID C17H21N5O7S2 CCCS(=O)(=O)C1=C(N2[C@H](CC1)[C@H](NC(=O)\C(=N\OC)\c3csc(N)n3)C2=O)C(=O)O 129076 CHEMBL84086 0 443.45 -1.56 217.96 10 3 0 6 N 2.79 1.71 -2.74 -6.47 1 29 .26 12 4 1 443.0569 ACID C15H17N5O7S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)C)/c3csc(N)n3 129108 CHEMBL310171 0 471.51 -.83 217.96 10 3 0 7 N 3.57 1.71 -1.87 -5.4 1 31 .25 12 4 1 471.0882 ACID C17H21N5O7S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)C(C)C)/c3csc(N)n3 129109 CHEMBL81569 0 457.48 -1.21 217.96 10 3 0 7 N 3.51 1.71 -2.23 -5.78 1 30 .25 12 4 1 457.0726 ACID C16H19N5O7S2 CCS(=O)(=O)C1=C(N2[C@H](CC1)[C@H](NC(=O)\C(=N\OC)\c3csc(N)n3)C2=O)C(=O)O 129127 CHEMBL81572 0 511.55 -.19 246.2 10 3 1 7 N 3.47 1.71 -1.08 -4.65 2 33 .25 12 4 1 511.029 ACID C18H17N5O7S3 CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)c3cccs3)/c4csc(N)n4 129157 CHEMBL79578 0 505.52 .02 217.96 10 3 1 7 N 3.58 1.71 -1.05 -4.57 2 34 .26 12 4 1 505.0726 ACID C20H19N5O7S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)c3ccccc3)/c4csc(N)n4 129216 CHEMBL310456 0 546.6 1.18 182.16 8 2 1 8 N 8.54 2.16 -1.72 -1.15 3 39 .18 11 3 1 546.1685 NEUTRAL C27H26N6O5S Cc1cc[n+](cc1C)C2=C(N3[C@H](CC2)[C@H](NC(=O)\C(=N/OCc4ccccc4)\c5csc(N)n5)C3=O)C(=O)[O-] 129314 CHEMBL278189 0 442.45 -1.38 182.16 8 2 0 6 N 8.5 2.16 -4.05 -3.48 2 31 .24 11 3 1 442.1059 NEUTRAL C19H18N6O5S CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3ccccc3)\c4csc(N)n4 129335 CHEMBL79969 0 456.48 -.98 182.16 8 2 0 7 N 3.98 1.71 -4.66 -4.08 2 32 .23 11 3 1 456.1216 ACID C20H20N6O5S CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4csc(N)n4 129417 CHEMBL81414 0 470.5 -.74 182.16 8 2 0 6 N 8.5 2.16 -2.98 -2.41 2 33 .24 11 3 1 470.1372 NEUTRAL C21H22N6O5S CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3cc(C)ccc3C)\c4csc(N)n4 94209 CHEMBL291996 0 374.43 1.58 140.24 5 2 0 4 N 3.01 .3 -3.36 2 25 .78 6 2 0 374.0395 ACID C17H14N2O4S2 OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)Cc3csc4ccccc34)C(=O)N12 94302 CHEMBL60607 0 387.24 1.75 112.01 5 2 0 4 N 1.96 1.01 -2.74 1 24 .77 6 2 0 385.9895 ACID C15H12Cl2N2O4S OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccc(Cl)cc3)C(=O)N12 94304 CHEMBL293841 0 388.46 2.03 140.24 5 2 0 4 N 3.13 2.25 -1.39 2 26 .77 6 2 0 388.0551 ACID C18H16N2O4S2 CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3csc4ccccc34)C2=O)C(=O)O 94332 CHEMBL58395 0 400.47 2.09 140.24 5 2 0 5 N 2.82 1.01 -2.69 2 27 .74 6 2 0 400.0551 ACID C19H16N2O4S2 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3csc4ccccc34)C(=O)N12)C=C 94334 CHEMBL59617 0 450.92 1.58 179.16 7 3 0 5 N 1.95 3.7 1.61 -2.13 2 29 .58 8 4 0 450.0223 ACID C18H15ClN4O4S2 Nc1nc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)c(s1)c4ccccc4 94388 CHEMBL292531 0 425.84 .75 142.82 8 2 0 7 N 1.95 1.23 -2.51 1 28 .37 9 2 0 425.0448 ACID C17H16ClN3O6S CO\N=C\c1ccc(OCC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cc1 94391 CHEMBL60252 0 382.82 1.07 121.24 6 2 0 5 N 1.96 .56 -3.18 1 25 .74 7 2 0 382.039 ACID C16H15ClN2O5S COc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl 94419 CHEMBL291968 0 408.88 1.95 140.24 5 2 0 4 N 1.96 1.66 -2.09 2 26 .74 6 2 0 408.0005 ACID C17H13ClN2O4S2 OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3csc4ccccc34)C(=O)N12 94430 CHEMBL59281 0 370.78 1.29 112.01 5 2 0 4 N 1.96 .52 -3.23 1 24 .78 6 2 0 370.019 ACID C15H12ClFN2O4S OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccc(F)cc3)C(=O)N12 94432 CHEMBL59194 0 427.65 .53 150.92 7 2 0 5 N 3 -1.65 -5.31 1 25 .51 9 2 0 425.9359 ACID C12H9Cl3N4O5S OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)Cc3noc(n3)C(Cl)(Cl)Cl)C(=O)N12 94465 CHEMBL299474 0 404.46 1.27 149.47 6 2 0 5 N 2.59 1.12 -2.6 2 27 .72 7 2 0 404.0501 ACID C18H16N2O5S2 COC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3csc4ccccc34)C2=O)C(=O)O 94491 CHEMBL60943 0 449.93 2.04 153.13 6 2 0 5 N 1.95 2.08 1.98 -1.77 2 29 .67 7 2 0 449.0271 ACID C19H16ClN3O4S2 Cc1nc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)c(s1)c4ccccc4 94492 CHEMBL293039 0 398.82 .87 130.47 7 2 0 6 N 1.95 1.28 -2.46 1 26 .68 8 2 0 398.0339 ACID C16H15ClN2O6S COc1cccc(OCC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)c1 94524 CHEMBL294820 0 382.82 1.07 121.24 6 2 0 5 N 1.96 .31 -3.43 1 25 .74 7 2 0 382.039 ACID C16H15ClN2O5S COc1ccc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cc1 94525 CHEMBL304660 0 435.9 1.9 153.13 6 2 0 5 N 1.95 1.16 1.37 -2.38 2 28 .68 7 2 0 435.0114 ACID C18H14ClN3O4S2 OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3csc(n3)c4ccccc4)C(=O)N12 94532 CHEMBL61339 0 408.88 2.25 140.24 5 2 0 4 N 3.01 .73 -2.93 2 26 .75 6 2 0 408.0005 ACID C17H13ClN2O4S2 OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)Cc3csc4ccc(Cl)cc34)C(=O)N12 94541 CHEMBL60601 0 318.35 .72 112.01 5 2 0 4 N 3.01 -.94 -4.6 1 22 .79 6 2 0 318.0674 ACID C15H14N2O4S OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12 94583 CHEMBL293302 0 370.4 -.91 188.39 8 3 0 5 N 2.58 3.73 -.57 -4.29 1 24 .56 9 4 0 370.0406 ACID C13H14N4O5S2 COC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3csc(N)n3)C2=O)C(=O)O 94651 CHEMBL60169 0 366.42 -.09 179.16 7 3 0 5 N 2.81 3.73 -.68 -4.37 1 24 .61 8 4 0 366.0456 ACID C14H14N4O4S2 Nc1nc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C)cs1 94726 CHEMBL59604 0 368.79 .89 121.24 6 2 0 5 N 1.95 1.21 -2.53 1 24 .74 7 2 0 368.0234 ACID C15H13ClN2O5S OC(=O)C1=C(Cl)CSC2[C@H](NC(=O)COc3ccccc3)C(=O)N12 94793 CHEMBL292112 0 358.82 1.04 140.24 5 2 0 4 N 1.96 .29 -3.45 1 22 .77 6 2 0 357.9849 ACID C13H11ClN2O4S2 OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12 95670 CHEMBL59717 0 374.82 -.23 179.16 7 3 0 4 N 1.95 3.73 -.03 -3.77 1 23 .61 8 4 0 373.991 ACID C12H11ClN4O4S2 Nc1nc(CC(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)Cl)cs1 96317 CHEMBL64810 0 358.82 1.04 140.24 5 2 0 4 N 1.96 .29 -3.45 1 22 .77 6 2 0 357.9849 ACID C13H11ClN2O4S2 OC(=O)C1=C(Cl)CSC2[C@H](NC(=O)Cc3cccs3)C(=O)N12 97063 CHEMBL294053 0 337.82 1.68 89.13 5 0 0 4 N 1.92 1.92 0 21 .44 6 0 0 337.0751 NEUTRAL C13H20ClNO5S CC(C)(C)C(=O)OC[C@@H]1N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1(C)C 97093 CHEMBL303067 0 295.74 .13 89.13 5 0 0 3 N .64 .64 0 18 .42 6 0 0 295.0281 NEUTRAL C10H14ClNO5S CC(=O)OC[C@@H]1N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1(C)C 97094 CHEMBL416849 0 493.55 2.53 140.88 8 0 0 7 N 2.86 2.86 2 33 .33 9 0 0 493.0865 NEUTRAL C22H23NO8S2 Cc1ccc(cc1)S(=O)(=O)O[C@@H]2[C@@H]3N([C@@H](C(=O)OCc4ccccc4)C(C)(C)S3(=O)=O)C2=O 97146 CHEMBL302630 0 357.81 1.69 89.13 5 0 0 4 N 1.99 1.99 1 23 .46 6 0 0 357.0438 NEUTRAL C15H16ClNO5S CC1(C)[C@@H](N2[C@@H]([C@@H](Cl)C2=O)S1(=O)=O)C(=O)OCc3ccccc3 97157 CHEMBL418507 0 517.57 2.32 167.17 10 0 1 9 N 2.1 2.1 1 34 .21 11 0 1 517.1076 NEUTRAL C21H27NO10S2 Cc1ccc(cc1)S(=O)(=O)O[C@@H]2[C@@H]3N([C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S3(=O)=O)C2=O 97222 CHEMBL302378 0 471.43 2.61 140.88 8 0 0 7 N 3.06 3.06 1 30 .26 9 0 0 471.0269 NEUTRAL C16H16F3NO8S2 CC1(C)[C@@H](N2[C@@H]([C@@H](OS(=O)(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCc3ccccc3 97223 CHEMBL292476 0 417.45 .47 140.88 8 0 0 6 N 1.98 1.98 1 27 .37 9 0 0 417.0552 NEUTRAL C16H19NO8S2 CC1(C)[C@@H](N2[C@@H]([C@@H](OS(=O)(=O)C)C2=O)S1(=O)=O)C(=O)OCc3ccccc3 97361 CHEMBL303961 0 441.47 .25 167.17 10 0 0 8 N 1.22 1.22 0 28 .22 11 0 1 441.0763 NEUTRAL C15H23NO10S2 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H]([C@@H](OS(=O)(=O)C)C2=O)S(=O)(=O)C1(C)C 97362 CHEMBL302915 0 445.44 .35 167.17 10 0 0 8 N .76 .76 0 28 .22 11 0 1 445.0513 NEUTRAL C14H20FNO10S2 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H]([C@@H](OS(=O)(=O)F)C2=O)S(=O)(=O)C1(C)C 97592 CHEMBL61263 BL-P2013 0 267.69 -.36 100.13 5 1 0 2 N 2.38 1.05 -2.67 0 16 .54 6 1 0 266.9968 ACID C8H10ClNO5S C[C@]1(CCl)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O 97593 CHEMBL300570 0 270.13 1.21 82.91 4 1 0 2 N 2.41 4.71 .98 0 15 .6 4 1 0 268.968 ACID C8H9Cl2NO3S C[C@@]1(CCl)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C(=O)O 97626 CHEMBL293223 0 314.58 1.36 82.91 4 1 0 2 N 2.41 4.99 1.26 0 15 .62 4 1 0 312.9175 ACID C8H9BrClNO3S C[C@@]1(CCl)S[C@@H]2[C@@H](Br)C(=O)N2[C@H]1C(=O)O 97645 CHEMBL62596 0 357.45 1.8 61.88 5 1 0 8 N 7.3 .91 .54 1 26 .44 6 1 0 357.2052 NEUTRAL C20H27N3O3 O=C(C1CC1)c2ccc(OCCCN3CCN(CC3)[C@@H]4CC(=O)N4)cc2 97655 CHEMBL304855 0 267.69 -.12 100.13 5 1 0 1 N 2.32 1.3 -2.43 0 16 .53 6 1 0 266.9968 ACID C8H10ClNO5S CC1(C)[C@@H](N2[C@@H]([C@@H](Cl)C2=O)S1(=O)=O)C(=O)O 97656 CHEMBL304004 0 253.68 .95 82.91 4 1 0 2 N 2.42 4.36 .64 0 15 .59 4 1 0 252.9976 ACID C8H9ClFNO3S C[C@@]1(CCl)S[C@@H]2[C@@H](F)C(=O)N2[C@H]1C(=O)O 97710 CHEMBL59691 0 495.45 2.39 167.17 10 0 0 9 N 2.3 2.3 0 31 .15 11 0 1 495.0481 NEUTRAL C15H20F3NO10S2 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H]([C@@H](OS(=O)(=O)C(F)(F)F)C2=O)S(=O)(=O)C1(C)C 97871 CHEMBL64818 0 285.68 -.07 100.13 5 1 0 2 N 2.04 1.62 -2.12 0 17 .57 6 1 0 284.9874 ACID C8H9ClFNO5S C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](F)C2=O)S1(=O)=O)C(=O)O 97872 CHEMBL304479 0 302.13 .2 100.13 5 1 0 2 N 2.08 1.96 -1.77 0 17 .58 6 1 0 300.9578 ACID C8H9Cl2NO5S C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](Cl)C2=O)S1(=O)=O)C(=O)O 97873 CHEMBL64868 0 346.58 .34 100.13 5 1 0 2 N 2.08 2.25 -1.49 0 17 .57 6 1 0 344.9073 ACID C8H9BrClNO5S C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](Br)C2=O)S1(=O)=O)C(=O)O 97888 CHEMBL304889 0 323.79 1.04 89.13 5 0 0 3 N 1.49 1.49 0 20 .44 6 0 0 323.0594 NEUTRAL C12H18ClNO5S CC(C)(C)OC(=O)[C@@H]1N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1(C)C 97889 CHEMBL305098 0 281.71 .11 89.13 5 0 0 2 N .21 .21 0 17 .41 6 0 0 281.0125 NEUTRAL C9H12ClNO5S COC(=O)[C@@H]1N2[C@@H]([C@H](Cl)C2=O)S(=O)(=O)C1(C)C 97904 CHEMBL293440 0 381.83 1.48 115.43 7 0 0 6 N 1.24 1.24 0 24 .3 8 0 0 381.0649 NEUTRAL C14H20ClNO7S CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1(C)C 97905 CHEMBL302210 0 309.77 .83 89.13 5 0 0 3 N 1.08 1.08 0 19 .44 6 0 0 309.0438 NEUTRAL C11H16ClNO5S CC(C)OC(=O)[C@@H]1N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1(C)C 97938 CHEMBL292310 0 357.81 1.8 89.13 5 0 0 4 N 2.58 2.58 1 23 .47 6 0 0 357.0438 NEUTRAL C15H16ClNO5S CC1(C)[C@H](COC(=O)c2ccccc2)N3[C@@H]([C@@H](Cl)C3=O)S1(=O)=O 98026 CHEMBL61101 0 359.37 1.98 77.46 6 1 0 6 N 11.79 2.07 2.07 2 26 .8 7 1 0 359.1369 NEUTRAL C19H21NO6 COc1ccc(cc1)N2C(C(O)C2=O)c3cc(OC)c(OC)c(OC)c3 98027 CHEMBL61102 0 416.42 1.62 109.55 8 1 0 8 N 4.19 2.21 2.21 2 30 .39 9 2 0 416.1584 NEUTRAL C21H24N2O7 COc1ccc(cc1N)C2C(OC(=O)C)C(=O)N2c3cc(OC)c(OC)c(OC)c3 98064 CHEMBL64038 0 388.41 1.65 92.48 7 1 0 7 N 4.19 1.85 1.85 2 28 .57 8 2 0 388.1634 NEUTRAL C20H24N2O6 COC1C(N(C1=O)c2cc(OC)c(OC)c(OC)c2)c3ccc(OC)c(N)c3 98065 CHEMBL62749 0 360.36 1.37 90.35 7 1 0 6 N 11.49 2.71 2.32 2.32 2 26 .78 8 1 0 360.1321 NEUTRAL C18H20N2O6 COc1ccc(cn1)C2C(O)C(=O)N2c3cc(OC)c(OC)c(OC)c3 98081 CHEMBL65020 0 387.38 2.18 75.69 7 0 0 6 N 3.2 3.2 2 28 .7 8 0 0 387.1318 NEUTRAL C20H21NO7 COC1C(N(C1=O)c2cc(OC)c(OC)c(OC)c2)c3ccc4OCOc4c3 98109 CHEMBL304898 0 409.43 2.89 77.46 6 1 0 6 N 11.76 3.31 3.31 3 30 .63 7 1 0 409.1525 NEUTRAL C23H23NO6 COc1ccc2cc(ccc2c1)C3C(O)C(=O)N3c4cc(OC)c(OC)c(OC)c4 98146 CHEMBL64412 0 364.31 1.31 127.19 7 1 0 6 N 11.5 2.26 2.26 2 26 .47 10 1 0 364.0907 NEUTRAL C16H16N2O8 COc1cc(cc(OC)c1OC)N2C(C(O)C2=O)c3oc(cc3)[N+](=O)[O-] 98149 CHEMBL64856 0 373.36 1.77 86.69 7 1 0 5 N 11.73 1.46 1.46 2 27 .8 8 1 0 373.1162 NEUTRAL C19H19NO7 COc1cc(cc(OC)c1OC)C2C(O)C(=O)N2c3ccc4OCOc4c3 98155 CHEMBL302389 0 446.41 2.26 129.35 9 0 0 9 N 3.01 3.01 2 32 .25 11 0 1 446.1325 NEUTRAL C21H22N2O9 COc1cc(cc(OC)c1OC)N2C(C(OC(=O)C)C2=O)c3ccc(OC)c(c3)[N+](=O)[O-] 98163 CHEMBL423666 0 357.45 1.8 61.88 5 1 0 8 N 7.3 .91 .54 1 26 .44 6 1 0 357.2052 NEUTRAL C20H27N3O3 O=C(C1CC1)c2ccc(OCCCN3CCN(CC3)[C@H]4CC(=O)N4)cc2 98172 CHEMBL61903 0 406.34 1.69 133.26 8 0 0 8 N 3 3 2 29 .28 11 0 1 406.1012 NEUTRAL C18H18N2O9 COc1cc(cc(OC)c1OC)N2C(C(OC(=O)C)C2=O)c3oc(cc3)[N+](=O)[O-] 98191 CHEMBL64186 0 415.39 2.15 92.76 8 0 0 7 N 2.23 2.23 2 30 .5 9 0 0 415.1267 NEUTRAL C21H21NO8 COc1cc(cc(OC)c1OC)C2C(OC(=O)C)C(=O)N2c3ccc4OCOc4c3 98210 CHEMBL64612 0 437.49 3.43 105.76 5 3 0 8 N 10.6 4.55 4.54 2 32 .55 8 3 0 437.1951 NEUTRAL C24H27N3O5 O=C(NC1(CCCCC1)C(=O)N[C@H]2[C@@H](NC2=O)Oc3ccccc3)OCc4ccccc4 98214 CHEMBL418126 0 451.47 3.27 83.53 7 0 0 8 N 4.09 4.09 3 33 .38 8 0 0 451.1631 NEUTRAL C25H25NO7 COc1ccc2cc(ccc2c1)C3C(OC(=O)C)C(=O)N3c4cc(OC)c(OC)c(OC)c4 98217 CHEMBL62929 0 402.4 1.75 96.42 8 0 0 8 N 2.71 2.85 2.85 2 29 .49 9 0 0 402.1427 NEUTRAL C20H22N2O7 COc1ccc(cn1)C2C(OC(=O)C)C(=O)N2c3cc(OC)c(OC)c(OC)c3 98256 CHEMBL62453 0 389.4 1.19 122.83 6 3 0 8 N 10.48 2.55 2.55 1 28 .45 9 3 0 389.1587 NEUTRAL C19H23N3O6 CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCC2)NC(=O)OCc3ccccc3 98258 CHEMBL62516 0 376.36 1.05 113.46 7 1 0 7 N 1.26 1.8 1.8 2 27 .57 9 2 0 376.1271 NEUTRAL C18H20N2O7 COc1cc(cc(OC)c1OC)N2C(C(OC(=O)C)C2=O)c3oc(N)cc3 98280 CHEMBL416673 0 374.39 1.24 103.48 7 2 0 6 N 11.8 4.19 1.43 1.43 2 27 .58 8 3 0 374.1478 NEUTRAL C19H22N2O6 COc1ccc(cc1N)C2C(O)C(=O)N2c3cc(OC)c(OC)c(OC)c3 98317 CHEMBL411932 0 375.38 .52 114.04 6 2 0 7 N 12.01 2.23 2.23 1 27 .53 9 2 0 375.143 NEUTRAL C18H21N3O6 CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2CCCN2C(=O)OCc3ccccc3 98322 CHEMBL63079 0 418.4 2.29 112.28 8 0 0 8 N 2.65 2.65 2 30 .37 10 0 0 418.1376 NEUTRAL C20H22N2O8 COC1C(N(C1=O)c2cc(OC)c(OC)c(OC)c2)c3ccc(OC)c(c3)[N+](=O)[O-] 98323 CHEMBL293834 0 404.37 1.88 123.28 8 1 0 7 N 11.54 2.23 2.23 2 29 .42 10 1 0 404.122 NEUTRAL C19H20N2O8 COc1ccc(cc1[N+](=O)[O-])C2C(O)C(=O)N2c3cc(OC)c(OC)c(OC)c3 98354 CHEMBL64098 0 403.43 1.41 122.83 6 3 0 8 N 11.78 2.83 2.83 1 29 .45 9 3 0 403.1743 NEUTRAL C20H25N3O6 CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)OCc3ccccc3 98355 CHEMBL62923 0 389.4 .97 114.04 6 2 0 7 N 12.07 2.59 2.59 1 28 .53 9 2 0 389.1587 NEUTRAL C19H23N3O6 CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2CCCCN2C(=O)OCc3ccccc3 98395 CHEMBL65990 0 389.4 .95 122.83 6 3 0 8 N 11.76 2.3 2.3 1 28 .45 9 3 0 389.1587 NEUTRAL C19H23N3O6 CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]2CCC[C@@H]2NC(=O)OCc3ccccc3 98404 CHEMBL62655 0 403.43 1.64 122.83 6 3 0 8 N 10.6 3.08 3.08 1 29 .45 9 3 0 403.1743 NEUTRAL C20H25N3O6 CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCCC2)NC(=O)OCc3ccccc3 98467 CHEMBL292938 0 400.92 3.36 149.34 6 1 0 4 N 2.41 .37 6.77 3.05 2 24 .47 5 1 0 399.9777 ACID C15H13ClN2O3S3 C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]4[C@@H](Cl)C(=O)N4[C@H]1C(=O)O 98517 CHEMBL60215 0 384.47 3.1 149.34 6 1 0 4 N 2.42 .37 6.43 2.71 2 24 .63 5 1 0 384.0072 ACID C15H13FN2O3S3 C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]4[C@@H](F)C(=O)N4[C@H]1C(=O)O 98518 CHEMBL293384 0 445.37 3.51 149.34 6 1 0 4 N 2.41 .37 7.06 3.33 2 24 .43 5 1 0 443.9272 ACID C15H13BrN2O3S3 C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]4[C@@H](Br)C(=O)N4[C@H]1C(=O)O 98708 CHEMBL293028 0 401.41 2.36 83.53 7 0 0 8 N 2.85 2.85 2 29 .5 8 0 0 401.1475 NEUTRAL C21H23NO7 COc1ccc(cc1)N2C(C(OC(=O)C)C2=O)c3cc(OC)c(OC)c(OC)c3 98741 CHEMBL60906 0 414.45 2.54 77.54 7 0 0 8 N 4.86 3.56 3.56 2 30 .49 8 0 0 414.1791 NEUTRAL C22H26N2O6 COc1cc(cc(OC)c1OC)N2C(C(OC(=O)C)C2=O)c3ccc(cc3)N(C)C 98767 CHEMBL65633 0 373.36 1.77 86.69 7 1 0 5 N 11.81 2.78 2.78 2 27 .8 8 1 0 373.1162 NEUTRAL C19H19NO7 COc1cc(cc(OC)c1OC)N2C(C(O)C2=O)c3ccc4OCOc4c3 98806 CHEMBL293199 0 415.39 2.15 92.76 8 0 0 7 N 3.55 3.55 2 30 .5 9 0 0 415.1267 NEUTRAL C21H21NO8 COc1cc(cc(OC)c1OC)N2C(C(OC(=O)C)C2=O)c3ccc4OCOc4c3 98920 CHEMBL292513 0 391.42 1.43 122.83 6 3 0 10 N 11.1 3.95 3.95 1 28 .41 9 3 0 391.1743 NEUTRAL C19H25N3O6 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)OC(=O)C 98921 CHEMBL64245 0 437.49 3.43 105.76 5 3 0 8 N 10.6 4.55 4.54 2 32 .55 8 3 0 437.1951 NEUTRAL C24H27N3O5 O=C(NC1(CCCCC1)C(=O)N[C@H]2[C@H](NC2=O)Oc3ccccc3)OCc4ccccc4 99431 CHEMBL64330 0 401.41 2.36 83.53 7 0 0 8 N 3.05 3.05 2 29 .5 8 0 0 401.1475 NEUTRAL C21H23NO7 COc1ccc(cc1)C2C(OC(=O)C)C(=O)N2c3cc(OC)c(OC)c(OC)c3 99459 CHEMBL64318 0 359.37 1.98 77.46 6 1 0 6 N 11.84 2.27 2.27 2 26 .8 7 1 0 359.1369 NEUTRAL C19H21NO6 COc1ccc(cc1)C2C(O)C(=O)N2c3cc(OC)c(OC)c(OC)c3 100003 CHEMBL65474 0 411.4 3.9 70 4 2 0 6 N 9.72 4.24 4.24 3 30 .6 5 2 0 411.1282 NEUTRAL C23H19F2NO4 O[C@H](COc1ccc(F)cc1)[C@@H]2[C@H](N(C2=O)c3ccc(F)cc3)c4ccc(O)cc4 100005 CHEMBL65597 0 407.43 3.92 59 4 1 0 7 N 4.86 4.86 3 30 .6 5 1 0 407.1533 NEUTRAL C24H22FNO4 COc1ccc(cc1)[C@@H]2[C@@H]([C@H](O)COc3ccc(F)cc3)C(=O)N2c4ccccc4 100060 CHEMBL64956 0 411.4 3.9 70 4 2 0 6 N 9.72 4.24 4.24 3 30 .6 5 2 0 411.1282 NEUTRAL C23H19F2NO4 O[C@@H](COc1ccc(F)cc1)[C@@H]2[C@@H](N(C2=O)c3ccc(F)cc3)c4ccc(O)cc4 100089 CHEMBL64042 0 411.4 3.9 70 4 2 0 6 N 9.72 4.24 4.24 3 30 .6 5 2 0 411.1282 NEUTRAL C23H19F2NO4 O[C@H](COc1ccc(F)cc1)[C@H]2[C@H](N(C2=O)c3ccc(F)cc3)c4ccc(O)cc4 100895 CHEMBL65362 0 562.6 -.29 245.17 11 4 2 10 N 2.43 1.62 -3.56 -3.02 2 38 .07 14 5 1 562.1179 ACID C22H24N7O7S2 CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)\c4csc(N)n4 100896 CHEMBL65810 0 635.72 .13 282.5 13 5 2 11 N 2.49 1.62 -3.63 -3.08 2 42 .04 15 6 2 635.1165 ACID C24H27N8O7S3 CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cccc4NCC[n+]34)\c5csc(N)n5 101029 CHEMBL65389 0 602.66 .64 245.16 11 4 2 10 N 2.43 1.62 -2.53 -1.99 2 41 .07 14 5 1 602.1492 ACID C25H28N7O7S2 CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc4CCCc34)\c5csc(N)n5 101030 CHEMBL291894 0 649.68 -1.15 285.71 13 5 2 12 N 2.41 1.62 -4.27 -3.74 2 44 .05 17 6 2 649.1499 ACID C25H29N8O9S2 CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccc(CN(O)C(=O)C)cc3)\c4csc(N)n4 101031 CHEMBL292776 0 671.75 -.12 345.02 15 5 2 13 N 2.64 2.57 .08 -4.72 2 43 .05 16 6 2 671.0597 ACID C23H25N7O9S4 CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC(=O)O)s3)\c4csc(N)n4 101272 CHEMBL65448 0 309.38 .55 92.14 5 1 0 5 N -.96 -.96 0 21 .46 5 1 0 309.1035 NEUTRAL C15H19NO4S C[C@@H](O)[C@@H]1[C@H]2[C@@H]3CCCSC3=C(N2C1=O)C(=O)OCC=C 104039 CHEMBL308191 0 525.56 -.49 220.34 10 2 1 7 N 2.37 1.7 -3.66 -3.11 3 36 .17 12 3 1 525.0889 ACID C22H19N7O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4ncccc34)\c5csc(N)n5 104040 CHEMBL291389 0 540.57 -.3 227.69 10 3 1 7 N 2.93 1.7 -2.56 -2.41 3 37 .15 12 4 1 540.0886 ACID C23H20N6O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4c(O)cccc4c3)\c5csc(N)n5 104058 CHEMBL304750 0 355.41 .7 113.19 6 2 0 9 N 13.27 .86 .86 1 24 .38 8 2 0 355.1202 NEUTRAL C15H21N3O5S CCCCNOS(=O)(=O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O 104157 CHEMBL68455 0 526.55 -1.41 233.24 11 2 2 7 N 2.32 1.7 -4.28 -3.73 3 36 .16 13 3 1 526.0842 ACID C21H18N8O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4cncnc4c3)\c5csc(N)n5 104195 CHEMBL68460 0 514.53 -.67 220.6 9 2 1 7 N 2.41 1.7 -2.6 -2.05 3 35 .18 12 3 1 514.0729 ACID C21H18N6O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4ccoc4c3)\c5csc(N)n5 104198 CHEMBL67473 0 320.34 .9 95.94 5 2 0 7 N 3.77 1.56 -1.92 1 23 .73 7 2 0 320.1372 ACID C16H20N2O5 CC(C)[C@@H](N1C[C@H](NC(=O)COc2ccccc2)C1=O)C(=O)O 104212 CHEMBL63978 0 602.71 .71 260.61 11 3 2 10 N 2.36 1.7 -1.16 -.6 3 40 .13 13 4 1 602.1188 ACID C24H26N8O5S3 CCC(C)Nc1nc2cc[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC)\c5csc(N)n5)C4=O)C(=O)[O-])cc2s1 104214 CHEMBL305090 0 604.64 -.73 270.2 12 3 2 8 N -.96 1.7 -4.65 -5.09 3 40 .09 14 4 1 604.0505 ACID C23H20N6O8S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4c(cccc4c3)S(=O)(=O)O)\c5csc(N)n5 104217 CHEMBL303971 0 545.61 -.63 248.58 10 2 1 7 N 2.37 1.7 -3.06 -2.51 3 36 .17 12 3 1 545.061 ACID C21H19N7O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4nc(C)sc4c3)\c5csc(N)n5 104239 CHEMBL294507 0 278.26 -.43 95.94 5 2 0 6 N 3.75 .35 -3.12 1 20 .69 7 2 0 278.0903 ACID C13H14N2O5 OC(=O)CN1C[C@H](NC(=O)COc2ccccc2)C1=O 104254 CHEMBL430563 0 530.6 .18 235.7 9 2 1 7 N 2.42 1.7 -2.59 -2.04 3 35 .18 11 3 1 530.0501 ACID C21H18N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4sccc34)\c5csc(N)n5 104256 CHEMBL303107 0 539.59 -.52 233.48 10 3 1 7 N 2.95 1.7 -3.47 -2.91 3 37 .11 12 5 1 539.1046 ACID C23H21N7O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c(N)cccc34)\c5csc(N)n5 104265 CHEMBL304588 0 474.51 -.97 207.46 9 2 0 7 N 2.43 1.7 -3.11 -2.56 2 32 .22 11 3 1 474.078 ACID C19H18N6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4csc(N)n4 104286 CHEMBL67045 0 530.6 -.23 235.7 9 2 1 7 N 2.41 1.7 -2.59 -2.04 3 35 .18 11 3 1 530.0501 ACID C21H18N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4ccsc34)\c5csc(N)n5 104322 CHEMBL63609 0 513.55 -.8 223.25 9 3 1 7 N 2.47 1.7 -3.2 -2.67 3 35 .16 12 4 1 513.0889 ACID C21H19N7O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4cc[nH]c34)\c5csc(N)n5 104345 CHEMBL302763 0 528.56 -1.25 225.28 10 2 1 7 N 2.41 1.7 -4.29 -3.74 3 36 .16 13 3 1 528.0998 ACID C21H20N8O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4ncn(C)c4c3)\c5csc(N)n5 104347 CHEMBL303696 0 514.54 -1.46 236.14 10 3 1 7 N 2.39 1.7 -3.96 -4.07 3 35 .14 13 4 1 514.0842 ACID C20H18N8O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4[nH]cnc4c3)\c5csc(N)n5 104438 CHEMBL264617 0 514.53 -.67 220.6 9 2 1 7 N 2.41 1.7 -2.6 -2.05 3 35 .18 12 3 1 514.0729 ACID C21H18N6O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4occc4c3)\c5csc(N)n5 104499 CHEMBL70167 0 524.57 .23 207.45 9 2 1 7 N 2.96 1.7 -2.43 -1.87 3 36 .19 11 3 1 524.0937 ACID C23H20N6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4ccccc34)\c5csc(N)n5 104608 CHEMBL70079 0 544.65 1.14 207.46 9 2 1 10 N 2.43 1.7 -.68 -.13 2 37 .19 11 3 1 544.1563 ACID C24H28N6O5S2 CCC(CC)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC)\c4csc(N)n4)C3=O)C(=O)[O-])cc1 104644 CHEMBL66707 0 534.63 .48 235.7 9 2 1 7 N 2.32 1.7 -1.88 -1.33 2 35 .22 11 3 1 534.0814 ACID C21H22N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc4CCCCc34)\c5csc(N)n5 104741 CHEMBL307335 0 528.56 -1.25 225.27 10 2 1 7 N 2.39 1.7 -4.29 -3.74 3 36 .16 13 3 1 528.0998 ACID C21H20N8O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4c(c3)ncn4C)\c5csc(N)n5 104766 CHEMBL66986 0 531.59 -.89 248.58 10 2 1 7 N 2.36 1.7 -3.39 -2.84 3 35 .17 12 3 1 531.0453 ACID C20H17N7O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4scnc4c3)\c5csc(N)n5 104767 CHEMBL303949 0 545.61 -.73 261.72 10 3 1 7 N 2.41 1.7 -3.12 -2.57 3 36 .15 12 5 1 545.061 ACID C21H19N7O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4sc(N)cc4c3)\c5csc(N)n5 104769 CHEMBL430793 0 524.57 -.06 207.46 9 2 1 7 N 2.96 1.7 -1.92 -1.36 3 36 .18 11 3 1 524.0937 ACID C23H20N6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4ccccc4c3)\c5csc(N)n5 104770 CHEMBL66500 0 502.57 0 207.45 9 2 1 7 N 2.43 1.7 -2.01 -1.46 2 34 .23 11 3 1 502.1093 ACID C21H22N6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cc(C)cc(C)c3)\c4csc(N)n4 104776 CHEMBL302343 0 540.57 -.01 227.68 10 3 1 7 N 2.93 1.7 -3.07 -3.23 3 37 .16 12 4 1 540.0886 ACID C23H20N6O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c(O)cccc34)\c5csc(N)n5 104780 CHEMBL422231 0 523.57 -.49 303.87 14 5 2 7 N 1.4 5.36 .49 -3.24 2 34 .13 14 8 2 523.0515 ACID C17H17N9O5S3 CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)Sc3cc(N)nc(N)n3)\c4csc(N)n4 104790 CHEMBL63210 0 525.56 -1.21 220.35 10 2 1 7 N 2.38 1.7 -3.26 -2.72 3 36 .16 12 3 1 525.0889 ACID C22H19N7O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4cnccc4c3)\c5csc(N)n5 104797 CHEMBL431764 0 545.61 -.63 248.58 10 2 1 7 N 2.36 1.7 -3.06 -2.51 3 36 .17 12 3 1 545.061 ACID C21H19N7O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4sc(C)nc4c3)\c5csc(N)n5 104815 CHEMBL66848 0 587.69 .92 248.58 10 2 1 8 N 2.37 1.7 -1.79 -1.24 3 39 .16 12 3 1 587.1079 ACID C24H25N7O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4nc(sc4c3)C(C)(C)C)\c5csc(N)n5 104846 CHEMBL65794 Cefrom | Cefpirome | HR-810 Sulfate | Cefpirome Sulfate 0 514.58 -.04 207.46 9 2 1 7 N 2.43 1.7 -2.08 -1.53 2 35 .22 11 3 1 514.1093 ACID C22H22N6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCc34)\c5csc(N)n5 104849 CHEMBL302334 0 529.55 -1.18 233.48 10 2 1 7 N 2.35 1.7 -3.66 -3.11 3 36 .16 13 3 1 529.0838 ACID C21H19N7O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4oc(C)nc4c3)\c5csc(N)n5 104850 CHEMBL65904 0 540.57 -.01 227.68 10 3 1 7 N 2.93 1.7 -3.07 -2.83 3 37 .16 12 4 1 540.0886 ACID C23H20N6O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4cc(O)ccc34)\c5csc(N)n5 104852 CHEMBL67550 0 540.57 -.01 227.68 10 3 1 7 N 2.93 1.7 -3.07 -3.37 3 37 .16 12 4 1 540.0886 ACID C23H20N6O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4ccc(O)cc34)\c5csc(N)n5 104853 CHEMBL431163 0 538.6 .43 207.45 9 2 1 7 N 2.96 1.7 -1.38 -.82 3 37 .19 11 3 1 538.1093 ACID C24H22N6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cc(C)c4ccccc4c3)\c5csc(N)n5 104873 CHEMBL66276 0 530.6 -.11 235.7 9 2 1 7 N 2.42 1.7 -2.08 -1.53 3 35 .18 11 3 1 530.0501 ACID C21H18N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4ccsc4c3)\c5csc(N)n5 104885 CHEMBL66049 0 510.53 -.03 309.08 14 6 3 6 N 1.31 8.6 -1.29 -4.81 2 33 .1 14 8 2 510.0198 ZWITTERION C16H14N8O6S3 Nc1nc(O)cc(SC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O)n1 104893 CHEMBL67350 0 559.64 .04 248.58 10 2 1 8 N 2.36 1.7 -2.55 -2 3 37 .16 12 3 1 559.0766 ACID C22H21N7O5S3 CCc1nc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC)\c5csc(N)n5)C4=O)C(=O)[O-])ccc2s1 104897 CHEMBL304987 0 538.62 -.91 255.92 10 3 1 9 N 2.32 1.7 -3.9 -3.36 2 35 .15 12 4 1 538.0763 ACID C20H22N6O6S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc(CCO)c3C)\c4csc(N)n4 104900 CHEMBL67359 0 520.6 .21 235.7 9 2 1 8 N 2.31 1.7 -2.63 -2.08 2 34 .21 11 3 1 520.0657 ACID C20H20N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc(C=C)c3C)\c4csc(N)n4 104911 CHEMBL303655 0 514.53 -.38 220.59 9 2 1 7 N 2.41 1.7 -3.11 -2.56 3 35 .18 12 3 1 514.0729 ACID C21H18N6O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4occc34)\c5csc(N)n5 104939 CHEMBL64002 0 547.59 .7 303.87 14 5 2 8 N 1.39 5.36 .57 -3.26 2 36 .08 14 8 2 547.0515 ACID C19H17N9O5S3 Nc1cc(SC2=C(N3C(SC2)C(NC(=O)\C(=N/OCC#C)\c4csc(N)n4)C3=O)C(=O)O)nc(N)n1 104963 CHEMBL66104 0 606.08 .28 360.4 16 7 3 8 N 2.17 10.57 -1.45 -4.95 2 37 .04 15 10 2 604.9795 ZWITTERION C17H16ClN9O6S4 Nc1nc(\C(=N\O)\C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)SCSc4nc(O)nc(N)c4N)c(Cl)s1 104964 CHEMBL66239 0 566.63 -.61 262 11 2 2 11 N 2.32 1.7 -3.6 -3.05 2 37 .09 13 3 1 566.0712 ACID C21H22N6O7S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc(CCOC=O)c3C)\c4csc(N)n4 104979 CHEMBL304803 0 528.56 -1.19 236.14 10 3 1 7 N 2.39 1.7 -3.03 -2.71 3 36 .14 13 4 1 528.0998 ACID C21H20N8O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4[nH]c(C)nc4c3)\c5csc(N)n5 104984 CHEMBL419626 0 514.53 -.79 220.6 9 2 1 7 N 2.4 1.7 -3.11 -2.56 3 35 .17 12 3 1 514.0729 ACID C21H18N6O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4ccoc34)\c5csc(N)n5 104996 CHEMBL420180 0 530.6 -.11 235.7 9 2 1 7 N 2.42 1.7 -2.08 -1.53 3 35 .18 11 3 1 530.0501 ACID C21H18N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4sccc4c3)\c5csc(N)n5 104997 CHEMBL304311 0 488.54 -.82 207.45 9 2 0 7 N 2.43 1.7 -2.56 -2.01 2 33 .22 11 3 1 488.0937 ACID C20H20N6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3C)\c4csc(N)n4 104998 CHEMBL67226 0 591.06 1.03 334.38 15 6 3 8 N 1.26 8.45 -.24 -3.78 2 36 .05 14 8 2 589.9686 ACID C17H15ClN8O6S4 Nc1nc(O)cc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)n1 104999 CHEMBL66751 0 590.08 .52 340.17 15 6 3 8 N 2.19 5.17 -.45 -4.16 2 36 .05 14 9 2 588.9846 ACID C17H16ClN9O5S4 Nc1cc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)nc(N)n1 105000 CHEMBL422052 0 569.66 .1 329.17 15 5 2 9 N 2.19 5.17 .93 -2.81 2 36 .07 14 8 2 569.0392 ACID C18H19N9O5S4 CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)SCSc3cc(N)nc(N)n3)\c4csc(N)n4 105013 CHEMBL67247 0 538.58 -.6 316.76 15 5 2 8 N 1.4 5.36 1.11 -2.68 2 35 .12 15 8 2 538.0624 ACID C17H18N10O5S3 CCO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)Sc3cc(N)nc(N)n3)\c4nsc(N)n4 105014 CHEMBL302608 0 543.99 -.07 314.87 14 6 3 6 N 1.4 5.36 -.88 -4.58 2 34 .09 14 9 2 542.9969 ACID C16H14ClN9O5S3 Nc1cc(SC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)nc(N)n1 105032 CHEMBL66890 0 580.66 -.53 262 11 2 2 11 N 2.32 1.7 -3.19 -2.65 2 38 .11 13 3 1 580.0869 ACID C22H24N6O7S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc(CCOC(=O)C)c3C)\c4csc(N)n4 105039 CHEMBL68392 0 542.59 -.99 225.27 10 2 1 7 N 2.41 1.7 -3.24 -2.69 3 37 .16 13 3 1 542.1155 ACID C22H22N8O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4nc(C)n(C)c4c3)\c5csc(N)n5 105042 CHEMBL291858 0 542.59 -.99 225.27 10 2 1 7 N 2.4 1.7 -3.24 -2.69 3 37 .16 13 3 1 542.1155 ACID C22H22N8O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4c(c3)nc(C)n4C)\c5csc(N)n5 105084 CHEMBL306420 0 574.61 -.48 273 11 3 2 8 N 1.91 1.7 -2.7 -3.15 3 38 .13 13 4 1 574.0399 ACID C22H18N6O7S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4scc(C(=O)O)c4c3)\c5csc(N)n5 105204 CHEMBL69819 0 574.61 -.19 273 11 3 2 8 N 2.4 1.7 -2.47 -2.92 3 38 .14 13 4 1 574.0399 ACID C22H18N6O7S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4sc(cc4c3)C(=O)O)\c5csc(N)n5 105296 CHEMBL63695 0 590.08 .52 340.17 15 6 3 8 N 2.17 4.96 -.28 -4.02 2 36 .05 14 9 2 588.9846 ACID C17H16ClN9O5S4 Nc1cc(N)nc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)n1 105297 CHEMBL63696 0 575.06 .73 314.15 14 5 2 8 N 2.17 3.46 .31 -3.76 2 35 .06 13 7 2 573.9737 ACID C17H15ClN8O5S4 Nc1ccnc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)n1 105298 CHEMBL69057 0 555.63 .06 340.17 15 6 3 8 N 2.17 4.96 -.74 -4.48 2 35 .05 14 9 2 555.0235 ACID C17H17N9O5S4 Nc1cc(N)nc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O)n1 105311 CHEMBL307528 0 544.63 .04 235.7 9 2 1 7 N 2.42 1.7 -1.79 -1.24 3 36 .18 11 3 1 544.0657 ACID C22H20N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4sc(C)cc4c3)\c5csc(N)n5 105337 CHEMBL306006 0 520.6 .02 235.7 9 2 1 7 N 2.33 1.7 -2.4 -1.85 2 34 .22 11 3 1 520.0657 ACID C20H20N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc4CCCc34)\c5csc(N)n5 105407 CHEMBL66807 0 555.63 .06 340.17 15 6 3 8 N 2.19 5.17 -.9 -4.62 2 35 .05 14 9 2 555.0235 ACID C17H17N9O5S4 Nc1cc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O)nc(N)n1 105408 CHEMBL67420 0 544.97 .43 309.08 14 6 3 6 N 1.31 8.6 -.83 -4.35 2 34 .09 14 8 2 543.9809 ZWITTERION C16H13ClN8O6S3 Nc1nc(O)cc(SC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)n1 105409 CHEMBL67453 0 509.54 -.53 314.87 14 6 3 6 N 1.4 5.36 -1.34 -5.03 2 33 .09 14 9 2 509.0358 ACID C16H15N9O5S3 Nc1cc(SC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O)nc(N)n1 105410 CHEMBL304105 0 537.6 -.15 303.87 14 5 2 8 N 1.4 5.36 1 -2.72 2 35 .13 14 8 2 537.0671 ACID C18H19N9O5S3 CCO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)Sc3cc(N)nc(N)n3)\c4csc(N)n4 105480 CHEMBL307749 0 494.57 -.63 235.7 9 2 0 7 N 2.32 1.7 -3.21 -2.66 2 32 .22 11 3 1 494.0501 ACID C18H18N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cscc3C)\c4csc(N)n4 105481 CHEMBL66055 0 480.54 -.78 235.7 9 2 0 7 N 2.32 1.7 -3.75 -3.2 2 31 .22 11 3 1 480.0344 ACID C17H16N6O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccsc3)\c4csc(N)n4 105510 CHEMBL305472 0 596.66 .42 264.37 10 3 1 8 N 2.38 1.7 -3.22 -3.46 4 40 .11 13 4 1 596.0719 ACID C24H20N8O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4[nH]c(nc4c3)c5cccs5)\c6csc(N)n6 105511 CHEMBL69579 0 590.63 .47 236.13 10 3 1 8 N 2.39 1.7 -2.79 -3.02 4 41 .11 13 4 1 590.1155 ACID C26H22N8O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4[nH]c(nc4c3)c5ccccc5)\c6csc(N)n6 107461 CHEMBL304837 0 399.42 1.73 129.44 7 2 0 6 N 3.9 1.58 -1.7 2 28 .56 7 2 0 399.0777 ACID C20H17NO6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3ccc4ccccc4c3 107465 CHEMBL306653 0 350.35 -.32 142.32 8 2 0 6 N 3.89 3.11 -.94 -4.23 1 24 .53 8 2 0 350.0573 ACID C15H14N2O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3cccnc3 107499 CHEMBL307337 0 349.36 .83 129.44 7 2 0 6 N 3.94 .39 -2.86 1 24 .57 7 2 0 349.062 ACID C16H15NO6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3ccccc3 107507 CHEMBL68126 0 532.74 2.38 125.26 7 2 1 5 N 3.88 .68 1.85 -1.47 2 28 .45 7 2 0 531.9357 ACID C18H14ClIN2O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3c(I)cc(Cl)c4cccnc34 107898 CHEMBL66167 0 356.78 .47 125.26 7 2 0 5 N 3.93 2.24 -.8 -4.06 1 23 .73 7 2 0 356.0234 ACID C14H13ClN2O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3cncc(Cl)c3 107983 CHEMBL308661 0 558.58 -1.9 165.02 11 3 2 8 N 3.9 8.68 -.27 -2.8 1 39 .19 11 3 1 558.1584 ZWITTERION C26H27FN4O7S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)C3=CN(C4CC4)c5cc(N6CCNCC6)c(F)cc5C3=O 108003 CHEMBL448161 0 323.32 -.81 138.15 8 2 0 5 N 3.95 .29 -1.52 -4.79 1 22 .67 8 2 0 323.0576 ACID C13H13N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3cnccn3 108359 CHEMBL304539 0 321.35 .95 112.37 6 2 0 5 N 3.99 -.33 -3.55 1 22 .78 6 2 0 321.0671 ACID C15H15NO5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3ccccc3 108360 CHEMBL69812 0 351.33 -1.05 155.22 9 2 0 6 N 3.87 -1.94 -5.26 1 24 .48 9 2 0 351.0525 ACID C14H13N3O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3cnccn3 108392 CHEMBL304999 0 372.4 .71 125.26 7 2 0 5 N 3.9 4.9 -.36 -3.6 2 26 .74 7 2 0 372.078 ACID C18H16N2O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3cncc4ccccc34 108398 CHEMBL71656 0 400.41 1.01 142.33 8 2 0 6 N 3.89 3.03 -.22 -3.51 2 28 .54 8 2 0 400.0729 ACID C19H16N2O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3cnc4ccccc4c3 108469 CHEMBL304088 0 449.48 2.64 129.44 7 2 0 6 N 3.9 2.76 -.52 3 32 .34 7 2 0 449.0933 ACID C24H19NO6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3ccc4ccc5ccccc5c4c3 108470 CHEMBL305970 0 449.48 2.64 129.44 7 2 0 6 N 3.9 2.76 -.52 3 32 .34 7 2 0 449.0933 ACID C24H19NO6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3ccc4c(ccc5ccccc45)c3 108490 CHEMBL71408 0 322.34 -.2 125.26 7 2 0 5 N 3.9 4.62 -1.54 -4.79 1 22 .72 7 2 0 322.0623 ACID C14H14N2O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3cccnc3 108615 CHEMBL264383 0 334.37 -3.31 191.75 9 4 0 6 N 2.07 8.68 -1.39 -4.92 0 21 .36 8 5 0 334.0293 ZWITTERION C11H14N2O6S2 C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)SC[C@@H](N)C(=O)O 108662 CHEMBL70088 Ritipenem 0 288.28 -1.05 155.45 7 3 0 5 N 3.93 -1.44 -4.7 0 19 .55 8 4 0 288.0416 ACID C10H12N2O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)N 108669 CHEMBL308425 0 244.27 -3.99 129.16 6 3 0 3 N 3.64 9.7 -1.98 -4.48 0 16 .43 6 4 0 244.0518 ZWITTERION C9H12N2O4S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN 108671 CHEMBL67160 0 348.4 -3.76 191.75 9 4 0 7 N 2.08 8.75 -1.71 -5.23 0 22 .33 8 5 0 348.045 ZWITTERION C12H16N2O6S2 C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CSC[C@@H](N)C(=O)O 108699 CHEMBL306713 SCH-34343 0 334.37 .01 180.75 8 3 0 7 N 3.91 -1.5 -4.8 0 21 .43 8 4 0 334.0293 ACID C11H14N2O6S2 C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)SCCOC(=O)N 108700 CHEMBL303143 0 348.4 -3.76 191.75 9 4 0 7 N 2.08 8.75 -1.71 -5.23 0 22 .33 8 5 0 348.045 ZWITTERION C12H16N2O6S2 C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CSC[C@H](N)C(=O)O 108744 CHEMBL304748 0 258.29 -3.61 129.16 6 3 0 3 N 3.85 10.17 -1.62 -4.12 0 17 .45 6 4 0 258.0674 ZWITTERION C10H14N2O4S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)[C@H](C)N 108747 CHEMBL66871 0 304.39 -3.34 154.45 7 3 0 5 N 3.79 8.33 -1.07 -3.6 0 19 .45 6 4 0 304.0551 ACID C11H16N2O4S2 CSC[C@H](N)C1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O 108780 CHEMBL306916 0 318.41 -3.28 154.45 7 3 0 6 N 3.82 9.26 -1.04 -3.54 0 20 .43 6 4 0 318.0708 ZWITTERION C12H18N2O4S2 CSCC[C@@H](N)C1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O 108781 CHEMBL305449 0 304.39 -3.34 154.45 7 3 0 5 N 3.79 8.33 -1.07 -3.6 0 19 .45 6 4 0 304.0551 ACID C11H16N2O4S2 CSC[C@@H](N)C1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O 108897 CHEMBL71929 0 383.46 -4.13 135.48 7 3 0 5 N 4.27 8.31 -1.23 -3.83 0 26 .41 8 3 0 383.1515 ACID C17H25N3O5S CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)SC3CNC(C3)C(=O)N(C)C 109077 CHEMBL307671 0 424.51 .97 109.85 5 1 0 7 N 4.31 -5.32 -4.72 2 30 .53 6 1 0 424.1457 ACID C23H24N2O4S CSCc1ccc[n+](Cc2ccc(cc2)C3=C(N4[C@H](C3)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-])c1 109109 CHEMBL67597 0 463.55 .95 133.64 6 1 0 9 N 4.31 -5.8 -5.2 2 33 .33 7 1 0 463.1566 ACID C25H25N3O4S C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc(CSCCC#N)c4)cc3 109222 CHEMBL71763 0 316.33 -3.91 166.45 8 4 0 6 N 3.82 10.78 -2.04 -5.54 0 21 .36 8 5 0 316.0729 ZWITTERION C12H16N2O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)[C@H](N)CCC(=O)O 109223 CHEMBL71774 0 258.29 -3.61 129.16 6 3 0 3 N 3.85 10.17 -1.62 -4.12 0 17 .45 6 4 0 258.0674 ZWITTERION C10H14N2O4S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)[C@@H](C)N 109257 CHEMBL305791 0 316.33 -3.73 166.46 8 4 0 6 N 2.29 9.65 -2.31 -5.81 0 21 .36 8 5 0 316.0729 ZWITTERION C12H16N2O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CC[C@@H](N)C(=O)O 109288 CHEMBL68623 0 316.33 -3.73 166.46 8 4 0 6 N 2.29 9.65 -2.31 -5.81 0 21 .36 8 5 0 316.0729 ZWITTERION C12H16N2O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CC[C@H](N)C(=O)O 109361 CHEMBL304598 0 318.41 -3.28 154.45 7 3 0 6 N 3.82 9.26 -1.04 -3.54 0 20 .43 6 4 0 318.0708 ZWITTERION C12H18N2O4S2 CSCC[C@H](N)C1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O 109362 CHEMBL69740 0 334.37 -3.31 191.75 9 4 0 6 N 2.07 8.68 -1.39 -4.92 0 21 .36 8 5 0 334.0293 ZWITTERION C11H14N2O6S2 C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)SC[C@H](N)C(=O)O 109806 CHEMBL302247 0 410.49 .96 109.85 5 1 0 6 N 4.3 -5.04 -4.44 2 29 .43 6 1 0 410.13 ACID C22H22N2O4S CSc1ccc[n+](Cc2ccc(cc2)C3=C(N4[C@H](C3)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-])c1 109808 CHEMBL68707 0 432.39 1.36 84.55 4 1 0 6 N 4.3 -4.79 -4.19 2 31 .55 6 1 0 432.1297 ACID C22H19F3N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc(c4)C(F)(F)F)cc3 109896 CHEMBL70913 0 370.44 -1.59 80.67 4 1 0 5 N 4.31 -5.32 -4.72 1 27 .5 6 1 0 370.1893 ACID C21H26N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[N+]4(C)CCCC4)cc3 109910 CHEMBL71940 0 389.4 .3 108.34 5 1 0 5 N 4.3 -6.1 -5.5 2 29 .58 7 1 0 389.1376 ACID C22H19N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc(c4)C#N)cc3 109912 CHEMBL303401 0 449.5 .27 97.02 6 1 0 6 N 4.31 -5.89 -5.29 2 33 .5 8 1 0 449.1951 ACID C25H27N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(cc4)N5CCOCC5)cc3 109937 CHEMBL69181 0 302.33 -2.67 103.86 5 3 0 4 N 4.27 9.53 -3.04 -5.54 1 22 .53 6 4 0 302.1267 ZWITTERION C16H18N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN)cc3 109948 CHEMBL305744 0 465.56 1.01 113.08 6 1 0 6 N 4.31 -5.09 -4.49 2 33 .5 7 1 0 465.1722 ACID C25H27N3O4S C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(cc4)N5CCSCC5)cc3 109950 CHEMBL305203 0 447.53 1.5 87.79 5 1 0 6 N 4.31 -4.53 -3.93 2 33 .54 7 1 0 447.2158 ACID C26H29N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(cc4)N5CCCCC5)cc3 110020 CHEMBL71289 0 379.41 -.33 110.57 5 2 0 5 N 4.31 -6.55 -5.95 2 28 .55 7 3 0 379.1532 ACID C21H21N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc(N)c4)cc3 110021 CHEMBL71341 0 379.41 -.2 110.57 5 2 0 5 N 4.3 -6.55 -5.95 2 28 .55 7 3 0 379.1532 ACID C21H21N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccccc4N)cc3 110089 CHEMBL302018 0 384.47 -1.13 80.67 4 1 0 5 N 4.31 -5.03 -4.43 1 28 .52 6 1 0 384.2049 ACID C22H28N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[N+]4(C)CCCCC4)cc3 110115 CHEMBL69249 0 364.39 .42 84.55 4 1 0 5 N 4.31 -5.5 -4.9 2 27 .62 6 1 0 364.1423 ACID C21H20N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccccc4)cc3 110117 CHEMBL68150 0 385.46 -2.3 84.32 6 2 0 5 N 4.35 7.61 -3.11 -5.71 1 28 .56 7 2 0 385.2002 ACID C21H27N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN4CCN(C)CC4)cc3 110118 CHEMBL431777 0 388.48 -1.82 106.38 6 2 0 5 N 4.31 7.01 -1.64 -4.39 1 27 .58 6 2 0 388.1457 ACID C20H24N2O4S C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN4CCSCC4)cc3 110140 CHEMBL308236 0 386.44 -2.36 89.9 5 1 0 5 N 4.31 -5.72 -5.12 1 28 .45 7 1 0 386.1842 ACID C21H26N2O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[N+]4(C)CCOCC4)cc3 110142 CHEMBL68863 0 356.42 -1.8 81.08 5 2 0 5 N 4.31 9.82 -2 -4.5 1 26 .61 6 2 0 356.1736 ZWITTERION C20H24N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN4CCCC4)cc3 110143 CHEMBL307987 0 372.41 -2.57 90.31 6 2 0 5 N 4.31 6.75 -2.99 -5.8 1 27 .55 7 2 0 372.1685 ACID C20H24N2O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN4CCOCC4)cc3 110144 CHEMBL67754 0 370.44 -1.34 81.08 5 2 0 5 N 4.31 9.13 -1.47 -3.98 1 27 .63 6 2 0 370.1893 ZWITTERION C21H26N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN4CCCCC4)cc3 110158 CHEMBL305217 0 302.33 -.78 84.55 4 1 0 4 N 4.23 -5.39 -4.79 1 22 .58 6 1 0 302.1267 ACID C16H18N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3 110173 CHEMBL68619 0 345.35 -1.78 127.63 5 2 0 5 N 4.21 -6.82 -6.22 1 25 .48 8 3 0 345.1325 ACID C17H19N3O5 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(cc3)C(=O)N 110174 CHEMBL69074 0 369.37 -1.07 110.58 5 1 0 5 N 4.21 -4.92 -4.32 2 27 .53 8 1 0 369.1325 ACID C19H19N3O5 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(cc3)c4ocnc4 110203 CHEMBL68949 0 328.36 -.38 84.55 4 1 0 4 N 4.32 -5.41 -4.81 1 24 .6 6 1 0 328.1423 ACID C18H20N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3cc[n+](C)cc3 110227 CHEMBL304365 0 433.5 1.04 87.79 5 1 0 6 N 4.31 -5.05 -4.45 2 32 .54 7 1 0 433.2002 ACID C25H27N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(cc4)N5CCCC5)cc3 110234 CHEMBL71669 0 328.36 -.38 84.55 4 1 0 4 N 4.32 -5.41 -4.81 1 24 .6 6 1 0 328.1423 ACID C18H20N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3ccc[n+](C)c3 110258 CHEMBL305506 0 429.47 .71 110.57 5 2 0 5 N 4.37 -5.36 -4.76 3 32 .46 7 3 0 429.1689 ACID C25H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc5ccccc5c4N)cc3 110295 CHEMBL430791 0 429.47 .87 110.57 5 2 0 5 N 4.37 -5.87 -5.27 3 32 .46 7 3 0 429.1689 ACID C25H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cc(N)cc5ccccc45)cc3 110317 CHEMBL68477 0 328.36 -.31 84.55 4 1 0 5 N 4.38 -5.38 -4.78 1 24 .59 6 1 0 328.1423 ACID C18H20N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\C[n+]3ccccc3 110326 CHEMBL71809 0 379.41 -.33 110.57 5 2 0 5 N 4.31 -6.55 -5.95 2 28 .55 7 3 0 379.1532 ACID C21H21N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(N)cc4)cc3 110433 CHEMBL73058 0 393.44 -.48 110.57 5 2 0 6 N 4.3 7.01 -6.18 -5.72 2 29 .51 7 3 0 393.1689 ACID C22H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(CN)cc4)cc3 110539 CHEMBL306664 0 378.42 .91 84.55 4 1 0 5 N 4.31 -4.96 -4.36 2 28 .62 6 1 0 378.158 ACID C22H22N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(C)cc4)cc3 110587 CHEMBL303270 0 342.39 .13 84.55 4 1 0 5 N 4.41 -4.97 -4.37 1 25 .61 6 1 0 342.158 ACID C19H22N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C(/C)\C[n+]3ccccc3 110607 CHEMBL68626 0 435.47 -.17 104.86 5 1 0 6 N 4.3 -6.78 -6.18 2 32 .5 8 1 0 435.1794 ACID C24H25N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc(c4)C(=O)N(C)C)cc3 110662 CHEMBL306437 0 414.45 1.33 84.55 4 1 0 5 N 4.37 -4.32 -3.72 3 31 .5 6 1 0 414.158 ACID C25H22N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc5ccccc5c4)cc3 110663 CHEMBL71442 0 414.45 1.62 84.55 4 1 0 5 N 4.37 -4.83 -4.23 3 31 .51 6 1 0 414.158 ACID C25H22N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc5ccccc45)cc3 110725 CHEMBL302971 0 328.36 -.09 84.55 4 1 0 4 N 4.23 -5.41 -4.81 1 24 .62 6 1 0 328.1423 ACID C18H20N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3cccc[n+]3C 110762 CHEMBL70548 0 345.35 -1.78 127.63 5 2 0 5 N 4.22 -6.82 -6.22 1 25 .48 8 3 0 345.1325 ACID C17H19N3O5 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(c3)C(=O)N 110972 CHEMBL71569 0 316.35 -.29 84.55 4 1 0 4 N 4.23 -4.85 -4.25 1 23 .61 6 1 0 316.1423 ACID C17H20N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(C)c3 110973 CHEMBL307522 0 317.34 -1.53 110.57 5 2 0 4 N 4.22 -6.43 -5.83 1 23 .52 7 3 0 317.1376 ACID C16H19N3O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(N)c3 112390 CHEMBL303437 BMS-363131 0 540.65 2.15 151.34 6 3 1 10 N 2.97 14.2 1.03 -1.47 1 39 .18 11 4 1 540.306 ZWITTERION C28H40N6O5 NC(=N)N1CCC[C@H](C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccc4)C2=O)C(=O)O)C1 112567 CHEMBL70784 0 506.58 .33 241.87 10 3 1 7 N 2.43 3.3 .07 -3.7 2 33 .26 11 4 1 506.0501 ACID C19H18N6O5S3 CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)\C=C/c3scnc3C)\c4csc(N)n4 112568 CHEMBL70783 0 395.41 -.17 211.74 9 4 0 5 N 2.82 2.03 -1.78 -5.48 1 26 .23 10 5 0 395.0358 ACID C14H13N5O5S2 Nc1nc(cs1)\C(=N\O)\C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)C=C 112756 CHEMBL302722 0 593.66 1.83 281.06 13 3 2 11 N 8.5 2.03 1.84 1.48 2 39 .08 14 4 1 593.0821 NEUTRAL C22H23N7O7S3 CC(C)(C)C(=O)OCOC(=O)C1=C(CSC2C(NC(=O)\C(=N/O)\c3csc(N)n3)C(=O)N12)\C=C/c4csnn4 112803 CHEMBL71037 BMS-262084 0 425.48 -1.01 174.65 8 4 0 6 N 2.93 13.39 -1.24 -3.73 0 30 .18 12 6 2 425.2387 ZWITTERION C18H31N7O5 CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O 112836 CHEMBL308015 0 452.54 -1.12 119.49 7 2 0 7 N 2.95 10.3 .61 -1.89 0 32 .47 10 2 0 452.2635 ZWITTERION C22H36N4O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCNC3)C2=O)C(=O)O)C(C)C 112907 CHEMBL70738 BMS-363130 0 540.65 2.15 151.34 6 3 1 10 N 2.97 14.2 1.03 -1.47 1 39 .18 11 4 1 540.306 ZWITTERION C28H40N6O5 NC(=N)N1CCC[C@@H](C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccc4)C2=O)C(=O)O)C1 112937 CHEMBL305042 0 567.62 1.53 217.77 9 3 1 9 N 3.81 1.7 -3.47 -2.92 3 39 .15 12 4 1 567.112 ACID C25H23N6O6S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\c3oc(C[n+]4ccccc4)cc3)/c5csc(N)n5 113016 CHEMBL303827 0 426.51 -1.23 133.47 7 2 0 8 N 2.89 10.18 .46 -2.05 0 30 .46 10 3 0 426.2478 ZWITTERION C20H34N4O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN)C2=O)C(=O)O)C(C)C 113030 CHEMBL70463 0 475.52 .07 204.63 9 3 0 7 N 3.65 1.7 -3.34 -2.79 2 32 .21 11 4 1 475.0858 ACID C19H19N6O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)/c4csc(N)n4 113047 CHEMBL307089 0 373.41 .72 139.82 5 4 0 5 N 2.86 14.21 -.48 -2.98 1 27 .34 9 5 0 373.175 ZWITTERION C18H23N5O4 NC(=N)N1CCC(C[C@@H]2[C@H](N(C(=O)Nc3ccccc3)C2=O)C(=O)O)CC1 113049 CHEMBL441447 0 440.53 -.77 133.47 7 2 0 9 N 2.95 10.48 .93 -1.57 0 31 .36 10 3 0 440.2635 ZWITTERION C21H36N4O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCCN)C2=O)C(=O)O)C(C)C 113056 CHEMBL72098 0 583.68 2.09 232.86 9 3 1 9 N 3.8 1.7 -2.69 -2.14 3 39 .14 11 4 1 583.0892 ACID C25H23N6O5S3 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\c3ccc(C[n+]4ccccc4)s3)/c5csc(N)n5 113057 CHEMBL305629 0 577.65 2.06 204.63 9 3 1 9 N 3.83 1.7 -2.79 -2.23 3 40 .15 11 4 1 577.1328 ACID C27H25N6O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\c3ccccc3C[n+]4ccccc4)/c5csc(N)n5 113071 CHEMBL72626 0 588.74 2.17 110.26 6 2 1 10 N 2.95 10.55 4.18 1.68 2 43 .33 9 2 0 588.3312 ZWITTERION C34H44N4O5 CCCCCCc1ccc(cc1)c2ccc(cc2)C(=O)N3CCN(CC3)C(=O)N4[C@@H]([C@@H](CC5CCNCC5)C4=O)C(=O)O 113072 CHEMBL72012 0 577.65 2.06 204.63 9 3 1 9 N 3.83 1.7 -2.79 -2.23 3 40 .15 11 4 1 577.1328 ACID C27H25N6O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\c3cccc(C[n+]4ccccc4)c3)/c5csc(N)n5 113073 CHEMBL72200 0 577.65 2.06 204.63 9 3 1 9 N 3.85 1.7 -2.79 -2.23 3 40 .15 11 4 1 577.1328 ACID C27H25N6O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\c3ccc(C[n+]4ccccc4)cc3)/c5csc(N)n5 113098 CHEMBL70529 0 468.59 .14 133.47 7 2 0 11 N 2.99 10.64 1.95 -.55 0 33 .33 10 3 0 468.2948 ZWITTERION C23H40N4O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCCCCN)C2=O)C(=O)O)C(C)C 113101 CHEMBL69997 0 500.55 -1 207.46 9 2 1 7 N 3.74 1.7 -3.89 -3.33 2 34 .21 11 3 1 500.0937 ACID C21H20N6O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)[O-])\C=C\c3cc[n+](C)cc3)/c4csc(N)n4 113104 CHEMBL429029 0 470.56 -1.14 110.26 6 2 0 6 N 2.95 10.55 .33 -2.17 1 34 .51 9 2 0 470.2529 ZWITTERION C25H34N4O5 Cc1cccc(CCC(=O)N2CCN(CC2)C(=O)N3[C@@H]([C@@H](CC4CCNCC4)C3=O)C(=O)O)c1 113106 CHEMBL304985 0 486.56 -1.65 119.49 7 2 0 7 N 2.95 10.55 -.17 -2.67 1 35 .44 10 2 0 486.2478 ZWITTERION C25H34N4O6 COc1cccc(CCC(=O)N2CCN(CC2)C(=O)N3[C@@H]([C@@H](CC4CCNCC4)C3=O)C(=O)O)c1 113108 CHEMBL423308 0 524.57 -2.83 142.92 8 2 1 5 N 2.95 10.55 -1.78 -4.28 1 38 .39 12 2 1 524.2383 ZWITTERION C26H32N6O6 CC1=NN(C(=O)C1)c2ccc(cc2)C(=O)N3CCN(CC3)C(=O)N4[C@@H]([C@@H](CC5CCNCC5)C4=O)C(=O)O 113109 CHEMBL304163 0 563.63 -.21 269.65 13 3 2 10 N 3.82 1.7 .04 -3.35 2 37 .11 14 4 1 563.0828 ACID C20H21N9O5S3 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\C=C\CSc3nnnn3C)/c4csc(N)n4 113141 CHEMBL422412 0 475.54 1.98 146.37 8 2 0 7 N 2.8 6.92 .58 -2.44 1 34 .57 11 3 1 475.2431 ACID C23H33N5O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](Cc3ccnc(N)c3)C2=O)C(=O)O)C(C)C 113210 CHEMBL303229 0 525.58 1.13 204.62 9 3 1 9 N 3.74 1.7 -1.85 -1.3 2 36 .14 11 4 1 525.1015 ACID C23H21N6O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\C#CC[n+]3ccccc3)/c4csc(N)n4 113257 CHEMBL70619 0 475.54 1.98 146.37 8 2 0 7 N 2.81 6.63 .6 -2.59 1 34 .57 11 3 1 475.2431 ACID C23H33N5O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](Cc3ccc(N)nc3)C2=O)C(=O)O)C(C)C 113287 CHEMBL70350 0 498.61 -.26 110.26 6 2 0 9 N 2.95 10.55 1.6 -.9 1 36 .36 9 2 0 498.2842 ZWITTERION C27H38N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccc4 113289 CHEMBL306696 0 488.58 -.03 133.47 7 2 0 8 N 2.91 9.06 1.6 -.91 1 35 .49 10 3 0 488.2635 ZWITTERION C25H36N4O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](Cc3cccc(CN)c3)C2=O)C(=O)O)C(C)C 113337 CHEMBL430999 0 488.58 -.03 133.47 7 2 0 8 N 2.91 9.12 1.58 -.93 1 35 .49 10 3 0 488.2635 ZWITTERION C25H36N4O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](Cc3ccc(CN)cc3)C2=O)C(=O)O)C(C)C 113354 CHEMBL69723 0 479.51 .24 265.77 11 4 1 6 N 2.44 2.03 -1.45 -5.47 2 31 .19 12 5 1 479.014 ACID C16H13N7O5S3 Nc1nc(cs1)\C(=N\O)\C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)\C=C/c4csnn4 113384 CHEMBL304364 0 493.54 .38 265.77 11 4 1 6 N 2.5 2.03 -1.49 -5.5 2 32 .19 12 5 1 493.0297 ACID C17H15N7O5S3 Cc1nnsc1\C=C/C2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O 113387 CHEMBL308936 0 493.54 .28 254.76 11 3 1 7 N 2.43 1.7 .39 -3.38 2 32 .27 12 4 1 493.0297 ACID C17H15N7O5S3 CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)\C=C/c3csnn3)\c4csc(N)n4 113407 CHEMBL302058 0 468.55 1.11 171.86 9 3 0 9 N 2.96 13.39 .3 -2.2 0 33 .19 12 5 1 468.2696 ZWITTERION C21H36N6O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O)C(C)C 113428 CHEMBL306969 0 493.54 .38 265.77 11 4 1 6 N 2.44 2.03 -1.15 -5.17 2 32 .19 12 5 1 493.0297 ACID C17H15N7O5S3 Cc1snnc1\C=C/C2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O 113447 CHEMBL305950 0 331.37 -1.63 98.74 5 3 0 4 N 2.84 10.55 .15 -2.35 1 24 .58 7 3 0 331.1532 ZWITTERION C17H21N3O4 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)Nc3ccccc3 113448 CHEMBL72279 0 466.57 -.73 119.49 7 2 0 7 N 2.95 10.55 1.02 -1.48 0 33 .48 10 2 0 466.2791 ZWITTERION C23H38N4O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCNCC3)C2=O)C(=O)O)C(C)C 113449 CHEMBL308109 0 437.53 -2.32 122.29 6 3 0 5 N 2.95 10.55 -.01 -2.51 0 31 .42 10 3 0 437.2638 ZWITTERION C21H35N5O5 CC(C)(C)CNC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCNCC3)C2=O)C(=O)O 113493 CHEMBL70785 0 531.61 .81 232.86 9 3 1 7 N 3.64 1.7 -2.66 -2.11 3 35 .17 11 4 1 531.0579 ACID C21H19N6O5S3 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)C[n+]3cccc4ccsc34)/c5csc(N)n5 113546 CHEMBL71377 0 479.53 -1.51 123.15 7 2 0 4 N 2.94 10.55 .5 -2 2 35 .51 10 2 0 479.2169 ZWITTERION C25H29N5O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc5ccccc5n4 113579 CHEMBL71072 0 485.51 -1.33 126.05 6 3 0 4 N 2.94 10.55 .85 -1.65 2 35 .46 10 3 0 485.2074 ZWITTERION C24H28FN5O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4cc5cc(F)ccc5[nH]4 113655 CHEMBL71061 0 518.6 -.57 110.26 6 2 1 6 N 2.94 10.55 1.57 -.93 2 38 .5 9 2 0 518.2529 ZWITTERION C29H34N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)c5ccccc5 113674 CHEMBL305738 0 484.59 -.72 110.26 6 2 0 8 N 2.95 10.55 .95 -1.55 1 35 .37 9 2 0 484.2686 ZWITTERION C26H36N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCc4ccccc4 113701 CHEMBL424047 0 476.61 -.5 110.26 6 2 0 7 N 2.95 10.55 1.56 -.94 0 34 .48 9 2 0 476.2999 ZWITTERION C25H40N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCC4CCCCC4 113711 CHEMBL70410 0 526.67 .65 110.26 6 2 1 11 N 2.95 10.55 2.62 .12 1 38 .32 9 2 0 526.3155 ZWITTERION C29H42N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCCCc4ccccc4 113713 CHEMBL419449 0 512.64 .2 110.26 6 2 1 10 N 2.95 10.55 2.11 -.39 1 37 .34 9 2 0 512.2999 ZWITTERION C28H40N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCCc4ccccc4 113728 CHEMBL70747 0 511.56 -1.14 269.64 13 3 2 8 N 3.72 1.7 -1.18 -4.63 2 33 .16 14 4 1 511.0515 ACID C16H17N9O5S3 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)/c4csc(N)n4 113738 CHEMBL70917 0 513.59 -2.33 139.35 7 3 1 8 N 2.95 10.55 -.64 -3.14 1 37 .33 11 3 1 513.2587 ZWITTERION C26H35N5O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCC(=O)Nc4ccccc4 113761 CHEMBL302953 0 481.57 -1.93 200.74 9 3 0 8 N 3.73 1.7 -4.28 -3.72 1 32 .16 11 4 1 481.1328 ACID C19H25N6O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\C[N+](C)(C)C)/c3csc(N)n3 113763 CHEMBL70748 0 481.57 -1.93 200.74 9 3 0 8 N 3.73 1.7 -4.28 -3.72 1 32 .16 11 4 1 481.1328 ACID C19H25N6O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C/C[N+](C)(C)C)/c3csc(N)n3 113806 CHEMBL305457 0 534.6 -.52 119.49 7 2 1 7 N 2.94 10.55 1.93 -.57 2 39 .46 10 2 0 534.2478 ZWITTERION C29H34N4O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4cccc(Oc5ccccc5)c4 113811 CHEMBL70766 0 573.04 -1.13 149.17 8 2 1 8 N 2.94 10.55 .25 -2.25 2 40 .38 12 2 1 572.215 ZWITTERION C27H33ClN6O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCc4onc(n4)c5ccc(Cl)cc5 113812 CHEMBL70404 0 549.62 -1.9 139.68 8 2 1 7 N 2.94 10.55 -.78 -3.28 1 40 .38 11 2 1 549.2587 ZWITTERION C29H35N5O6 Cc1ccc(cc1)C2=CN=C(CCC(=O)N3CCN(CC3)C(=O)N4[C@@H]([C@@H](CC5CCNCC5)C4=O)C(=O)O)C2=O 113844 CHEMBL431557 0 520.58 -.56 119.49 7 2 1 6 N 2.95 10.55 1.17 -1.33 2 38 .49 10 2 0 520.2322 ZWITTERION C28H32N4O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc(Oc5ccccc5)cc4 113852 CHEMBL311165 0 532.63 .31 110.26 6 2 1 7 N 2.95 10.55 1.74 -.76 2 39 .5 9 2 0 532.2686 ZWITTERION C30H36N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccccc4CCc5ccccc5 113855 CHEMBL70763 0 520.62 -.26 110.26 6 2 1 7 N 2.95 10.55 1.88 -.63 2 38 .49 9 2 0 520.2686 ZWITTERION C29H36N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCc4ccc5ccccc5c4 113859 CHEMBL70523 0 527.61 -2.46 139.35 7 3 1 9 N 2.94 10.55 -2.42 -4.92 1 38 .3 11 3 1 527.2744 ZWITTERION C27H37N5O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCC(=O)NCCc4ccccc4 113872 CHEMBL70813 0 534.6 -.55 119.49 7 2 1 7 N 2.95 10.55 .55 -1.95 2 39 .46 10 2 0 534.2478 ZWITTERION C29H34N4O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc(OCc5ccccc5)cc4 113873 CHEMBL302792 0 534.6 -.52 119.49 7 2 1 7 N 2.94 10.55 1.5 -1 2 39 .46 10 2 0 534.2478 ZWITTERION C29H34N4O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc(Oc5ccccc5)cc4 113884 CHEMBL307608 0 557.65 1.28 232.86 9 3 1 8 N 3.8 1.7 -2.97 -2.41 3 37 .16 11 4 1 557.0736 ACID C23H21N6O5S3 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\C[n+]3cccc4ccsc34)/c5csc(N)n5 113890 CHEMBL72282 0 472.58 -.31 124.25 6 2 0 11 N 2.95 10.48 1.51 -1 1 34 .34 9 3 0 472.2686 ZWITTERION C25H36N4O5 NCCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)C(=O)CCCCCc3ccccc3)C1=O)C(=O)O 113915 CHEMBL70608 0 537.6 -.67 269.65 13 3 2 9 N 3.83 1.7 -.45 -3.84 2 35 .16 14 4 1 537.0671 ACID C18H19N9O5S3 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\CSc3nnnn3C)/c4csc(N)n4 113919 CHEMBL70481 0 455.53 -2.4 200.74 9 3 0 7 N 3.45 1.7 -4.16 -3.61 1 30 .17 11 4 1 455.1171 ACID C17H23N6O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)C[N+](C)(C)C)/c3csc(N)n3 113922 CHEMBL69558 0 543.61 -1.93 148.58 8 3 1 10 N 2.95 10.55 -.14 -2.65 1 39 .23 12 3 1 543.2693 ZWITTERION C27H37N5O7 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCNC(=O)OCc4ccccc4 113923 CHEMBL306448 BMS-354326 0 512.64 .26 110.26 6 2 1 10 N 2.97 10.37 2.11 -.39 1 37 .34 9 2 0 512.2999 ZWITTERION C28H40N4O5 OC(=O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccc4 113955 CHEMBL72238 0 492.57 -1.18 110.26 6 2 0 5 N 2.94 10.55 .84 -1.66 2 36 .51 9 2 0 492.2373 ZWITTERION C27H32N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc5ccccc5c4 113956 CHEMBL419443 0 478.54 -1.21 110.26 6 2 0 4 N 2.94 10.55 .7 -1.8 2 35 .53 9 2 0 478.2216 ZWITTERION C26H30N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc5ccccc5c4 113971 CHEMBL70964 0 482.57 1.57 171.86 9 3 0 10 N 2.98 13.52 .76 -1.75 0 34 .18 12 5 1 482.2853 ZWITTERION C22H38N6O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCCN=C(N)N)C2=O)C(=O)O)C(C)C 113995 CHEMBL72532 0 548.67 .65 110.26 6 2 1 9 N 2.95 10.55 2.78 .28 2 40 .35 9 2 0 548.2999 ZWITTERION C31H40N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCc4cccc5ccccc45 114003 CHEMBL70665 0 466.57 -.66 119.49 7 2 0 7 N 2.95 10.24 1.14 -1.36 0 33 .48 10 2 0 466.2791 ZWITTERION C23H38N4O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCCNC3)C2=O)C(=O)O)C(C)C 114004 CHEMBL70666 0 454.56 -.32 133.47 7 2 0 10 N 2.98 10.59 1.44 -1.06 0 32 .34 10 3 0 454.2791 ZWITTERION C22H38N4O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCCCN)C2=O)C(=O)O)C(C)C 114049 CHEMBL303829 0 496.6 -.57 110.26 6 2 0 5 N 2.94 10.55 1.21 -1.29 1 36 .53 9 2 0 496.2686 ZWITTERION C27H36N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc5CCCCc5c4 114065 CHEMBL273331 0 480.6 -.27 119.49 7 2 0 8 N 2.98 10.64 1.53 -.97 0 34 .46 10 2 0 480.2948 ZWITTERION C24H40N4O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCC3CCNCC3)C2=O)C(=O)O)C(C)C 114092 CHEMBL306488 0 468.5 -1.52 123.4 6 2 0 4 N 2.94 10.55 .32 -2.18 2 34 .53 10 2 0 468.2009 ZWITTERION C24H28N4O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4oc5ccccc5c4 114097 CHEMBL302711 0 491.56 -3.05 167.59 7 3 0 5 N 2.94 10.55 -.33 -2.83 1 34 .37 11 3 1 491.1839 ZWITTERION C22H29N5O6S CC(=O)Nc1ccsc1C(=O)N2CCN(CC2)C(=O)N3[C@@H]([C@@H](CC4CCNCC4)C3=O)C(=O)O 114099 CHEMBL70155 0 423.51 -2.86 122.29 6 3 0 4 N 2.95 10.55 -.51 -3.02 0 30 .42 10 3 0 423.2482 ZWITTERION C20H33N5O5 CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCNCC3)C2=O)C(=O)O 114122 CHEMBL72520 0 560.68 .8 110.26 6 2 1 9 N 2.94 10.55 2.51 .01 2 41 .44 9 2 0 560.2999 ZWITTERION C32H40N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc(CCCc5ccccc5)cc4 114149 CHEMBL72708 0 562.7 1.11 110.26 6 2 1 10 N 2.95 10.55 3.29 .79 2 41 .33 9 2 0 562.3155 ZWITTERION C32H42N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCCc4cccc5ccccc45 114150 CHEMBL304359 0 548.67 .65 110.26 6 2 1 9 N 2.95 10.55 2.78 .28 2 40 .35 9 2 0 548.2999 ZWITTERION C31H40N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCc4ccc5ccccc5c4 114159 CHEMBL70703 0 546.66 .77 110.26 6 2 1 8 N 2.95 10.55 2.06 -.45 2 40 .47 9 2 0 546.2842 ZWITTERION C31H38N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc(CCCc5ccccc5)cc4 114160 CHEMBL69394 0 548.63 -.52 119.49 7 2 1 8 N 2.94 10.55 .84 -1.66 2 40 .43 10 2 0 548.2635 ZWITTERION C30H36N4O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc(OCc5ccccc5)cc4 114253 CHEMBL73944 0 268.35 1.08 66.48 3 1 0 7 N 1.35 1.35 0 19 .56 5 1 0 268.1787 NEUTRAL C14H24N2O3 CCCCCC(=O)N1C[C@H]([C@H](C)CNC(=O)C)C1=O 114288 CHEMBL70500 0 270.32 1.01 75.71 4 1 0 7 N .31 .31 0 19 .55 6 1 0 270.158 NEUTRAL C13H22N2O4 CCCCOC(=O)N1C[C@H]([C@H](C)CNC(=O)C)C1=O 114289 CHEMBL302084 0 325.44 3.76 63.68 4 0 0 12 N 4.31 4.31 0 23 .31 5 0 0 325.2253 NEUTRAL C18H31NO4 CCCCCC(=O)OC[C@@H](C)[C@H]1CN(C(=O)CCCCC)C1=O 114290 CHEMBL72901 0 303.35 2.48 63.68 4 0 0 7 N 2.33 2.33 1 22 .44 5 0 0 303.1471 NEUTRAL C17H21NO4 CCCC(=O)OC[C@@H](C)[C@H]1CN(C(=O)c2ccccc2)C1=O 114296 CHEMBL309009 0 382.41 1.24 151.45 7 1 0 4 N 2.41 .85 2.8 -.93 2 25 .62 8 1 0 382.0293 ACID C15H14N2O6S2 C[C@]1(CSc2oc3ccccc3n2)[C@@H](N4[C@@H](CC4=O)S1(=O)=O)C(=O)O 114305 CHEMBL424233 0 520.58 -.56 119.49 7 2 1 6 N 2.95 10.55 1.07 -1.44 2 38 .49 10 2 0 520.2322 ZWITTERION C28H32N4O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4cccc(Oc5ccccc5)c4 114309 CHEMBL71121 0 520.58 -.56 119.49 7 2 1 6 N 2.95 10.55 2.54 .04 2 38 .49 10 2 0 520.2322 ZWITTERION C28H32N4O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccccc4Oc5ccccc5 114322 CHEMBL305877 0 504.58 -.6 110.26 6 2 1 5 N 2.95 10.55 .55 -1.95 2 37 .53 9 2 0 504.2373 ZWITTERION C28H32N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccccc4c5ccccc5 114392 CHEMBL307276 0 412.29 -.6 172.51 9 4 0 7 N 1.77 -2.62 -8.14 1 28 .34 11 4 1 412.0672 ACID C16H17N2O9P OC(=O)C1=C(CC[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12)OP(=O)(O)O 114440 CHEMBL74178 0 510.63 .07 110.26 6 2 1 5 N 2.95 10.55 1.72 -.78 1 37 .54 9 2 0 510.2842 ZWITTERION C28H38N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc(cc4)C5CCCCC5 114441 CHEMBL74179 0 486.52 -2.32 128.72 8 2 0 5 N 2.94 10.55 -.41 -2.91 1 35 .44 11 2 1 486.2114 ZWITTERION C24H30N4O7 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc5OCOc5c4 114480 CHEMBL1013 Lorabid | LY-163892 | Loracarbef | Loracarbef hydrate 4 349.77 -2.48 112.73 5 3 0 4 N 3.11 6.87 -1.6 -4.84 1 24 .52 7 4 0 349.0829 ACID C16H16ClN3O4 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 114483 CHEMBL73215 0 504.58 -.6 110.26 6 2 1 5 N 2.95 10.55 1.09 -1.41 2 37 .53 9 2 0 504.2373 ZWITTERION C28H32N4O5 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc(cc4)c5ccccc5 114521 CHEMBL309576 0 509.55 -1.57 136.29 7 2 1 5 N 2.94 10.55 .67 -1.83 2 37 .47 11 2 1 509.2274 ZWITTERION C26H31N5O6 Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)C(=O)N4[C@@H]([C@@H](CC5CCNCC5)C4=O)C(=O)O 114559 CHEMBL70533 0 435.47 -4.33 139.35 7 3 0 4 N 2.94 10.55 -2.95 -5.45 0 31 .38 11 3 1 435.2118 ZWITTERION C20H29N5O6 OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)[C@@H]4CCC(=O)N4 114783 CHEMBL73121 0 425.46 -2.28 163.8 8 3 0 6 N 3.86 6.87 -2.16 -5.27 2 30 .34 9 4 0 425.1158 ACID C20H19N5O4S N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ncccn3)c4ccccc4 114786 CHEMBL72189 0 517.64 -.64 217.35 9 3 1 9 N 3.75 6.87 .24 -2.88 2 34 .28 9 4 0 517.0912 ACID C22H23N5O4S3 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3nnc(SCC4CC4)s3)c5ccccc5 114823 CHEMBL308160 0 491.61 -1.12 217.35 9 3 0 8 N 3.74 6.87 -.15 -3.27 2 32 .3 9 4 0 491.0756 ACID C20H21N5O4S3 CCSc1nnc(SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O)s1 114824 CHEMBL73843 0 445.52 -2.29 192.05 8 3 0 6 N 3.78 6.87 -1.22 -4.36 2 30 .41 9 4 0 445.0878 ACID C19H19N5O4S2 Cc1nnc(SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O)s1 114846 CHEMBL73886 0 477.58 -1.46 217.35 9 3 0 7 N 3.75 6.87 -.66 -3.78 2 31 .31 9 4 0 477.0599 ACID C19H19N5O4S3 CSc1nnc(SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O)s1 114849 CHEMBL72880 0 446.5 -2.75 218.07 9 4 0 6 N 3.76 6.87 -1.81 -4.79 2 30 .34 10 6 1 446.0831 ACID C18H18N6O4S2 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3nnc(N)s3)c4ccccc4 115024 CHEMBL74126 0 430.5 -2.02 179.16 7 3 0 6 N 3.85 6.87 -1.63 -4.74 2 29 .44 8 4 0 430.0769 ACID C19H18N4O4S2 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3nccs3)c4ccccc4 115095 CHEMBL72025 0 241.28 .81 63.68 4 0 0 6 N 1.25 1.25 0 17 .51 5 0 0 241.1314 NEUTRAL C12H19NO4 CCCC(=O)N1C[C@H]([C@H](C)COC(=O)C)C1=O 115101 CHEMBL72046 0 350.43 .66 163.08 8 1 0 4 N 2.3 3.54 1.82 -1.91 0 21 .72 7 1 0 350.0065 ACID C11H14N2O5S3 C[C@]1(CSC2=NCCS2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)O 115112 CHEMBL72888 0 229.29 2.29 37.38 2 0 0 6 N 2.61 2.61 0 16 .52 3 0 0 229.1478 NEUTRAL C12H20FNO2 CCCCCC(=O)N1C[C@H]([C@H](C)CF)C1=O 115113 CHEMBL423497 0 394.42 2.15 120.69 8 0 0 11 N 2.91 2.91 1 28 .32 10 0 0 394.1852 NEUTRAL C18H26N4O6 CCCCCC(=O)N1C[C@H]([C@H](C)Cn2nnc(C(=O)OC)c2C(=O)OC)C1=O 115127 CHEMBL309805 0 213.23 -.31 63.68 4 0 0 4 N .23 .23 0 15 .47 5 0 0 213.1001 NEUTRAL C10H15NO4 C[C@H](COC(=O)C)[C@H]1CN(C(=O)C)C1=O 115139 CHEMBL423309 0 346.38 -.72 156.13 8 1 0 4 N 2.39 1.51 1.17 -2.55 1 22 .55 9 1 0 346.0406 ACID C11H14N4O5S2 Cn1cnnc1SC[C@@]2(C)[C@@H](N3[C@@H](CC3=O)S2(=O)=O)C(=O)O 115140 CHEMBL308516 0 445.37 3.51 149.34 6 1 0 4 N 2.41 .37 7.06 3.33 2 24 .43 5 1 0 443.9272 ACID C15H13BrN2O3S3 C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]4[C@H](Br)C(=O)N4[C@H]1C(=O)O 115141 CHEMBL72883 0 427.48 -2.39 155.85 7 3 0 6 N 3.71 6.87 -1.91 -4.99 2 30 .43 9 4 0 427.1314 ACID C20H21N5O4S Cn1ccnc1SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O 115224 CHEMBL70269 0 429.31 2.95 134.23 6 1 0 4 N 2.41 .92 6.74 3.01 2 24 .45 6 1 0 427.95 ACID C15H13BrN2O4S2 C[C@@]1(CSc2oc3ccccc3n2)S[C@@H]4[C@H](Br)C(=O)N4[C@H]1C(=O)O 115225 CHEMBL302512 0 347.37 -.98 169.02 9 1 0 4 N 2.38 .62 .83 -2.9 1 22 .53 10 1 0 347.0358 ACID C10H13N5O5S2 Cn1nnnc1SC[C@@]2(C)[C@@H](N3[C@@H](CC3=O)S2(=O)=O)C(=O)O 115226 CHEMBL302241 0 345.39 -.2 143.24 7 1 0 4 N 2.35 5.08 1.48 -2.22 1 22 .59 8 1 0 345.0453 ACID C12H15N3O5S2 Cn1ccnc1SC[C@@]2(C)[C@@H](N3[C@@H](CC3=O)S2(=O)=O)C(=O)O 115246 CHEMBL423128 0 431.49 -2.55 192.05 8 3 0 6 N 3.77 6.87 -2.03 -5.16 2 29 .42 9 4 0 431.0722 ACID C18H17N5O4S2 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3nncs3)c4ccccc4 115249 CHEMBL311842 0 467.58 4.36 151.22 7 0 0 7 N 2.3 2.3 3 31 .37 6 0 0 467.0432 NEUTRAL C22H17N3O3S3 Cc1nnc(SC2=C(N3[C@@H](CC3=O)S2)C(=O)OC(c4ccccc4)c5ccccc5)s1 115260 CHEMBL72972 0 381.43 1.23 154.1 7 2 0 4 N 2.34 4.37 2.31 -1.41 2 25 .6 8 2 0 381.0453 ACID C15H15N3O5S2 C[C@]1(CSc2nc3ccccc3[nH]2)[C@@H](N4[C@@H](CC4=O)S1(=O)=O)C(=O)O 115270 CHEMBL310086 0 269.34 1.94 63.68 4 0 0 8 N 2.27 2.27 0 19 .5 5 0 0 269.1627 NEUTRAL C14H23NO4 CCCC(=O)OC[C@H](C)[C@H]1CN(C(=O)CCC)C1=O 115284 CHEMBL72439 0 431.49 -2.35 192.05 8 3 0 6 N 3.84 6.87 -1.15 -4.27 2 29 .42 9 4 0 431.0722 ACID C18H17N5O4S2 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3cnns3)c4ccccc4 115286 CHEMBL72456 0 451.52 3.48 140.81 8 0 0 7 N .65 .83 .83 3 31 .39 8 0 0 451.0773 NEUTRAL C21H17N5O3S2 Cn1nnnc1SC2=C(N3[C@@H](CC3=O)S2)C(=O)OC(c4ccccc4)c5ccccc5 115293 CHEMBL70997 0 259.28 -.93 123.37 6 3 0 3 N 3.41 1.98 -1.54 0 17 .56 6 3 0 259.0514 ACID C10H13NO5S C[C@H](O)[C@@H]1[C@H]2S\C(=C/CO)\[C@@H](N2C1=O)C(=O)O 115306 CHEMBL303913 0 241.28 .81 63.68 4 0 0 6 N 1.25 1.25 0 17 .51 5 0 0 241.1314 NEUTRAL C12H19NO4 CCCC(=O)N1C[C@H]([C@@H](C)COC(=O)C)C1=O 165391 CHEMBL317326 0 445.47 1.7 106.58 6 2 0 4 N 4.24 10.2 -1.05 -3.55 3 33 .59 8 2 0 445.1638 ZWITTERION C25H23N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C4=NCCN4C)c5oc6ccccc6c5c3 168542 CHEMBL318107 0 917.93 1.7 295.71 16 4 2 22 N 2.44 .99 -2.73 3 65 .05 20 4 1 917.2789 ACID C44H47N5O15S CC(=O)Oc1ccc(cc1OC(=O)C)C(=O)NCCCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5ccc(OC(=O)C)c(OC(=O)C)c5 168543 CHEMBL407629 0 1119.71 1117.1027 C44H43Cl4N5O19S COC(=O)Oc1cc(Cl)c(Cl)c(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5c(Cl)c(Cl)cc(OC(=O)OC)c5OC(=O)OC)c1OC(=O)OC 168544 CHEMBL269183 0 1139.72 1137.0796 C44H45Br2N5O19S COC(=O)Oc1cc(Br)cc(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cc(Br)cc(OC(=O)OC)c5OC(=O)OC)c1OC(=O)OC 168557 CHEMBL322159 0 923.9 2.51 304.51 16 5 2 18 N 2.44 2.63 -1.1 4 66 .05 20 5 1 923.232 ACID C45H41N5O15S CC(=O)Oc1cccc(C(=O)Nc2cc(NC(=O)c3cccc(OC(=O)C)c3OC(=O)C)cc(c2)C(=O)NC(C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c6ccccc6)c1OC(=O)C 168558 CHEMBL102255 0 876.88 2.49 275.84 16 3 2 21 N 2.44 1.29 -2.44 3 62 .06 19 3 1 876.2524 ACID C42H44N4O15S CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(=O)C)c2OC(=O)C)c3ccccc3OCC(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c1OC(=O)C 168563 CHEMBL412399 0 933.93 1.46 315.95 17 5 2 22 N 2.44 .11 -3.62 3 66 .04 21 5 1 933.2739 ACID C44H47N5O16S CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccc(O)cc4)C(=O)c5cccc(OC(=O)C)c5OC(=O)C)c1OC(=O)C 168598 CHEMBL262574 0 1024.06 1023.3208 C51H53N5O16S CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccc(OCC(=O)NC(C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)O)c5ccccc5)cc2)C(=O)c6cccc(OC(=O)C)c6OC(=O)C)c1OC(=O)C 168645 CHEMBL275576 0 1037.91 1037.2021 C47H39N7O19S COC(=O)Oc1cccc2C(=O)N(CC(=O)Nc3cc(NC(=O)CN4C(=O)Oc5c(OC(=O)OC)cccc5C4=O)cc(c3)C(=O)NC(C(=O)NC6C7SC(C)(C)C(N7C6=O)C(=O)O)c8ccccc8)C(=O)Oc12 168679 CHEMBL102224 0 923.81 5.02 305.39 18 3 3 14 N 2.44 .47 -3.26 4 66 .09 22 3 2 923.1592 ACID C43H33N5O17S COC(=O)Oc1cccc2C(=O)N(C(=O)Oc12)c3cc(cc(c3)C(=O)NC(C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c6ccccc6)N7C(=O)Oc8c(OC(=O)OC)cccc8C7=O 168719 CHEMBL103359 0 995.96 4.73 332.64 20 4 2 27 N 2.44 -.41 -4.13 3 70 .04 24 4 1 995.2742 ACID C45H49N5O19S COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cccc(OC(=O)OC)c5OC(=O)OC)c1OC(=O)OC 168764 CHEMBL405594 0 1081.97 1081.2284 C49H43N7O20S COC(=O)Oc1cccc2C(=O)N(CCC(=O)Nc3cc(NC(=O)CCN4C(=O)Oc5c(OC(=O)OC)cccc5C4=O)cc(c3)C(=O)NC(C(=O)NC6C7SC(C)(C)C(N7C6=O)C(=O)O)c8ccc(O)cc8)C(=O)Oc12 168815 CHEMBL320392 0 876.88 2.49 275.84 16 3 2 21 N 2.44 1.19 -2.53 3 62 .06 19 3 1 876.2524 ACID C42H44N4O15S CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(=O)C)c2OC(=O)C)c3ccc(OCC(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)cc3)c1OC(=O)C 168875 CHEMBL104382 0 254.28 1.46 53.33 3 0 0 1 Y 2.56 2.56 1 19 .71 4 0 0 254.1055 NEUTRAL C15H14N2O2 CC1(C)Oc2ccc(cc2C(=C1)N3CCC3=O)C#N 168914 CHEMBL322449 0 981.93 3.9 323.85 20 3 2 25 N 2.44 -.97 -4.7 3 69 .06 24 3 1 981.2586 ACID C44H47N5O19S COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cccc(OC(=O)OC)c5OC(=O)OC)c1OC(=O)OC 168915 CHEMBL103047 0 949.89 4.25 314.62 19 3 2 22 N 2.44 -.18 -3.91 3 67 .06 23 3 1 949.2324 ACID C43H43N5O18S COC(=O)Oc1cccc(C(=O)N(CCCCN2C(=O)Oc3c(OC(=O)OC)cccc3C2=O)CC(=O)NC(C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c6ccccc6)c1OC(=O)OC 168966 CHEMBL319399 0 889.88 1.06 295.71 16 4 2 20 N 2.44 -.1 -3.82 3 63 .07 20 4 1 889.2476 ACID C42H43N5O15S CC(=O)Oc1cccc(C(=O)NCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cccc(OC(=O)C)c5OC(=O)C)c1OC(=O)C 168979 CHEMBL105379 0 272.3 .88 73.56 4 1 0 1 N 13.18 1.6 1.6 1 20 .77 5 1 0 272.1161 NEUTRAL C15H16N2O3 CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCC3=O)C#N 169089 CHEMBL385490 0 1050.82 1049.1807 C44H45Cl2N5O19S COC(=O)Oc1cc(Cl)cc(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cc(Cl)cc(OC(=O)OC)c5OC(=O)OC)c1OC(=O)OC 169090 CHEMBL317237 0 917.93 1.33 286.93 16 3 2 21 N 2.44 .39 -3.33 3 65 .08 20 3 1 917.2789 ACID C44H47N5O15S CN(CCCN(CC(=O)NC(C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)O)c3ccccc3)C(=O)c4cccc(OC(=O)C)c4OC(=O)C)C(=O)c5cccc(OC(=O)C)c5OC(=O)C 169091 CHEMBL105578 0 917.93 1.7 295.71 16 4 2 22 N 2.44 .71 -3.02 3 65 .05 20 4 1 917.2789 ACID C44H47N5O15S CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cccc(OC(=O)C)c5OC(=O)C)c1OC(=O)C 169100 CHEMBL318330 0 949.89 4.15 314.62 19 3 2 21 N 2.44 -.18 -3.9 3 67 .08 23 3 1 949.2324 ACID C43H43N5O18S COC(=O)Oc1cccc(C(=O)N(CCCN2C(=O)Oc3c(OC(=O)OC)cccc3C2=O)C(C)C(=O)NC(C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c6ccccc6)c1OC(=O)OC 169140 CHEMBL217477 0 1065.97 1065.2334 C49H43N7O19S COC(=O)Oc1cccc2C(=O)N(CCC(=O)Nc3cc(NC(=O)CCN4C(=O)Oc5c(OC(=O)OC)cccc5C4=O)cc(c3)C(=O)NC(C(=O)NC6C7SC(C)(C)C(N7C6=O)C(=O)O)c8ccccc8)C(=O)Oc12 169498 CHEMBL322864 0 977.94 4.61 314.62 19 3 2 23 N 2.44 .52 -3.2 3 69 .07 23 3 1 977.2637 ACID C45H47N5O18S COC(=O)Oc1cccc(C(=O)N(CCCN2C(=O)Oc3c(OC(=O)OC)cccc3C2=O)C(C)CCC(=O)NC(C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c6ccccc6)c1OC(=O)OC 169533 CHEMBL384530 0 994.03 3.44 295.71 16 4 2 23 N 2.44 1.86 -1.86 4 71 .04 20 4 1 993.3102 ACID C50H51N5O15S CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)NC(C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)O)c5ccccc5)C(=O)c6cccc(OC(=O)C)c6OC(=O)C)c1OC(=O)C 169534 CHEMBL214088 0 994.03 3.06 286.93 16 3 2 22 N 2.44 1.55 -2.18 4 71 .06 20 3 1 993.3102 ACID C50H51N5O15S CN(CCCN(Cc1ccccc1C(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cccc(OC(=O)C)c5OC(=O)C)C(=O)c6cccc(OC(=O)C)c6OC(=O)C 171627 CHEMBL102771 0 692.85 1.22 207.61 8 4 1 11 N 13.3 7.23 7.23 2 48 .2 12 4 1 692.2451 NEUTRAL C34H40N6O6S2 CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)NCCNC(=O)[C@@H]4N5[C@H](SC4(C)C)[C@H](NC(=O)Cc6ccccc6)C5=O 171628 CHEMBL319892 0 724.89 1.45 225.63 10 5 1 14 N 13.6 5.87 7.28 7.27 2 50 .11 13 5 1 724.2713 NEUTRAL C35H44N6O7S2 COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N4[C@H](SC3(C)C)C(NC(=O)Cc5ccccc5)C4=O)C(C)(C)S2 172881 CHEMBL105253 FR-182024 0 448.54 1.28 191.33 8 2 0 6 N 1.89 .84 -2.91 2 29 .62 8 2 0 448.0334 ACID C18H16N4O4S3 Cc1nnc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4ccccc4)C3=O)C(=O)O)s1 173031 CHEMBL323354 Pivampicillin | Pivampicillin Pamoate | Pivampicillin Hydrochloride 0 463.55 1.78 153.33 8 2 0 9 N 12.16 6.81 3.88 3.8 1 32 .32 9 3 0 463.1777 NEUTRAL C22H29N3O6S CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@@H](N)c3ccccc3)C2=O 173228 CHEMBL421414 0 455.53 2.02 136.26 7 2 0 8 N 12.17 6.81 3.96 3.88 2 32 .35 8 3 0 455.1515 NEUTRAL C23H25N3O5S CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOc4ccccc4 173264 CHEMBL322900 0 544.6 .77 189.86 9 2 1 7 N 12.18 6.81 3.88 3.8 2 37 .37 11 3 1 544.1086 NEUTRAL C24H24N4O7S2 CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)c5ccccc5S4(=O)=O 173289 CHEMBL319185 0 460.5 -.38 164.41 8 2 0 7 N 12.17 6.81 2.56 2.48 1 32 .32 10 3 0 460.1417 NEUTRAL C21H24N4O6S CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)CCC4=O 173306 CHEMBL105628 0 496.54 1.75 156.57 8 2 0 7 N 12.18 6.81 3.94 3.86 2 35 .43 10 3 0 496.1417 NEUTRAL C24H24N4O6S CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)Oc5ccccc45 173307 CHEMBL320816 0 540.63 1.95 164.41 8 2 1 7 N 12.18 6.81 3.73 3.65 1 38 .23 10 3 0 540.2043 NEUTRAL C27H32N4O6S CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)CC(=C5CCCCC5)C4=O 173490 CHEMBL105853 0 474.53 .08 164.41 8 2 0 7 N 12.18 6.81 3.34 3.26 1 33 .32 10 3 0 474.1573 NEUTRAL C22H26N4O6S CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)CCCC4=O 174070 CHEMBL430895 0 508.55 1.07 164.41 8 2 1 7 N 12.18 6.81 3.84 3.76 2 36 .32 10 3 0 508.1417 NEUTRAL C25H24N4O6S CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)c5ccccc5C4=O 174341 CHEMBL322048 0 513.37 5.89 49.77 3 1 2 7 N 9.72 .52 6.41 6.4 3 30 .32 4 1 1 513.0801 NEUTRAL C25H24INO3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccc(I)cc3)C2=O)c4ccc(O)cc4 174968 CHEMBL104632 0 693.46 3.2 156.99 9 5 1 9 N 2.78 2.6 -1.12 3 42 .17 10 5 0 693.0871 ACID C30H29FINO9 O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(I)cc2)c3ccc(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3)c5ccc(F)cc5 175038 CHEMBL321697 0 483.34 5.9 40.54 2 1 1 6 N 9.72 6.58 6.58 3 28 .35 3 1 1 483.0695 NEUTRAL C24H22INO2 Oc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(I)cc4 175039 CHEMBL107053 0 517.33 5.01 60.77 3 2 2 6 N 9.72 4.91 4.9 3 30 .36 4 2 1 517.055 NEUTRAL C24H21FINO3 O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(I)cc4 175041 CHEMBL107134 0 517.33 5.01 60.77 3 2 2 6 N 9.72 5.1 5.09 3 30 .36 4 2 1 517.055 NEUTRAL C24H21FINO3 O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(I)cc2)c3ccc(O)cc3)c4ccc(F)cc4 175106 CHEMBL1138 Zetia | Ezetimibe | SCH-58235 4 409.43 4.63 60.77 3 2 0 6 N 9.72 3.96 3.96 3 30 .58 4 2 0 409.1489 NEUTRAL C24H21F2NO3 O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 176807 CHEMBL322202 0 544.6 -1.46 157.45 7 3 1 3 N 12.74 -.8 -.8 1 39 .39 13 3 1 544.2645 NEUTRAL C26H36N6O7 COc1ccc(C[C@@H]2N(C)C(=O)[C@H](C)NC(=O)C(C)NC(=O)[C@H]3[C@@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)cc1 177165 CHEMBL107809 0 599.58 3.06 145.99 9 4 1 10 N 12.57 3.25 3.25 3 43 .2 10 4 0 599.1967 NEUTRAL C31H31F2NO9 COC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](O)[C@@H](O)[C@@H]1O 177243 CHEMBL108514 0 571.57 2.7 139.92 8 5 1 9 N 12.8 1.74 1.74 3 41 .25 9 5 0 571.2018 NEUTRAL C30H31F2NO8 OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](O)[C@@H](O)[C@@H]1O 177244 CHEMBL325313 0 733.71 .96 219.06 13 8 3 12 N 12.67 1.18 1.18 3 52 .12 14 8 2 733.2546 NEUTRAL C36H41F2NO13 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 177246 CHEMBL385853 0 1070 1069.3391 C52H57F2NO21 CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](OC(=O)C)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1O[C@@H]6O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]6OC(=O)C 177301 CHEMBL323223 0 779.78 5.41 153.19 12 0 3 19 N 6.13 6.13 3 56 .09 13 0 2 779.2753 NEUTRAL C41H43F2NO12 CC(=C)O[C@@H]1[C@@H](COC(=O)C)O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](OC(=O)C)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](OC(=O)C)[C@H]1OC(=O)C 177302 CHEMBL108387 0 767.72 4.57 170.27 13 0 2 18 N 5.34 5.34 3 55 .13 14 0 1 767.2389 NEUTRAL C39H39F2NO13 COC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](OC(=O)C)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 177304 CHEMBL321017 ezetimibe-glucuronide 0 585.55 2.83 156.98 9 5 1 9 N 2.78 1.46 -2.25 3 42 .24 10 5 0 585.181 ACID C30H29F2NO9 O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3)c5ccc(F)cc5 177701 CHEMBL110869 0 C47H46BF3N4O10 Cc1cc(C)n(B(F)F)c1\C=C/2\C=CC(=N2)CCC(=O)NCC#Cc3ccc(cc3)N4[C@@H]([C@@H](CC[C@H](O)c5ccc(F)cc5)C4=O)c6ccc(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)cc6 177989 CHEMBL541466 0 625.62 2.75 211 11 5 2 9 N 2.78 1.41 -2.28 4 44 .17 12 5 1 625.153 ACID C30H28FN3O9S O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2cccc3nsnc23)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)cc4)c6ccc(F)cc6 179310 CHEMBL108597 0 332.74 2.03 89.87 4 3 0 3 N 8.22 1.6 1.54 2 23 .59 6 3 0 332.0564 NEUTRAL C16H13ClN2O4 Oc1ccccc1C2C(Cl)C(=O)N2NC(=O)c3ccccc3O 179339 CHEMBL108773 0 351.18 2.93 69.64 3 2 0 3 N 8.22 2.35 2.28 2 23 .66 5 2 0 350.0225 NEUTRAL C16H12Cl2N2O3 Oc1ccccc1C(=O)NN2C(C(Cl)C2=O)c3ccccc3Cl 179342 CHEMBL107778 0 361.74 2.16 115.46 5 2 0 4 N 8.22 1.78 1.72 2 25 .38 8 2 0 361.0465 NEUTRAL C16H12ClN3O5 Oc1ccccc1C(=O)NN2C(C(Cl)C2=O)c3ccc(cc3)[N+](=O)[O-] 179364 CHEMBL320756 0 382.8 2.94 89.87 4 3 0 3 N 8.22 2.79 2.71 3 27 .48 6 3 0 382.072 NEUTRAL C20H15ClN2O4 Oc1ccccc1C(=O)NN2C(C(Cl)C2=O)c3c(O)ccc4ccccc34 179483 CHEMBL324662 0 362.76 2.01 99.1 5 3 0 4 N 8.22 1.23 1.16 2 25 .57 7 3 0 362.0669 NEUTRAL C17H15ClN2O5 COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O 179522 CHEMBL109453 0 406.82 2.22 97.33 6 2 0 6 N 8.22 1.34 1.28 2 28 .56 8 2 0 406.0932 NEUTRAL C19H19ClN2O6 COc1cc(cc(OC)c1OC)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O 179523 CHEMBL320594 0 376.79 2.24 88.1 5 2 0 5 N 8.22 1.67 1.61 2 26 .62 7 2 0 376.0826 NEUTRAL C18H17ClN2O5 COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O 179524 CHEMBL109788 0 332.74 2.03 89.87 4 3 0 3 N 8.22 1.37 1.31 2 23 .59 6 3 0 332.0564 NEUTRAL C16H13ClN2O4 Oc1cccc(c1)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O 179604 CHEMBL108765 0 443.53 5.44 55.84 4 0 1 10 N .24 5.42 5.42 3 33 .31 5 0 1 443.2097 NEUTRAL C28H29NO4 COC(=O)Cc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 179630 CHEMBL324209 0 417.47 5.63 46.61 3 0 1 8 N 6.02 6.02 3 31 .35 4 0 1 417.174 NEUTRAL C26H24FNO3 COC(=O)c1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4 179633 CHEMBL421041 0 403.45 5.4 57.61 3 1 1 7 N 4.15 5.87 2.99 3 30 .54 4 1 1 403.1584 ACID C25H22FNO3 OC(=O)c1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4 179657 CHEMBL107930 0 431.5 5.66 46.61 3 0 1 9 N 5.66 5.66 3 32 .32 4 0 1 431.1897 NEUTRAL C27H26FNO3 COC(=O)Cc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4 179794 CHEMBL110943 0 332.74 2.03 89.87 4 3 0 3 N 8.22 1.34 1.28 2 23 .59 6 3 0 332.0564 NEUTRAL C16H13ClN2O4 Oc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O 179801 CHEMBL111138 0 351.18 2.93 69.64 3 2 0 3 N 8.22 2.59 2.53 2 23 .66 5 2 0 350.0225 NEUTRAL C16H12Cl2N2O3 Oc1ccccc1C(=O)NN2C(C(Cl)C2=O)c3cccc(Cl)c3 179865 CHEMBL419747 0 346.77 2.25 78.87 4 2 0 4 N 8.22 2.08 2.01 2 24 .66 6 2 0 346.072 NEUTRAL C17H15ClN2O4 COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O 180219 CHEMBL109254 0 384.39 -1.3 171.85 9 3 0 6 N 2.98 13.39 -2.29 -4.79 0 27 .22 12 5 1 384.1757 ZWITTERION C15H24N6O6 COC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O 180225 CHEMBL322721 0 472.59 5.92 40.62 2 0 1 10 N 6.12 6.12 3 35 .34 4 0 1 472.2526 NEUTRAL C30H33FN2O2 CCN(CC)C(=O)Cc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4 180228 CHEMBL1146 Cephamandole | Cefamandole | Compound 83405 | Cefamandole Sodium 0 462.5 .01 201.13 10 3 0 7 N 2.62 .67 -.04 -3.76 2 31 .37 11 3 1 462.078 ACID C18H18N6O5S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O 180242 CHEMBL321622 0 426.47 -.37 171.86 9 3 0 7 N 2.96 13.39 -1.02 -3.52 0 30 .21 12 5 1 426.2227 ZWITTERION C18H30N6O6 CC(C)(C)OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O 180243 CHEMBL109888 0 430.48 1.53 162.03 6 4 0 9 N 2.32 13.39 .83 -1.67 2 30 .2 9 5 0 430.1311 ZWITTERION C20H22N4O5S NC(=N)NCCC[C@@H]1[C@H](N(C1=O)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)O 180246 CHEMBL326480 0 410.47 -.4 162.62 8 3 0 6 N 2.95 13.39 -1.39 -3.89 0 29 .23 11 5 1 410.2278 ZWITTERION C18H30N6O5 CC(C)(C)C(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O 180247 CHEMBL109947 0 425.48 -1.04 165.86 8 3 0 7 N 2.95 13.39 -.63 -3.13 0 30 .2 12 5 1 425.2387 ZWITTERION C18H31N7O5 CCN(CC)C(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O 180290 CHEMBL422426 L-695256 0 469.49 1.34 106.55 5 1 0 5 N 3.85 -4.95 -4.35 3 35 .45 8 1 0 469.1638 ACID C27H23N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4C(=O)c5cc(C[n+]6ccn(C)c6)ccc5c4c3 180306 CHEMBL322538 0 474.51 .61 169.36 7 4 0 10 N 2.97 13.39 -1.11 -3.61 1 34 .17 12 5 1 474.2227 ZWITTERION C22H30N6O6 NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)C(=O)OCCc3ccccc3)C1=O)C(=O)O 180331 CHEMBL109998 0 455.54 5.87 55.84 4 0 1 10 N .2 6.08 6.08 3 34 .22 5 0 1 455.2097 NEUTRAL C29H29NO4 COC(=O)\C=C\c1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 180363 CHEMBL109714 0 245.3 .09 103.14 5 2 0 2 N 2.44 3.15 -.57 0 16 .67 5 2 0 245.0722 ACID C10H15NO4S C[C@@H](O)[C@@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O 180522 CHEMBL110745 0 457.56 5.9 55.84 4 0 1 11 N .3 5.93 5.93 3 34 .27 5 0 1 457.2253 NEUTRAL C29H31NO4 COC(=O)CCc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 180546 CHEMBL109701 0 487.59 6.04 65.07 5 0 1 11 N .29 6.37 6.37 3 36 .24 6 0 1 487.2359 NEUTRAL C30H33NO5 COC(=O)C(C)(C)Oc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 180550 CHEMBL322798 0 417.47 5.44 57.61 3 1 1 8 N 4.27 5.1 2.06 3 31 .5 4 1 1 417.174 ACID C26H24FNO3 OC(=O)Cc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4 180567 CHEMBL108533 0 486.62 6.37 40.62 2 0 1 11 N 6.24 6.24 3 36 .3 4 0 1 486.2683 NEUTRAL C31H35FN2O2 CCN(CC)C(=O)CCc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4 180570 CHEMBL107596 0 473.56 5.81 76.07 5 1 1 10 N 3.24 .3 5.42 1.82 3 35 .38 6 1 1 473.2202 ACID C29H31NO5 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC(C)(C)C(=O)O)cc4 180600 CHEMBL109919 0 431.5 5.89 57.61 3 1 1 9 N 4.64 4.86 2.14 3 32 .43 4 1 1 431.1897 ACID C27H26FNO3 OC(=O)CCc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4 180602 CHEMBL110200 0 445.53 6.12 46.61 3 0 1 10 N 6.17 6.17 3 33 .28 4 0 1 445.2053 NEUTRAL C28H28FNO3 COC(=O)CCc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4 180603 CHEMBL323058 0 431.5 5.58 46.61 3 0 1 8 N 6.75 6.75 2 32 .31 4 0 1 431.1897 NEUTRAL C27H26FNO3 COC(=O)\C=C/1\CC=C(C=C1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4 180604 CHEMBL109506 0 443.53 5.36 55.84 4 0 1 9 N .6 6.5 6.5 2 33 .3 5 0 1 443.2097 NEUTRAL C28H29NO4 COC(=O)\C=C/1\CC=C(C=C1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 180653 CHEMBL443539 0 324.36 .26 164.82 5 4 0 7 N 2.66 13.39 -.84 -3.34 1 22 .19 8 5 0 324.0892 ZWITTERION C13H16N4O4S NC(=N)NCCC[C@@H]1[C@H](N(C(=O)c2cccs2)C1=O)C(=O)O 180654 CHEMBL320529 0 347.37 .22 148.61 5 5 0 8 N 2.74 13.39 -1.24 -3.74 1 25 .2 9 6 1 347.1594 ZWITTERION C16H21N5O4 NC(=N)NCCC[C@@H]1[C@H](N(C(=O)NCc2ccccc2)C1=O)C(=O)O 180655 CHEMBL320744 0 333.34 .21 148.61 5 5 0 7 N 2.86 13.39 -1.43 -3.93 1 24 .21 9 6 1 333.1437 ZWITTERION C15H19N5O4 NC(=N)NCCC[C@@H]1[C@H](N(C(=O)Nc2ccccc2)C1=O)C(=O)O 180697 CHEMBL447534 0 541.64 1.01 164.23 7 3 1 10 N 2.97 14.2 -.48 -2.99 1 39 .17 12 4 1 541.3013 ZWITTERION C27H39N7O5 NC(=N)N1CCCC(C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccn4)C2=O)C(=O)O)C1 180710 CHEMBL109504 0 546.7 2.83 151.34 6 3 1 10 N 2.97 14.2 2.01 -.5 0 39 .17 11 4 1 546.353 ZWITTERION C28H46N6O5 NC(=N)N1CCCC(C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)CCCCCC4CCCCC4)C2=O)C(=O)O)C1 180711 CHEMBL111630 0 544.6 .97 169.8 8 3 1 10 N 2.98 14.2 .08 -2.42 1 39 .17 13 4 1 544.2645 ZWITTERION C26H36N6O7 NC(=N)N1CCCC(C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)OCCCOc4ccccc4)C2=O)C(=O)O)C1 180762 CHEMBL113591 0 555.67 1.65 154.57 6 3 1 9 N 2.97 14.2 1.56 -.94 1 40 .18 12 4 1 555.3169 ZWITTERION C28H41N7O5 CN(CCCCc1ccccc1)C(=O)N2CCN(CC2)C(=O)N3[C@@H]([C@@H](CC4CCCN(C4)C(=N)N)C3=O)C(=O)O 180778 CHEMBL109733 0 480.56 .78 160.57 7 3 0 8 N 2.97 14.13 -.55 -3.05 0 34 .26 12 4 1 480.2696 ZWITTERION C22H36N6O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CN(C3)C(=N)N)C2=O)C(=O)O)C(C)C 180794 CHEMBL326209 0 500.59 1.58 160.13 6 4 1 12 N 2.96 13.39 .02 -2.49 1 36 .15 11 5 1 500.2747 ZWITTERION C25H36N6O5 NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)C(=O)CCCCCc3ccccc3)C1=O)C(=O)O 180800 CHEMBL324621 0 508.61 1.68 160.57 7 3 1 8 N 2.98 14.2 .45 -2.05 0 36 .26 12 4 1 508.3009 ZWITTERION C24H40N6O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCCN(C3)C(=N)N)C2=O)C(=O)O)C(C)C 180803 CHEMBL111173 0 541.64 1.44 163.37 6 4 1 9 N 2.97 14.2 .55 -1.95 1 39 .16 12 5 1 541.3013 ZWITTERION C27H39N7O5 NC(=N)N1CCCC(C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)NCCCCc4ccccc4)C2=O)C(=O)O)C1 180851 CHEMBL440515 0 540.65 2.15 151.34 6 3 1 10 N 2.97 14.2 1.03 -1.47 1 39 .18 11 4 1 540.306 ZWITTERION C28H40N6O5 NC(=N)N1CCCC(C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccc4)C2=O)C(=O)O)C1 180862 CHEMBL109882 0 424.49 -.36 162.62 8 3 0 7 N 2.95 13.39 -.88 -3.38 0 30 .22 11 5 1 424.2434 ZWITTERION C19H32N6O5 CC(C)(C)CC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O 180886 CHEMBL107493 0 493.6 .34 154.87 8 2 0 7 N 13.39 -.68 -2.68 0 35 .22 12 4 1 493.3013 BASE C23H39N7O5 CC(C)(C)OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)N3CCCCC3 180921 CHEMBL110061 0 439.51 -.79 163.66 8 3 0 7 N 13.39 -1.34 -3.34 0 31 .2 12 5 1 439.2543 BASE C19H33N7O5 CNC(=O)[C@@H]1[C@@H](CCCN=C(N)N)C(=O)N1C(=O)N2CCN(CC2)C(=O)OC(C)(C)C 180953 CHEMBL322526 0 425.48 -.99 177.65 8 3 0 7 N 13.39 -1.69 -3.69 0 30 .2 12 6 2 425.2387 BASE C18H31N7O5 CC(C)(C)OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)N 181054 CHEMBL325758 0 201.24 .35 82.91 4 1 0 1 N 2.44 3.22 -.5 0 13 .62 4 1 0 201.046 ACID C8H11NO3S CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O 181055 CHEMBL326872 0 245.3 .09 103.14 5 2 0 2 N 2.44 3.15 -.57 0 16 .67 5 2 0 245.0722 ACID C10H15NO4S C[C@@H](O)[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O 181145 CHEMBL432835 0 494.58 1.23 160.57 7 3 0 8 N 2.98 14.13 -.08 -2.58 0 35 .26 12 4 1 494.2853 ZWITTERION C23H38N6O6 CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCN(C3)C(=N)N)C2=O)C(=O)O)C(C)C 181434 CHEMBL111270 0 318.33 .3 136.58 5 4 0 7 N 2.88 13.39 -.93 -3.43 1 23 .19 8 5 0 318.1328 ZWITTERION C15H18N4O4 NC(=N)NCCC[C@@H]1[C@H](N(C(=O)c2ccccc2)C1=O)C(=O)O 181435 CHEMBL111250 0 394.42 1.82 136.58 5 4 0 8 N 2.81 13.39 1 -1.5 2 29 .18 8 5 0 394.1641 ZWITTERION C21H22N4O4 NC(=N)NCCC[C@@H]1[C@H](N(C(=O)c2ccc(cc2)c3ccccc3)C1=O)C(=O)O 181481 CHEMBL111141 0 339.39 .49 148.61 5 5 0 7 N 2.83 13.39 -.91 -3.41 0 24 .2 9 6 1 339.1907 ZWITTERION C15H25N5O4 NC(=N)NCCC[C@@H]1[C@H](N(C(=O)NC2CCCCC2)C1=O)C(=O)O 181495 CHEMBL109602 0 466.51 -.57 185.58 7 4 0 8 N 2.96 13.39 -1.23 -3.73 1 32 .17 12 5 1 466.1635 ZWITTERION C19H26N6O6S NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)S(=O)(=O)c3ccccc3)C1=O)C(=O)O 181521 CHEMBL111548 0 430.46 -.28 160.13 6 4 0 7 N 2.97 13.39 -2.07 -4.57 1 31 .2 11 5 1 430.1965 ZWITTERION C20H26N6O5 NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)C(=O)c3ccccc3)C1=O)C(=O)O 184671 CHEMBL324559 0 377.46 .73 127.03 6 2 0 6 N 12.83 4.93 3.91 3.91 1 26 .56 7 3 0 377.1409 NEUTRAL C18H23N3O4S COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](N)C3=O 185169 CHEMBL445369 0 549.61 2.45 134.26 7 3 1 13 N 13.3 4.34 4.34 2 40 .26 10 3 0 549.2475 NEUTRAL C30H35N3O7 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2N3[C@@H](CC3=O)O/C/2=C\CO)C(=O)OCc4ccccc4 185170 CHEMBL324592 0 360.36 .09 105.17 6 2 0 7 N 13.34 1 1 1 26 .53 8 2 0 360.1321 NEUTRAL C18H20N2O6 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2N3[C@@H](CC3=O)O/C/2=C\CO 189114 CHEMBL116041 0 475.49 1.74 130.25 6 2 0 8 N 10.76 2.53 2.53 2 33 .56 9 2 0 475.1213 NEUTRAL C22H22FN3O6S Fc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]3[C@H]4N(CCS4(=O)=O)C3=O)c1 189116 CHEMBL115822 0 471.53 1.6 130.25 6 2 0 8 N 11.04 2.83 2.83 2 33 .56 9 2 0 471.1464 NEUTRAL C23H25N3O6S O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H]3N(CCCS3(=O)=O)C2=O)OCc4ccccc4 189128 CHEMBL113706 0 463.53 1.2 158.49 6 2 0 8 N 10.76 2.36 2.36 2 31 .56 9 2 0 463.0872 NEUTRAL C20H21N3O6S2 O=C(N[C@@H](Cc1cccs1)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)OCc4ccccc4 189143 CHEMBL323638 0 507.56 2.44 130.25 6 2 1 8 N 10.81 3.71 3.7 3 36 .45 9 2 0 507.1464 NEUTRAL C26H25N3O6S O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]3[C@H]4N(CCS4(=O)=O)C3=O)OCc5ccccc5 189578 CHEMBL115734 0 409.44 1.81 96.97 5 2 0 8 N 11.04 3.48 3.48 2 30 .65 8 2 0 409.1638 NEUTRAL C22H23N3O5 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H]3OCCN3C2=O)OCc4ccccc4 189588 CHEMBL326093 0 457.5 1.54 130.25 6 2 0 8 N 11.02 2.52 2.52 2 32 .58 9 2 0 457.1308 NEUTRAL C22H23N3O6S O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)OCc4ccccc4 129450 CHEMBL79657 0 483.52 1.03 179.33 8 3 0 6 N 8.5 2.16 -3.02 -2.46 2 34 .24 11 4 1 483.1451 NEUTRAL C22H23N6O5S CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)[n+]3cccc4CCCc34)\c5csc(N)n5 129466 CHEMBL81062 0 394.42 1.21 106.94 5 3 0 5 N 4.38 -1.35 -4.27 2 29 .66 7 3 0 394.1529 ACID C22H22N2O5 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc4ccccc4c3 129467 CHEMBL310002 0 385.41 1.59 104.14 6 2 0 5 N 4.35 -1.86 -4.81 1 28 .75 7 2 0 385.1525 ACID C21H23NO6 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3cccc4C(=O)CCCc34 129506 CHEMBL312237 0 470.5 -.4 182.16 8 2 0 6 N 8.5 2.16 -3.05 -2.48 2 33 .25 11 3 1 470.1372 NEUTRAL C21H22N6O5S CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3ccc(C)c(C)c3)\c4csc(N)n4 129681 CHEMBL83503 0 506.51 -1.13 230.86 11 3 2 7 N 3.4 1.71 -2.06 -5.68 2 34 .23 13 4 1 506.0678 ACID C19H18N6O7S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)c3cccnc3)/c4csc(N)n4 129712 CHEMBL311319 0 469.49 -1.07 217.96 10 3 0 7 N 3.57 1.71 -2.35 -5.87 1 31 .25 12 4 1 469.0726 ACID C17H19N5O7S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)C3CC3)/c4csc(N)n4 129714 CHEMBL79779 0 524.53 -1.1 243.99 11 3 2 7 N 3.4 1.71 -1.79 -5.39 2 35 .22 14 4 1 524.0784 ACID C19H20N6O8S2 CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)c3c(C)onc3C)/c4csc(N)n4 129906 CHEMBL310799 0 369.43 2.15 103.14 5 2 0 4 N 4.25 .68 -2.34 2 26 .8 5 2 0 369.1035 ACID C20H19NO4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3ccc4ccccc4c3 129930 CHEMBL310058 0 465.52 3 132.38 6 2 0 6 N 4.34 -1.79 -4.74 2 33 .5 7 2 0 465.1246 ACID C25H23NO6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3cccc4C(=O)\C(=C\c5cccs5)\Cc34 129946 CHEMBL81620 0 383.46 2.15 103.14 5 2 0 5 N 4.3 .89 -2.09 2 27 .77 5 2 0 383.1191 ACID C21H21NO4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCc3ccc4ccccc4c3 129991 CHEMBL81162 0 367.4 1.98 87.07 5 2 0 5 N 4.35 -.38 -3.32 2 27 .79 6 2 0 367.142 ACID C21H21NO5 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4ccccc4c3 129992 CHEMBL79476 0 397.49 2.48 103.14 5 2 0 6 N 4.32 1.34 -1.63 2 28 .73 5 2 0 397.1348 ACID C22H23NO4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCCc3ccc4ccccc4c3 130015 CHEMBL79270 0 466.53 2.54 132.08 6 2 0 7 N 4.33 .68 -4.44 -3.84 3 33 .41 8 2 0 466.1437 ACID C24H24N3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4nc(C[n+]5ccccc5)sc4c3 130057 CHEMBL78590 0 403.45 1.29 129.44 7 2 0 5 N 4.35 -.71 -3.64 1 28 .56 7 2 0 403.109 ACID C20H21NO6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4C(=O)CCOc4c3 130085 CHEMBL81178 0 404.5 1.98 144.27 6 2 0 5 N 4.35 1.44 -.78 -3.72 2 27 .58 6 2 0 404.0864 ACID C19H20N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4nc(C)sc4c3 130094 CHEMBL310628 0 357.4 2.13 87.07 5 2 0 5 N 4.36 -.58 -3.51 1 26 .79 6 2 0 357.1576 ACID C20H23NO5 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4CCCc4c3 130143 CHEMBL79391 0 410.42 .98 130.16 6 3 0 6 N 4.35 -1.8 -4.74 2 30 .61 8 4 0 410.1478 ACID C22H22N2O6 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4cc(ccc4c3)C(=O)N 130159 CHEMBL309861 0 387.45 1.7 120.21 6 2 0 5 N 4.36 -1.07 -4 1 27 .59 6 2 0 387.114 ACID C20H21NO5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4C(=O)CCc4c3 130160 CHEMBL82314 0 384.45 2.36 116.03 6 2 0 5 N 4.37 2.85 -.36 -3.28 2 27 .6 6 2 0 384.1144 ACID C20H20N2O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4ccccc4n3 130178 CHEMBL84447 0 402.46 .83 123.45 6 2 0 5 N 4.36 -2.66 -5.58 1 28 .56 7 2 0 402.1249 ACID C20H22N2O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4N(C)C(=O)Cc4c3 130301 CHEMBL81693 0 383.46 2.54 103.14 5 2 0 5 N 4.37 .36 -2.57 2 27 .61 5 2 0 383.1191 ACID C21H21NO4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4ccccc4c3 130341 CHEMBL81827 0 440.51 1.43 132.24 6 3 0 7 N 4.3 .15 -2.83 2 31 .44 7 3 0 440.1406 ACID C23H24N2O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCCNC(=O)c3ccc4ccccc4c3 130406 CHEMBL81674 0 385.37 .63 113.37 7 2 0 5 N 4.35 -2.06 -5 1 28 .72 8 2 0 385.1162 ACID C20H19NO7 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4OC=CC(=O)c4c3 130775 CHEMBL312199 0 371.38 1.14 104.14 6 2 0 5 N 4.35 -2.04 -4.98 1 27 .75 7 2 0 371.1369 ACID C20H21NO6 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3cccc4C(=O)CCc34 130816 CHEMBL311096 0 394.44 2.03 126.93 6 2 0 4 N 4.19 .27 -2.8 2 28 .76 6 2 0 394.0987 ACID C21H18N2O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3ccc(C#N)c4ccccc34 130818 CHEMBL83534 0 369.43 2.15 103.14 5 2 0 4 N 4.25 .68 -2.34 2 26 .8 5 2 0 369.1035 ACID C20H19NO4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3cccc4ccccc34 130829 CHEMBL83365 0 462.52 3 95.88 5 2 0 7 N 4.36 -3.97 -3.37 3 34 .42 8 2 0 462.2029 ACID C26H28N3O5 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4cc(Cn5cc[n+](C)c5)ccc4c3 130846 CHEMBL79590 0 442.46 -2.37 116.61 8 2 0 7 N 4.35 7.73 -2.66 -5.26 1 32 .45 9 2 0 442.174 ACID C23H26N2O7 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4OC=C(CN(C)C)C(=O)c4c3 133675 CHEMBL421718 0 479.5 1.24 141.72 9 0 0 10 N -.45 -.45 1 33 .36 10 0 0 479.125 NEUTRAL C22H25NO9S CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)Cc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 133679 CHEMBL84159 0 451.49 1.16 124.66 8 0 0 9 N .69 .69 1 31 .41 9 0 0 451.1301 NEUTRAL C21H25NO8S CC(=O)OCC1=C(N2[C@@H]([C@@H](OCc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 133710 CHEMBL406129 0 465.47 1.21 141.72 9 0 0 9 N .64 .64 1 32 .39 10 0 0 465.1094 NEUTRAL C21H23NO9S CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)c3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 133774 CHEMBL84061 0 328.38 -.11 124.22 7 1 0 6 N 4.89 1.08 1.08 0 22 .53 7 2 0 328.1093 NEUTRAL C14H20N2O5S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)OC(C)(C)C 133821 CHEMBL85914 0 371.41 .56 124.51 8 0 0 8 N 1.61 1.61 0 25 .45 8 0 0 371.1039 NEUTRAL C16H21NO7S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OC(=O)C)C2=O)C(=O)OC(C)(C)C 133824 CHEMBL314258 0 329.37 .18 118.44 7 1 0 6 N 11.74 1.43 1.43 0 22 .55 7 1 0 329.0933 NEUTRAL C14H19NO6S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](O)C2=O)C(=O)OC(C)(C)C 133929 CHEMBL314873 0 418.42 -.46 153.76 9 1 0 8 N 11.82 -.94 -.94 0 28 .41 11 1 1 418.1046 NEUTRAL C16H22N2O9S CNC(=O)O[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 133938 CHEMBL309197 0 437.46 1.34 124.66 8 0 0 8 N .26 .26 1 30 .44 9 0 0 437.1144 NEUTRAL C20H23NO8S CC(=O)OCC1=C(N2[C@@H]([C@@H](Oc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 133960 CHEMBL84442 0 403.45 .3 124.66 8 0 0 8 N -.09 -.09 0 27 .42 9 0 0 403.1301 NEUTRAL C17H25NO8S CC(C)O[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 133996 CHEMBL86149 0 405.46 2.35 107.44 7 0 0 8 N 3 3 1 28 .48 7 0 0 405.1246 NEUTRAL C20H23NO6S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](Oc3ccccc3)C2=O)C(=O)OC(C)(C)C 134063 CHEMBL309699 0 463.5 2.06 133.73 9 0 0 11 N 3.17 3.17 1 32 .36 9 0 0 463.1301 NEUTRAL C22H25NO8S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OC(=O)COc3ccccc3)C2=O)C(=O)OC(C)(C)C 134096 CHEMBL83814 0 417.43 .21 141.72 9 0 0 9 N -.63 -.63 0 28 .38 10 0 0 417.1094 NEUTRAL C17H23NO9S CCC(=O)O[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134197 CHEMBL84203 0 386.42 .56 136.54 8 1 0 8 N 9.93 1.14 1.14 0 26 .47 9 1 0 386.1148 NEUTRAL C16H22N2O7S COC(=O)N[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134198 CHEMBL315980 0 356.39 -.17 127.31 7 1 0 7 N 13.64 -.27 -.27 0 24 .38 8 1 0 356.1042 NEUTRAL C15H20N2O6S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](NC=O)C2=O)C(=O)OC(C)(C)C 134205 CHEMBL85874 0 357.38 .48 124.51 8 0 0 8 N 1.4 1.4 0 24 .35 8 0 0 357.0882 NEUTRAL C15H19NO7S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OC=O)C2=O)C(=O)OC(C)(C)C 134207 CHEMBL84839 0 361.37 -.63 124.66 8 0 0 7 N -1.37 -1.37 0 24 .43 9 0 0 361.0831 NEUTRAL C14H19NO8S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)C 134215 CHEMBL316440 0 290.36 -2.93 154.45 7 3 0 5 N 3.83 8.95 -1.55 -4.06 0 18 .46 6 4 0 290.0395 ZWITTERION C10H14N2O4S2 CC(O)[C@@H]1C2SC(=C(N2C1=O)C(=O)O)SCCN 134231 CHEMBL312876 0 399.5 2.36 107.44 7 0 0 10 N 3.68 3.68 0 27 .41 7 0 0 399.1716 NEUTRAL C19H29NO6S CCC(CC)O[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134233 CHEMBL420595 0 357.42 .94 107.44 7 0 0 8 N 2.3 2.3 0 24 .47 7 0 0 357.1246 NEUTRAL C16H23NO6S CCO[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134249 CHEMBL83679 0 468.53 -.66 248.05 11 3 1 7 N 2.62 3.73 .12 -3.59 2 30 .34 12 4 1 468.0457 ACID C15H16N8O4S3 Cn1nnnc1SCC2=C(N3C(SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 134266 CHEMBL312388 0 452.54 1.56 155.54 7 1 0 9 N 13.01 2.13 2.13 1 30 .44 8 1 0 452.1076 NEUTRAL C20H24N2O6S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(C)(C)C 134269 CHEMBL312377 0 355.45 2.21 98.21 6 0 0 8 N 2.93 2.93 0 24 .49 6 0 0 355.1453 NEUTRAL C17H25NO5S CCC[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134303 CHEMBL311410 0 369.48 2.66 98.21 6 0 0 9 N 3.44 3.44 0 25 .46 6 0 0 369.161 NEUTRAL C18H27NO5S CCCC[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134346 CHEMBL310574 0 417.47 .82 124.66 8 0 0 9 N .42 .42 0 28 .4 9 0 0 417.1457 NEUTRAL C18H27NO8S CCC(C)O[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134381 CHEMBL83687 0 389.42 -.08 124.66 8 0 0 8 N -.45 -.45 0 26 .42 9 0 0 389.1144 NEUTRAL C16H23NO8S CCO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134399 CHEMBL84164 0 484.54 .55 172.77 8 1 0 9 N 12.42 -.62 -.62 1 32 .39 10 1 0 484.0974 NEUTRAL C20H24N2O8S2 CC(=O)OCC1=C(N2[C@@H]([C@@H](NC(=O)Cc3cccs3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134411 CHEMBL84768 0 403.4 -.46 141.72 9 0 0 8 N -1.14 -1.14 0 27 .39 10 0 0 403.0937 NEUTRAL C16H21NO9S CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)C)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134413 CHEMBL81902 0 375.39 -.43 124.66 8 0 0 7 N -.96 -.96 0 25 .43 9 0 0 375.0988 NEUTRAL C15H21NO8S CO[C@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134414 CHEMBL82320 0 465.52 1.48 124.66 8 0 0 10 N .2 .2 1 32 .38 9 0 0 465.1457 NEUTRAL C22H27NO8S CC(=O)OCC1=C(N2[C@@H]([C@@H](OCCc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134420 CHEMBL420409 0 417.47 .9 124.66 8 0 0 10 N .57 .57 0 28 .29 9 0 0 417.1457 NEUTRAL C18H27NO8S CCCCO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134451 CHEMBL310215 0 363.36 .1 115.43 7 0 0 6 N -1.05 -1.05 0 24 .49 8 0 0 363.0788 NEUTRAL C14H18FNO7S CC(=O)OCC1=C(N2[C@@H]([C@@H](F)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134465 CHEMBL82109 0 341.42 1.75 98.21 6 0 0 7 N 2.43 2.43 0 23 .52 6 0 0 341.1297 NEUTRAL C16H23NO5S CC[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134467 CHEMBL82973 0 433.47 2.22 124.51 8 0 0 9 N 3.48 3.48 1 30 .43 8 0 0 433.1195 NEUTRAL C21H23NO7S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OC(=O)c3ccccc3)C2=O)C(=O)OC(C)(C)C 134487 CHEMBL314279 0 484.54 .55 172.77 8 1 0 9 N 12.42 -.62 -.62 1 32 .39 10 1 0 484.0974 NEUTRAL C20H24N2O8S2 CC(=O)OCC1=C(N2[C@@H]([C@H](NC(=O)Cc3cccs3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134488 CHEMBL85275 0 331.36 1.12 98.21 6 0 0 6 N 1.7 1.7 0 22 .53 6 0 0 331.089 NEUTRAL C14H18FNO5S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](F)C2=O)C(=O)OC(C)(C)C 134496 CHEMBL86168 0 447.5 2.26 124.51 8 0 0 10 N 2.3 2.3 1 31 .4 8 0 0 447.1352 NEUTRAL C22H25NO7S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OC(=O)Cc3ccccc3)C2=O)C(=O)OC(C)(C)C 134509 CHEMBL315737 0 456.39 -.02 144.53 8 1 0 8 N 8.11 -.33 -.41 0 30 .4 10 1 0 456.0814 NEUTRAL C16H19F3N2O8S CC(=O)OCC1=C(N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134510 CHEMBL313299 0 388.39 -1.18 144.53 8 1 0 7 N 13.06 -3.02 -3.02 0 26 .33 10 1 0 388.094 NEUTRAL C15H20N2O8S CC(=O)OCC1=C(N2[C@@H]([C@@H](NC=O)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134528 CHEMBL420960 0 371.45 1.32 107.44 7 0 0 8 N 2.66 2.66 0 25 .47 7 0 0 371.1403 NEUTRAL C17H25NO6S CC(C)O[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134529 CHEMBL82774 0 456.39 -.02 144.53 8 1 0 8 N 8.11 -.33 -.41 0 30 .4 10 1 0 456.0814 NEUTRAL C16H19F3N2O8S CC(=O)OCC1=C(N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134530 CHEMBL309389 0 345.37 -.18 115.43 7 0 0 6 N -1.42 -1.42 0 23 .48 8 0 0 345.0882 NEUTRAL C14H19NO7S CC(=O)OCC1=C(N2[C@@H](CC2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134543 CHEMBL82588 0 418.42 -.46 153.76 9 1 0 8 N 9.35 -1.61 -1.61 0 28 .41 11 1 1 418.1046 NEUTRAL C16H22N2O9S COC(=O)N[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134589 CHEMBL85352 0 401.47 1.65 115.43 7 0 0 9 N .64 .64 0 27 .43 8 0 0 401.1508 NEUTRAL C18H27NO7S CCCC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134590 CHEMBL315626 0 385.43 1.23 124.51 8 0 0 9 N 2.12 2.12 0 26 .43 8 0 0 385.1195 NEUTRAL C17H23NO7S CCC(=O)O[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134591 CHEMBL313537 0 373.42 .74 115.43 7 0 0 7 N -.38 -.38 0 25 .48 8 0 0 373.1195 NEUTRAL C16H23NO7S CC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134613 CHEMBL314476 0 379.81 .37 115.43 7 0 0 6 N -.75 -.75 0 24 .37 8 0 0 379.0493 NEUTRAL C14H18ClNO7S CC(=O)OCC1=C(N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134614 CHEMBL85843 0 347.81 1.39 98.21 6 0 0 6 N 2 2 0 22 .41 6 0 0 347.0594 NEUTRAL C14H18ClNO5S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](Cl)C2=O)C(=O)OC(C)(C)C 134625 CHEMBL313754 0 389.38 -.54 141.72 9 0 0 8 N -1.35 -1.35 0 26 .3 10 0 0 389.0781 NEUTRAL C15H19NO9S CC(=O)OCC1=C(N2[C@@H]([C@@H](OC=O)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134631 CHEMBL86105 0 276.33 -3.31 154.45 7 3 0 5 N 3.78 8.95 -1.9 -4.41 0 17 .44 6 4 0 276.0238 ZWITTERION C9H12N2O4S2 NCCSC1=C(N2C(S1)[C@@H](CO)C2=O)C(=O)O 134639 CHEMBL82644 0 490.45 -.72 222.36 12 4 1 8 N 3.29 .67 -3.25 -8 2 34 .2 14 4 1 490.0907 ACID C19H18N6O8S Cn1nnnc1SCC2=C(N3C(OC2)[C@H](NC(=O)C(C(=O)O)c4ccc(O)cc4)C3=O)C(=O)O 134648 CHEMBL310781 0 387.45 1.19 115.43 7 0 0 8 N .13 .13 0 26 .45 8 0 0 387.1352 NEUTRAL C17H25NO7S CCC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134670 CHEMBL84421 0 446.44 -.33 185.06 10 3 0 7 N 3.45 .67 -3.16 -6.7 2 31 .38 12 3 1 446.1009 ACID C18H18N6O6S Cn1nnnc1SCC2=C(N3C(OC2)[C@H](NC(=O)Cc4ccc(O)cc4)C3=O)C(=O)O 134674 CHEMBL83046 0 343.4 .59 107.44 7 0 0 7 N 1.79 1.79 0 23 .49 7 0 0 343.109 NEUTRAL C15H21NO6S CO[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134676 CHEMBL83700 0 371.45 1.46 107.44 7 0 0 9 N 2.81 2.81 0 25 .45 7 0 0 371.1403 NEUTRAL C17H25NO6S CCCO[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134684 CHEMBL85328 0 386.42 .56 136.54 8 1 0 8 N 12.01 1.81 1.81 0 26 .47 9 1 0 386.1148 NEUTRAL C16H22N2O7S CNC(=O)O[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134685 CHEMBL84724 0 375.39 -.43 124.66 8 0 0 7 N -.96 -.96 0 25 .43 9 0 0 375.0988 NEUTRAL C15H21NO8S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134686 CHEMBL84782 0 385.48 1.84 107.44 7 0 0 9 N 3.17 3.17 0 26 .44 7 0 0 385.1559 NEUTRAL C18H27NO6S CCC(C)O[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134695 CHEMBL316157 40602 | Loridine | Cephaloridine | Cefaloridine | Kefloridin 0 415.49 .35 146.96 5 1 0 6 N 2.44 -2.1 -1.5 2 28 .53 7 1 0 415.066 ACID C19H17N3O4S2 [O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13 134707 CHEMBL85213 0 385.48 1.92 107.44 7 0 0 10 N 3.32 3.32 0 26 .32 7 0 0 385.1559 NEUTRAL C18H27NO6S CCCCO[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C 134719 CHEMBL311340 0 403.45 .45 124.66 8 0 0 9 N .06 .06 0 27 .4 9 0 0 403.1301 NEUTRAL C17H25NO8S CCCO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 134765 CHEMBL84080 0 334.39 1.12 112.01 5 2 0 4 N 2.45 1.92 -1.81 1 23 .8 6 2 0 334.0987 ACID C16H18N2O4S CC1(C)SC2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O 134806 CHEMBL313557 0 290.36 -2.93 154.45 7 3 0 5 N 3.83 8.95 -1.55 -4.06 0 18 .46 6 4 0 290.0395 ZWITTERION C10H14N2O4S2 CC(O)[C@H]1C2SC(=C(N2C1=O)C(=O)O)SCCN 134811 CHEMBL312728 0 506.51 .02 238.43 12 4 2 8 N 2.62 .67 -.46 -5.21 2 34 .21 13 4 1 506.0678 ACID C19H18N6O7S2 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(C(=O)O)c4ccc(O)cc4)C3=O)C(=O)O 134827 CHEMBL84799 0 314.36 -1.59 132.24 6 3 0 6 N 4.3 -3.26 -6.24 0 21 .4 7 3 0 314.0936 ACID C13H18N2O5S CC(O)[C@H]1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C 134889 CHEMBL312009 0 361.37 -.84 135.66 8 1 0 6 N 10.87 -1.32 -1.32 0 24 .48 9 1 0 361.0831 NEUTRAL C14H19NO8S CC(=O)OCC1=C(N2[C@@H]([C@@H](O)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 134916 CHEMBL312438 0 376.34 -2.52 164.76 9 2 0 7 N 3.78 -3.71 -7.27 0 25 .36 11 2 1 376.0577 ACID C13H16N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NCC(=O)O 134918 CHEMBL86180 0 418.42 -1.85 144.97 9 0 0 9 N -3.29 -3.29 0 28 .31 11 0 1 418.1046 NEUTRAL C16H22N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CCC(=O)OC 134948 CHEMBL84980 0 388.39 -2.11 127.9 8 0 0 5 N -3.87 -3.87 0 26 .39 10 0 0 388.094 NEUTRAL C15H20N2O8S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCOCC3 134950 CHEMBL432765 0 446.47 -1.16 144.97 9 0 0 9 N -2.07 -2.07 0 30 .32 11 0 1 446.1359 NEUTRAL C18H26N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CC(=O)OC(C)(C)C 134959 CHEMBL431591 0 373.42 -.17 118.41 7 0 0 8 N -2.13 -2.13 0 25 .43 8 0 0 373.1195 NEUTRAL C16H23NO7S CCO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)OC(C)(C)C 134998 CHEMBL315423 0 431.5 1.35 124.66 8 0 0 10 N .93 .93 0 29 .38 9 0 0 431.1614 NEUTRAL C19H29NO8S CCC(CC)O[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 135000 CHEMBL85092 0 289.28 .57 76.06 5 1 0 5 N 13.43 1.04 1.04 1 21 .63 6 1 0 289.095 NEUTRAL C15H15NO5 OC\C=C\1/O[C@@H]2CC(=O)N2[C@H]1C(=O)OCc3ccccc3 135033 CHEMBL85115 0 483.56 2.23 149.95 9 0 0 9 N 2.83 2.83 1 32 .29 9 0 0 483.1022 NEUTRAL C21H25NO8S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OS(=O)(=O)c3ccc(C)cc3)C2=O)C(=O)OC(C)(C)C 135106 CHEMBL314365 0 433.52 2.49 107.44 7 0 0 10 N 2.95 2.95 1 30 .41 7 0 0 433.1559 NEUTRAL C22H27NO6S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OCCc3ccccc3)C2=O)C(=O)OC(C)(C)C 135109 CHEMBL83931 0 419.49 2.17 107.44 7 0 0 9 N 3.54 3.54 1 29 .45 7 0 0 419.1403 NEUTRAL C21H25NO6S CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OCc3ccccc3)C2=O)C(=O)OC(C)(C)C 135177 CHEMBL83564 0 467.45 .08 150.95 10 0 0 10 N -.93 -.93 1 32 .34 11 0 1 467.0886 NEUTRAL C20H21NO10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3cccc(c3)C(=O)OC 135178 CHEMBL83565 0 409.41 .23 124.66 8 0 0 8 N -.98 -.98 1 28 .44 9 0 0 409.0831 NEUTRAL C18H19NO8S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccccc3 135193 CHEMBL82775 0 495.5 1.04 150.95 10 0 0 11 N .42 .42 1 34 .32 11 0 1 495.1199 NEUTRAL C22H25NO10S CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)COc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 135210 CHEMBL314721 0 319.29 -1.58 135.66 8 1 0 5 N 2.88 -2.49 -6.17 0 21 .47 9 1 0 319.0362 ACID C11H13NO8S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)O 135267 CHEMBL84001 0 380.42 1.06 130.47 7 2 0 5 N 2.44 1.02 -2.71 1 26 .73 8 2 0 380.1042 ACID C17H20N2O6S COc1cccc(OC)c1C(=O)N[C@H]2C3SC(C)(C)C(N3C2=O)C(=O)O 135282 CHEMBL86037 0 346.36 -1.8 118.67 7 0 0 5 N -3.32 -3.32 0 23 .43 9 0 0 346.0835 NEUTRAL C13H18N2O7S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)C 135283 CHEMBL315201 0 404.39 -2.09 144.96 9 0 0 8 N -3.34 -3.34 0 27 .33 11 0 1 404.089 NEUTRAL C15H20N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CC(=O)OC 135315 CHEMBL446408 0 349.4 -2.28 138.03 6 3 0 4 N 3.12 7.37 .48 -2.52 0 24 .39 7 4 0 349.1096 ACID C16H19N3O4S CC1=C(N2C(SC1)[C@H](NC(=O)[C@@H](N)C3=CCC=CC3)C2=O)C(=O)O 135316 CHEMBL83881 0 320.36 1.09 112.01 5 2 0 3 N 2.45 .88 -2.85 1 22 .81 6 2 0 320.0831 ACID C15H16N2O4S CC1(C)SC2[C@H](NC(=O)c3ccccc3)C(=O)N2C1C(=O)O 135379 CHEMBL310583 0 390.37 -2.28 164.76 9 2 0 8 N 4.37 -3.9 -6.98 0 26 .34 11 2 1 390.0733 ACID C14H18N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NCCC(=O)O 135416 CHEMBL315238 0 404.39 -2.07 155.97 9 1 0 8 N 4.37 -3.6 -6.71 0 27 .35 11 1 1 404.089 ACID C15H20N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CCC(=O)O 135428 CHEMBL312174 0 446.47 -1.12 153.76 9 1 0 10 N -2.31 -2.31 0 30 .33 11 1 1 446.1359 NEUTRAL C18H26N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NCCC(=O)OC(C)(C)C 135431 CHEMBL315690 0 419.4 -1.08 150.95 10 0 0 11 N -1.99 -1.99 0 28 .23 11 0 1 419.0886 NEUTRAL C16H21NO10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCCCC(=O)OC 135460 CHEMBL86142 0 374.41 -1.08 127.46 7 1 0 6 N -2.32 -2.32 0 25 .46 9 1 0 374.1148 NEUTRAL C15H22N2O7S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NC(C)(C)C 135461 CHEMBL313667 0 405.38 -1.4 150.95 10 0 0 10 N -2.4 -2.4 0 27 .31 11 0 1 405.073 NEUTRAL C15H19NO10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCCC(=O)OC 135531 CHEMBL314898 0 C27H43N3O5 CO[C@@H]1CC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C2C1)C(=O)O.CC4(C)CCC5(C)CCC(C)(C)N=C5N4 135568 CHEMBL86191 0 490.45 -.72 222.36 12 4 1 8 N 3.29 .67 -3.25 -8 2 34 .2 14 4 1 490.0907 ACID C19H18N6O8S Cn1nnnc1SCC2=C(N3C(OC2)C(NC(=O)C(C(=O)O)c4ccc(O)cc4)C3=O)C(=O)O 135634 CHEMBL312327 0 467.45 .08 150.96 10 0 0 10 N -1.06 -1.06 1 32 .34 11 0 1 467.0886 NEUTRAL C20H21NO10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(cc3)C(=O)OC 135651 CHEMBL314155 0 422.45 -.22 118.66 7 0 0 7 N -1.8 -1.8 1 29 .44 9 0 0 422.1148 NEUTRAL C19H22N2O7S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)Cc3ccccc3 135652 CHEMBL313991 0 408.43 -.42 127.46 7 1 0 7 N -1.91 -1.91 1 28 .48 9 1 0 408.0991 NEUTRAL C18H20N2O7S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NCc3ccccc3 135653 CHEMBL85563 0 453.42 -.15 161.95 10 1 0 9 N 4.08 -1.47 -4.39 1 31 .39 11 1 1 453.073 ACID C19H19NO10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3cccc(c3)C(=O)O 135662 CHEMBL85215 0 465.52 1.63 124.66 8 0 0 9 N .73 .73 1 32 .4 9 0 0 465.1457 NEUTRAL C22H27NO8S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(cc3)C(C)(C)C 135663 CHEMBL314821 0 509.53 1.01 150.96 10 0 1 11 N .22 .22 1 35 .31 11 0 1 509.1356 NEUTRAL C23H27NO10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(cc3)C(=O)OC(C)(C)C 135693 CHEMBL315377 0 439.44 .21 133.88 9 0 0 9 N -1.09 -1.09 1 30 .39 10 0 0 439.0937 NEUTRAL C19H21NO9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(OC)cc3 135696 CHEMBL315714 0 405.38 -1.3 150.95 10 0 0 10 N -2.09 -2.09 0 27 .32 11 0 1 405.073 NEUTRAL C15H19NO10S CCOC(=O)COC(=O)C1=C(COC(=O)C)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12 135719 CHEMBL315829 0 333.31 -1.36 124.66 8 0 0 6 N -2.23 -2.23 0 22 .43 9 0 0 333.0518 NEUTRAL C12H15NO8S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC 135720 CHEMBL86173 0 347.34 -1.01 124.66 8 0 0 7 N -1.72 -1.72 0 23 .42 9 0 0 347.0675 NEUTRAL C13H17NO8S CCOC(=O)C1=C(COC(=O)C)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12 135721 CHEMBL314845 0 460.5 -.8 153.76 9 1 0 11 N -1.98 -1.98 0 31 .24 11 1 1 460.1516 NEUTRAL C19H28N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NCCCC(=O)OC(C)(C)C 135781 CHEMBL315958 0 372.39 -1.34 118.66 7 0 0 5 N -3.07 -3.07 0 25 .43 9 0 0 372.0991 NEUTRAL C15H20N2O7S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCCC3 135898 CHEMBL85921 0 203.24 1.14 38.33 2 1 0 3 Y 13.83 2.2 2.2 1 15 .75 3 1 0 203.0946 NEUTRAL C12H13NO2 CO[C@@H]1[C@@H](NC1=O)\C=C\c2ccccc2 135899 CHEMBL315210 0 217.26 1.59 38.33 2 1 0 3 Y 2.62 2.62 1 16 .78 3 1 0 217.1103 NEUTRAL C13H15NO2 CO[C@H]1[C@H](NC1=O)\C(=C\c2ccccc2)\C 135900 CHEMBL86035 0 177.2 .68 38.33 2 1 0 2 Y 13.59 .59 .59 1 13 .67 3 1 0 177.079 NEUTRAL C10H11NO2 CO[C@H]1[C@H](NC1=O)c2ccccc2 135901 CHEMBL86036 0 243.34 3.67 29.1 1 1 0 5 N 4.11 4.11 1 18 .79 2 1 0 243.1623 NEUTRAL C16H21NO CCCC[C@H]1[C@H](NC1=O)\C(=C\c2ccccc2)\C 136052 CHEMBL313480 0 457.52 .91 140.87 8 0 0 7 N -.27 -.27 1 30 .43 9 0 0 457.0865 NEUTRAL C19H23NO8S2 CO[C@@H]1C2N(C1=O)C(=C(CS(=O)(=O)c3ccccc3)CS2(=O)=O)C(=O)OC(C)(C)C 136081 CHEMBL313174 0 C27H43N3O5 CO[C@H]1CC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C2C1)C(=O)O.CC4(C)CCC5(C)CCC(C)(C)N=C5N4 136127 CHEMBL314928 0 429.51 .56 141.47 8 0 0 7 N 5.23 .09 .08 1 28 .35 9 0 0 429.1028 NEUTRAL C17H23N3O6S2 CO[C@@H]1C2N(C1=O)C(=C(CSc3nccn3C)CS2(=O)=O)C(=O)OC(C)(C)C 136129 CHEMBL82964 0 474.51 -.47 185.42 11 1 1 7 N 7.69 -1.13 -1.31 0 31 .29 12 1 1 474.0879 NEUTRAL C17H22N4O8S2 CO[C@@H]1C2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)OC(C)(C)C 136140 CHEMBL315799 0 276.33 -3.31 154.45 7 3 0 5 N 3.78 8.95 -1.9 -4.41 0 17 .44 6 4 0 276.0238 ZWITTERION C9H12N2O4S2 NCCSC1=C(N2C(S1)[C@H](CO)C2=O)C(=O)O 136143 CHEMBL84618 0 511.56 -.71 269.64 13 3 2 8 N 2.61 1.7 -.91 -4.66 2 33 .17 14 4 1 511.0515 ACID C16H17N9O5S3 CO\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)/c4csc(N)n4 136160 CHEMBL81891 0 475.5 -.74 204.55 12 1 1 9 N 2.52 -1.63 -5.34 1 31 .27 13 1 1 475.0832 ACID C16H21N5O8S2 CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3CC(=O)O)CS2(=O)=O)C(=O)OC(C)(C)C 136162 CHEMBL81892 0 431.49 -.23 167.26 10 0 0 7 N .66 -1.36 -1.36 1 28 .32 11 0 1 431.0933 NEUTRAL C15H21N5O6S2 CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)OC(C)(C)C 136209 CHEMBL85562 0 441.51 -.83 229.99 11 2 1 8 N 2.62 .67 -.67 -4.38 1 28 .29 11 2 1 441.0348 ACID C14H15N7O4S3 Cn1nnnc1SCC2=C(N3C(SC2)[C@H](NC(=O)CSCC#N)C3=O)C(=O)O 136230 CHEMBL85418 0 524.54 1.09 173.98 10 2 1 11 N 3.81 -.48 -4.04 1 36 .32 12 2 1 524.1465 ACID C23H28N2O10S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CS2(=O)=O)C(=O)OC(C)(C)C 136269 CHEMBL309897 0 317.36 .28 98.36 6 0 0 4 N -.62 -.62 0 21 .55 7 0 0 317.0933 NEUTRAL C13H19NO6S CO[C@@H]1C2N(C1=O)C(=C(C)CS2(=O)=O)C(=O)OC(C)(C)C 136271 CHEMBL310354 0 425.52 1.92 123.66 7 0 0 7 N .96 .96 1 28 .37 7 0 0 425.0967 NEUTRAL C19H23NO6S2 CO[C@@H]1C2N(C1=O)C(=C(CSc3ccccc3)CS2(=O)=O)C(=O)OC(C)(C)C 136279 CHEMBL82518 0 246.31 -2.68 134.22 6 2 0 4 N 3.85 8.95 -1.36 -3.87 0 15 .52 5 3 0 246.0133 ZWITTERION C8H10N2O3S2 NCCSC1=C(N2C(CC2=O)S1)C(=O)O 136506 CHEMBL309328 0 159.14 -.9 64.63 4 1 0 3 N 11.91 -.1 -.1 0 11 .43 5 1 0 159.0532 NEUTRAL C6H9NO4 CO[C@H]1[C@H](NC1=O)OC(=O)C 136599 CHEMBL84473 0 169.22 .86 46.17 2 1 0 4 N 13.97 .89 .89 0 12 .63 3 1 0 169.1103 NEUTRAL C9H15NO2 CCCC[C@H]1[C@H](NC1=O)C(=O)C 136630 CHEMBL311533 0 143.14 -1.22 55.4 3 1 0 2 Y 12.42 -.24 -.24 0 10 .49 4 1 0 143.0582 NEUTRAL C6H9NO3 CO[C@H]1[C@H](NC1=O)C(=O)C 136662 CHEMBL85935 0 351.8 .4 98.36 6 0 0 5 N -.6 -.6 0 22 .4 7 0 0 351.0543 NEUTRAL C13H18ClNO6S CO[C@@H]1C2N(C1=O)C(=C(CCl)CS2(=O)=O)C(=O)OC(C)(C)C 136664 CHEMBL419118 0 437.46 1.24 124.66 8 0 0 8 N .82 .82 1 30 .44 9 0 0 437.1144 NEUTRAL C20H23NO8S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)c3ccccc3)CS2(=O)=O)C(=O)OC(C)(C)C 136676 CHEMBL83344 0 343.4 .81 98.36 6 0 0 6 N -.49 -.49 0 23 .4 7 0 0 343.109 NEUTRAL C15H21NO6S CO[C@@H]1C2N(C1=O)C(=C(CC=C)CS2(=O)=O)C(=O)OC(C)(C)C 136677 CHEMBL85657 0 417.47 1.12 124.66 8 0 0 8 N .32 .32 0 28 .43 9 0 0 417.1457 NEUTRAL C18H27NO8S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C(C)(C)C)CS2(=O)=O)C(=O)OC(C)(C)C 136689 CHEMBL431207 0 259.3 1.58 46.61 3 0 0 3 Y 1.92 1.92 1 19 .77 4 0 0 259.1208 NEUTRAL C15H17NO3 CO[C@H]1[C@H](N(C(=O)C)C1=O)\C(=C\c2ccccc2)\C 136693 CHEMBL86049 0 466.5 1.15 136.69 8 1 0 9 N 12.48 .35 .35 1 32 .42 10 1 0 466.141 NEUTRAL C21H26N2O8S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)NCc3ccccc3)CS2(=O)=O)C(=O)OC(C)(C)C 136705 CHEMBL84205 0 375.39 -.43 124.66 8 0 0 7 N -.96 -.96 0 25 .43 9 0 0 375.0988 NEUTRAL C15H21NO8S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 136706 CHEMBL309710 0 259.24 -1.38 98.36 6 0 0 1 N -4.36 -4.36 0 17 .43 7 0 0 259.0151 NEUTRAL C9H9NO6S CO[C@@H]1C2N(C1=O)C3=C(COC3=O)CS2(=O)=O 136755 CHEMBL419858 0 203.24 1.14 38.33 2 1 0 3 Y 13.83 2.2 2.2 1 15 .75 3 1 0 203.0946 NEUTRAL C12H13NO2 CO[C@H]1[C@H](NC1=O)\C=C\c2ccccc2 136756 CHEMBL313838 0 535.72 2.09 117.06 8 0 1 7 N 6.61 6.61 1 36 .49 7 0 0 535.2062 NEUTRAL C27H37NO6S2 CO[C@@H]1[C@H](\C=C\c2ccccc2)N([C@@H](C3SCCCS3)C4OC(C)(C)OC4C5COC(C)(C)O5)C1=O 136766 CHEMBL86253 0 437.55 2.02 164.98 9 0 0 9 N .7 .7 0 27 .3 8 0 0 437.0637 NEUTRAL C16H23NO7S3 CCOC(=S)SCC1=C(N2C([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 136769 CHEMBL84713 0 447.55 .66 177.68 9 0 0 7 N -.36 -.36 1 28 .33 9 0 0 447.0592 NEUTRAL C16H21N3O6S3 CO[C@@H]1C2N(C1=O)C(=C(CSc3nnc(C)s3)CS2(=O)=O)C(=O)OC(C)(C)C 136777 CHEMBL85693 0 285.38 3.66 37.38 2 0 0 5 N 4.36 4.36 1 21 .77 3 0 0 285.1729 NEUTRAL C18H23NO2 CCCC[C@H]1[C@H](N(C(=O)C)C1=O)\C(=C\c2ccccc2)\C 136784 CHEMBL84667 0 177.2 .68 38.33 2 1 0 2 Y 13.59 .59 .59 1 13 .67 3 1 0 177.079 NEUTRAL C10H11NO2 CO[C@@H]1[C@@H](NC1=O)c2ccccc2 136800 CHEMBL85546 0 416.47 .2 165.23 9 1 0 7 N 9.55 1.45 -.63 -.63 1 27 .37 10 1 0 416.0824 NEUTRAL C15H20N4O6S2 CO[C@@H]1C2N(C1=O)C(=C(CSc3nc[nH]n3)CS2(=O)=O)C(=O)OC(C)(C)C 136802 CHEMBL86006 0 347.38 -.4 107.59 7 0 0 6 N -.07 -.07 0 23 .48 8 0 0 347.1039 NEUTRAL C14H21NO7S COCC1=C(N2C([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 136811 CHEMBL418925 0 211.26 .85 54.45 3 0 0 4 N 1.39 1.39 0 15 .65 4 0 0 211.1208 NEUTRAL C11H17NO3 CCCC[C@H]1[C@H](N(C(=O)C)C1=O)C(=O)C 136812 CHEMBL310133 0 185.18 -1.23 63.68 4 0 0 2 N -.69 -.69 0 13 .51 5 0 0 185.0688 NEUTRAL C8H11NO4 CO[C@H]1[C@H](N(C(=O)C)C1=O)C(=O)C 136899 CHEMBL313109 0 376.38 -.64 150.68 8 1 0 7 N 13.24 -1.11 -1.11 0 25 .46 10 2 0 376.094 NEUTRAL C14H20N2O8S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)N)CS2(=O)=O)C(=O)OC(C)(C)C 136900 CHEMBL85310 0 441.52 .81 134.63 7 0 0 7 N .42 .42 1 29 .45 8 0 0 441.0916 NEUTRAL C19H23NO7S2 CO[C@@H]1C2N(C1=O)C(=C(CS(=O)c3ccccc3)CS2(=O)=O)C(=O)OC(C)(C)C 136921 CHEMBL82333 0 575.82 4.61 107.83 7 0 1 9 N 8.56 8.56 1 39 .4 6 0 0 575.2739 NEUTRAL C31H45NO5S2 CCCC[C@@H]1[C@@H](N([C@@H](C2SCCCS2)C3OC(C)(C)OC3C4COC(C)(C)O4)C1=O)\C(=C\c5ccccc5)\C 136925 CHEMBL313683 0 575.82 4.61 107.83 7 0 1 9 N 8.56 8.56 1 39 .4 6 0 0 575.2739 NEUTRAL C31H45NO5S2 CCCC[C@H]1[C@H](N([C@@H](C2SCCCS2)C3OC(C)(C)OC3C4COC(C)(C)O4)C1=O)\C(=C\c5ccccc5)\C 137410 CHEMBL84758 0 219.24 .67 46.61 3 0 0 2 Y 1.17 1.17 1 16 .69 4 0 0 219.0895 NEUTRAL C12H13NO3 CO[C@H]1[C@H](N(C(=O)C)C1=O)c2ccccc2 137415 CHEMBL314222 0 549.74 2.53 117.06 8 0 1 7 N 7.03 7.03 1 37 .48 7 0 0 549.2219 NEUTRAL C28H39NO6S2 CO[C@H]1[C@H](N([C@@H](C2SCCCS2)C3OC(C)(C)OC3C4COC(C)(C)O4)C1=O)\C(=C\c5ccccc5)\C 140500 CHEMBL411166 LY-191026 0 1150.43 1149.4374 C59H71N7O11S3 CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)NCCSCC%10=C(N%11[C@H](SC%10)[C@H](NC(=O)Cc%12cccs%12)C%11=O)C(=O)O)C1 140772 CHEMBL316197 Sanfetrinem | Sanfetrinem sodium | GV-104326B 0 281.3 -.16 87.07 5 2 0 3 N 4.68 -2.15 -4.8 0 20 .7 6 2 0 281.1263 ACID C14H19NO5 CO[C@H]1CCC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C12)C(=O)O 142165 CHEMBL316087 0 240.26 -2.49 104.52 4 3 0 4 N 13.68 8.55 -1.8 -2.52 0 17 .47 7 4 0 240.1222 BASE C10H16N4O3 NC(=O)CN1C[C@H](NC(=O)C2CCCN2)C1=O 142496 CHEMBL89050 0 491.56 1.63 215.73 9 3 0 8 N 2.01 .53 -.19 -4.93 2 32 .46 9 3 0 491.0279 ACID C20H17N3O6S3 OC(=O)Cc1csc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4ccccc4)C3=O)C(=O)O)n1 142786 CHEMBL88657 0 434.51 1.02 191.33 8 2 0 6 N 1.88 .03 -3.71 2 28 .63 8 2 0 434.0177 ACID C17H14N4O4S3 OC(=O)C1=C(CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N12)Sc4nncs4 142817 CHEMBL89219 0 433.52 1.54 178.43 7 2 0 6 N 1.55 .42 -3.32 2 28 .65 7 2 0 433.0225 ACID C18H15N3O4S3 OC(=O)C1=C(CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N12)Sc4nccs4 142819 CHEMBL88642 0 434.51 1.21 191.33 8 2 0 6 N 2.01 1.07 -2.68 2 28 .63 8 2 0 434.0177 ACID C17H14N4O4S3 OC(=O)C1=C(CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N12)Sc4cnns4 142991 CHEMBL431030 0 562.58 -.03 270.3 12 6 3 9 N 2.74 1.78 -.34 -4.11 2 38 .1 14 7 2 562.0941 ACID C22H22N6O8S2 CCO\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc(O)c(O)c3)\c4csc(N)n4 142992 CHEMBL330344 0 620.61 -.1 307.61 14 7 3 10 N 2.73 1.34 -.24 -5.03 2 42 .08 16 8 2 620.0995 ACID C24H24N6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc(O)c(O)c3)\c4csc(N)n4)C(=O)O 142993 CHEMBL89594 0 670.67 .81 307.61 14 7 3 10 N 2.73 1.34 .78 -3.99 3 46 .07 16 8 2 670.1152 ACID C28H26N6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc4cc(O)c(O)cc4c3)\c5csc(N)n5)C(=O)O 143085 CHEMBL86391 0 668.1 2.13 295.58 14 6 3 12 N 2.89 1.34 1.9 -3.56 2 44 .06 15 7 2 667.081 ACID C26H26ClN5O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCCC(=O)c3cc(O)c(O)c(Cl)c3)\c4csc(N)n4)C(=O)O 143086 CHEMBL313205 0 770.59 .03 336.71 15 8 3 13 N 2.89 1.34 .51 -4.85 2 48 .06 18 9 2 769.0472 ACID C27H28BrN7O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCNC(=O)CNC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O 143087 CHEMBL316206 0 641.47 .72 270.31 12 6 3 9 N 2.71 1.78 .49 -3.8 2 39 .1 14 7 2 640.0046 ACID C22H21BrN6O8S2 CCO\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4 143134 CHEMBL89375 0 621.6 .55 304.81 15 6 3 11 N 2.52 1.34 1.12 -3.76 2 42 .07 16 7 2 621.0835 ACID C24H23N5O11S2 CC(C)(O\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)c3ccc(O)c(O)c3)/c4csc(N)n4)C(=O)O 143167 CHEMBL330059 0 574.58 1.61 219.14 11 2 2 12 N 2.53 1.2 -2.52 2 39 .21 12 2 1 574.0716 ACID C25H22N2O10S2 CC(=O)Oc1ccc(cc1OC(=O)C)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O 143190 CHEMBL313720 0 448.54 1.28 191.33 8 2 0 6 N 1.89 .84 -2.91 2 29 .62 8 2 0 448.0334 ACID C18H16N4O4S3 Cc1nnc(SC2=C(N3[C@H](SC2)C(NC(=O)Cc4ccccc4)C3=O)C(=O)O)s1 143191 CHEMBL86543 0 470.57 -.04 258.48 10 3 0 6 N 1.87 3.73 .38 -3.36 2 29 .47 10 4 0 469.9959 ACID C15H14N6O4S4 Cc1nnc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O)s1 143284 CHEMBL1082 Sumox | Amoxicillin Pediatric | Wymox | Amoxil | Biomox | Trimox | Utimox | Aquacil | Larotid | Moxatag | Polymox | Robamox | BRL-2333 | Vetremox | Dispermox | Amoxi-Tabs | Amoxicillin | Amoxycillin | Amoxi-Inject | Amoxicilline | BRL-2333AB-B | Amoxicillin Sodium 4 365.4 -2.54 158.26 7 4 0 4 N 2.44 7.14 .88 -2.32 1 25 .43 8 5 0 365.1045 ACID C16H19N3O5S CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 143286 CHEMBL88317 0 490.58 1.01 221.52 8 3 0 8 N 2 .64 -.75 -4.49 2 32 .45 9 4 0 490.0439 ACID C20H18N4O5S3 NC(=O)Cc1csc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4ccccc4)C3=O)C(=O)O)n1 143667 CHEMBL89504 0 714.52 1.62 304.81 15 6 3 12 N 2.86 1.34 1.68 -3.79 2 44 .06 16 7 2 713.0097 ACID C25H24BrN5O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCOC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O 143668 CHEMBL330490 0 657.67 .02 290.62 14 6 3 10 N 2.75 2.38 -1.99 -5.98 2 45 .07 16 7 2 657.1312 ACID C27H27N7O9S2 CCO\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)C3=CN(CC)c4cc(O)c(O)cc4C3=O)\c5csc(N)n5 143698 CHEMBL314836 0 750.16 .61 327.92 16 7 3 11 N 2.74 1.34 -1.15 -6.66 2 50 .05 18 8 2 749.0977 ACID C29H28ClN7O11S2 CCN1C=C(C(=O)NCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5c(Cl)c(O)c(O)cc15 143709 CHEMBL89872 0 747.55 1.57 307.61 14 7 3 11 N 2.34 1.28 1.16 -4.16 3 47 .06 16 8 2 746.01 ACID C28H23BrN6O10S2 Nc1nc(cs1)\C(=N\OC(C(=O)O)c2ccccc2)\C(=O)N[C@H]3C4SCC(=C(N4C3=O)C(=O)O)CNC(=O)c5cc(O)c(O)c(Br)c5 143710 CHEMBL327804 0 697.49 .58 307.61 14 7 3 11 N 2.71 1.48 .13 -5.2 2 43 .06 16 8 2 695.9944 ACID C24H21BrN6O10S2 Nc1nc(cs1)\C(=N\OCC(=C)C(=O)O)\C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)CNC(=O)c4cc(O)c(O)c(Br)c4 143719 CHEMBL328741 0 735.56 .35 333.06 15 7 3 11 N 2.66 1.34 .96 -4.55 2 44 .07 17 8 2 733.977 ACID C23H23BrN6O11S3 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O 143720 CHEMBL423866 0 715.71 -.05 327.92 16 7 3 11 N 2.75 2.38 -1.9 -6.93 2 49 .05 18 8 2 715.1366 ACID C29H29N7O11S2 CCN1C=C(C(=O)NCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(O)c(O)cc15 143721 CHEMBL89377 0 689.5 1.23 307.61 14 7 3 10 N 2.67 1.34 1.19 -4.47 2 44 .08 16 8 2 688.0216 ACID C24H22Cl2N6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)\c4csc(N)n4)C(=O)O 143737 CHEMBL86420 0 672.65 -.21 333.39 16 7 3 10 N 2.58 1.34 .26 -4.96 3 46 .06 18 8 2 672.1057 ACID C26H24N8O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cnc4cc(O)c(O)cc4n3)\c5csc(N)n5)C(=O)O 143759 CHEMBL88528 0 673.67 .33 322.61 15 6 3 11 N 2.69 1.34 1.35 -4.35 2 46 .08 17 7 2 673.1261 ACID C27H27N7O10S2 CCN(CC1=C(N2C(SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(c4)C#N 143760 CHEMBL330595 0 645.62 -.22 331.4 15 7 3 10 N 2.69 1.34 .43 -5.3 2 44 .08 17 8 2 645.0948 ACID C25H23N7O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(c3)C#N)\c4csc(N)n4)C(=O)O 143761 CHEMBL92213 0 683.11 1.12 298.82 14 6 3 11 N 2.7 1.34 1.74 -3.46 2 45 .08 16 7 2 682.0919 ACID C26H27ClN6O10S2 CCN(CC1=C(N2C(SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(Cl)c4 143773 CHEMBL315085 0 655.06 .57 307.61 14 7 3 10 N 2.7 1.34 .63 -4.64 2 43 .08 16 8 2 654.0606 ACID C24H23ClN6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Cl)c3)\c4csc(N)n4)C(=O)O 143777 CHEMBL315692 0 725.54 1.33 307.61 14 7 3 10 N 2.71 1.68 .48 -4.83 2 45 .08 16 8 2 724.0257 ACID C26H25BrN6O10S2 Nc1nc(cs1)\C(=N\OC2(CCCC2)C(=O)O)\C(=O)N[C@H]3C4SCC(=C(N4C3=O)C(=O)O)CNC(=O)c5cc(O)c(O)c(Br)c5 143778 CHEMBL313391 0 649.65 .13 319.64 14 8 3 11 N 2.89 1.34 -.09 -4.86 2 44 .05 17 9 2 649.1261 ACID C25H27N7O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCNC(=O)Nc3ccc(O)c(O)c3)\c4csc(N)n4)C(=O)O 143779 CHEMBL431849 0 591.61 1.54 278.51 13 6 3 10 N 2.89 1.34 .64 -4.14 2 40 .1 14 7 2 591.1094 ACID C24H25N5O9S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCc3ccc(O)c(O)c3)\c4csc(N)n4)C(=O)O 143847 CHEMBL328922 0 713.53 .97 307.61 14 7 3 11 N 2.89 1.34 1.38 -3.91 2 44 .07 16 8 2 712.0257 ACID C25H25BrN6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCNC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O 143884 CHEMBL433338 0 744.71 .43 359.69 18 7 3 13 N 2.54 1.34 1.09 -4.45 3 51 .04 20 8 2 744.1268 ACID C29H28N8O12S2 CCOC(=O)c1nc2cc(O)c(O)cc2nc1C(=O)NCC3=C(N4C(SC3)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5csc(N)n5)C4=O)C(=O)O 143910 CHEMBL313399 0 687.66 .27 340.73 16 8 3 10 N 2.44 13.97 .07 -5.15 3 47 .06 18 9 2 687.1053 ZWITTERION C27H25N7O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c4cc(O)c(O)cc4n3)\c5csc(N)n5)C(=O)O 143911 CHEMBL88903 0 656.67 -.4 333.06 15 7 3 11 N 2.67 1.34 .14 -4.72 2 43 .07 17 8 2 656.0665 ACID C23H24N6O11S3 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNS(=O)(=O)c3ccc(O)c(O)c3)\c4csc(N)n4)C(=O)O 143912 CHEMBL88156 0 770.58 1.93 321.88 16 6 3 14 N 2.84 1.34 2.02 -3.58 2 48 .03 17 7 2 769.0359 ACID C28H28BrN5O12S2 CCOC(=O)C(CC1=C(N2C(SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(Br)c4 143955 CHEMBL89183 0 725.54 1.12 307.61 14 7 3 11 N 2.75 1.34 1.56 -3.21 2 45 .06 16 8 2 724.0257 ACID C26H25BrN6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)\C=C\c3cc(O)c(O)cc3Br)\c4csc(N)n4)C(=O)O 143982 CHEMBL89372 0 740.72 -.17 351.71 17 7 3 11 N 2.74 1.34 -1.75 -7.45 2 51 .05 19 8 2 740.1319 ACID C30H28N8O11S2 CCN1C=C(C(=O)NCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5c1cc(O)c(O)c5C#N 143983 CHEMBL89409 0 687.66 -.16 340.73 16 8 3 10 N 2.54 13.55 -.03 -5.28 3 47 .06 18 9 2 687.1053 ZWITTERION C27H25N7O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cnc4cc(O)c(O)cc4c3O)\c5csc(N)n5)C(=O)O 144006 CHEMBL314833 0 638.6 .11 307.61 14 7 3 10 N 2.69 1.34 .38 -4.66 2 43 .08 16 8 2 638.0901 ACID C24H23FN6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)cc3F)\c4csc(N)n4)C(=O)O 144007 CHEMBL261901 0 716.7 -.13 340.81 17 7 3 11 N 13.27 7.79 2.13 1.59 2 49 .07 19 8 2 716.1319 NEUTRAL C28H28N8O11S2 CCN1C=C(C(=O)NCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(O)c(O)nc15 144056 CHEMBL316345 0 735.56 .35 333.06 15 7 3 11 N 2.66 1.34 .96 -4.55 2 44 .07 17 8 2 733.977 ACID C23H23BrN6O11S3 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O 144206 CHEMBL89198 0 700.49 1.3 304.81 15 6 3 11 N 3.65 3.65 2 43 .06 16 7 2 698.9941 NEUTRAL C24H22BrN5O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O 144207 CHEMBL89534 0 744.71 .43 359.69 18 7 3 13 N 3.67 13.55 -.17 -2.67 3 51 .04 20 8 2 744.1268 ZWITTERION C29H28N8O12S2 CCOC(=O)c1nc2cc(O)c(O)cc2nc1C(=O)NCC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5csc(N)n5)C4=O)C(=O)O 144238 CHEMBL423681 0 693.66 .35 344.64 16 6 3 12 N 2.68 1.34 1.86 -3.86 2 47 .06 19 7 2 693.1159 ACID C26H27N7O12S2 CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(c4)[N+](=O)[O-] 144239 CHEMBL89553 0 727.56 1.2 298.82 14 6 3 11 N 2.71 1.34 1.89 -3.35 2 45 .08 16 7 2 726.0413 ACID C26H27BrN6O10S2 CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(Br)c4 144240 CHEMBL313334 0 683.11 1.12 298.82 14 6 3 11 N 2.7 1.34 1.74 -3.46 2 45 .08 16 7 2 682.0919 ACID C26H27ClN6O10S2 CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(Cl)c4 144342 CHEMBL316236 0 645.62 -.22 331.4 15 7 3 10 N 2.69 1.34 .43 -5.3 2 44 .08 17 8 2 645.0948 ACID C25H23N7O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(c3)C#N)\c4csc(N)n4)C(=O)O 144343 CHEMBL314681 0 689.5 1.23 307.61 14 7 3 10 N 2.67 1.34 1.19 -4.47 2 44 .08 16 8 2 688.0216 ACID C24H22Cl2N6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)\c4csc(N)n4)C(=O)O 144344 CHEMBL328453 0 715.71 -.05 327.92 16 7 3 11 N 2.75 2.38 -1.9 -6.93 2 49 .05 18 8 2 715.1366 ACID C29H29N7O11S2 CCN1C=C(C(=O)NCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(O)c(O)cc15 144353 CHEMBL89077 0 668.49 1.84 278.51 13 6 3 9 N 2.63 1.34 2.33 -2.51 2 41 .1 14 7 2 667.0042 ACID C24H22BrN5O9S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O 144396 CHEMBL91354 0 714.52 .56 319.64 14 8 3 10 N 2.74 1.34 .64 -4.14 2 44 .06 17 9 2 713.0209 ACID C24H24BrN7O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)Nc3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O 144397 CHEMBL329188 0 713.53 .68 307.61 14 7 3 11 N 2.77 1.34 1.16 -3.61 2 44 .07 16 8 2 712.0257 ACID C25H25BrN6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)Cc3cc(O)c(O)cc3Br)\c4csc(N)n4)C(=O)O 144398 CHEMBL91357 0 685.52 -1.73 290.54 14 7 3 11 N 2.39 7.92 1.65 -2.16 2 42 .06 15 8 2 684.0308 ACID C24H25BrN6O9S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNCc3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O 144408 CHEMBL313398 0 688.64 -.07 333.91 16 7 3 10 N 2.75 1.34 -.38 -5.49 2 47 .03 18 8 2 688.0894 ACID C27H24N6O12S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)C3=Cc4ccc(O)c(O)c4OC3=O)\c5csc(N)n5)C(=O)O 144409 CHEMBL314352 0 716.7 .25 340.28 17 7 3 11 N 7.69 5.17 4.95 2 49 .07 19 8 2 716.1319 NEUTRAL C28H28N8O11S2 CCN1N=C(C(=O)NCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(O)c(O)cc15 144474 CHEMBL88210 0 580.57 .18 270.31 12 6 3 9 N 2.71 1.78 .55 -3.6 2 39 .1 14 7 2 580.0846 ACID C22H21FN6O8S2 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(F)c3)\c4csc(N)n4 144475 CHEMBL92215 0 641.47 .72 270.31 12 6 3 9 N 2.7 1.78 .32 -3.69 2 39 .1 14 7 2 640.0046 ACID C22H21BrN6O8S2 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)cc3Br)\c4csc(N)n4 144476 CHEMBL91133 0 562.58 -.03 270.3 12 6 3 9 N 2.74 1.78 -.34 -4.11 2 38 .1 14 7 2 562.0941 ACID C22H22N6O8S2 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc(O)c(O)c3)\c4csc(N)n4 144477 CHEMBL312970 0 665.61 -.21 353.43 16 7 3 11 N 2.68 1.34 .74 -5 2 45 .05 19 8 2 665.0846 ACID C24H23N7O12S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(c3)[N+](=O)[O-])\c4csc(N)n4)C(=O)O 144493 CHEMBL330554 0 673.67 .33 322.61 15 6 3 11 N 2.69 1.34 1.35 -4.35 2 46 .08 17 7 2 673.1261 ACID C27H27N7O10S2 CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(c4)C#N 144501 CHEMBL313083 0 666.66 .66 298.82 14 6 3 11 N 11.75 2.92 2.92 2 45 .08 16 7 2 666.1214 NEUTRAL C26H27FN6O10S2 CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(F)c4 144502 CHEMBL313502 0 666.66 .66 298.82 14 6 3 11 N 2.69 1.34 1.59 -3.39 2 45 .08 16 7 2 666.1214 ACID C26H27FN6O10S2 CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)cc4F 144503 CHEMBL89268 0 607.57 -.13 316.13 14 6 3 10 N 2.68 1.78 .64 -4.09 2 41 .07 17 7 2 607.0791 ACID C22H21N7O10S2 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(c3)[N+](=O)[O-])\c4csc(N)n4 144504 CHEMBL430837 0 587.58 -.15 294.1 13 6 3 9 N 2.7 1.78 .33 -4.39 2 40 .1 15 7 2 587.0893 ACID C23H21N7O8S2 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(c3)C#N)\c4csc(N)n4 144506 CHEMBL89871 0 699.51 .65 307.61 14 7 3 10 N 2.7 1.34 .42 -4.61 2 43 .08 16 8 2 698.01 ACID C24H23BrN6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)cc3Br)\c4csc(N)n4)C(=O)O 144547 CHEMBL87984 0 636.61 -.34 327.84 15 8 3 10 N 2.72 1.34 -.63 -5.41 2 43 .07 17 9 2 636.0944 ACID C24H24N6O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(O)c3)\c4csc(N)n4)C(=O)O 144588 CHEMBL432042 0 655.06 .57 307.61 14 7 3 10 N 6.48 7.6 7.55 2 43 .08 16 8 2 654.0606 NEUTRAL C24H23ClN6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Cl)c3)\c4csc(N)n4)C(=O)O 144589 CHEMBL86625 0 655.06 .57 307.61 14 7 3 10 N 2.7 1.34 .32 -4.7 2 43 .08 16 8 2 654.0606 ACID C24H23ClN6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc(O)c(O)c3Cl)\c4csc(N)n4)C(=O)O 144831 CHEMBL88723 0 638.6 .11 307.61 14 7 3 10 N 2.7 1.34 .65 -4.52 2 43 .08 16 8 2 638.0901 ACID C24H23FN6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(F)c3)\c4csc(N)n4)C(=O)O 144862 CHEMBL92386 0 631.47 1.3 270.31 12 6 3 9 N 2.67 1.78 1.09 -3.58 2 40 .1 14 7 2 630.0161 ACID C22H20Cl2N6O8S2 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)\c4csc(N)n4 144863 CHEMBL330253 0 597.02 .64 270.31 12 6 3 9 N 2.71 1.78 .54 -3.72 2 39 .1 14 7 2 596.0551 ACID C22H21ClN6O8S2 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Cl)c3)\c4csc(N)n4 144909 CHEMBL328301 0 699.51 .65 307.61 14 7 3 10 N 2.71 1.34 .58 -4.73 2 43 .08 16 8 2 698.01 ACID C24H23BrN6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O 144910 CHEMBL89681 0 641.47 .72 270.31 12 6 3 9 N 2.71 1.78 .49 -3.8 2 39 .1 14 7 2 640.0046 ACID C22H21BrN6O8S2 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4 145079 CHEMBL314764 0 620.61 -.1 307.61 14 7 3 10 N 2.73 1.34 -.24 -5.03 2 42 .08 16 8 2 620.0995 ACID C24H24N6O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc(O)c(O)c3)\c4csc(N)n4)C(=O)O 147584 CHEMBL88735 0 352.45 -2.51 115.17 6 3 0 6 N 4.38 10.93 -2.16 -4.66 0 24 .46 6 3 0 352.1457 ZWITTERION C17H24N2O4S CSC\C(=C/[C@@H]1CCCN1)\C2=C(N3[C@H](C2)[C@@H]([C@@H](C)O)C3=O)C(=O)O 147585 CHEMBL316060 0 306.36 -2.7 89.87 5 3 0 4 N 4.39 10.86 -2.1 -4.6 0 22 .49 6 3 0 306.158 ZWITTERION C16H22N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)\C=C\[C@@H]3CCCN3 147619 CHEMBL90121 0 306.36 -2.58 89.87 5 3 0 4 N 4.38 11.36 -2.22 -4.72 0 22 .5 6 3 0 306.158 ZWITTERION C16H22N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)\C(=C\[C@@H]3CCCN3)\C 148299 CHEMBL90708 0 292.33 -3.02 89.87 5 3 0 4 N 4.38 10.86 -2.64 -5.14 0 21 .48 6 3 0 292.1423 ZWITTERION C15H20N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)\C=C\[C@@H]3CCCN3 148300 CHEMBL329358 0 321.37 -3.96 115.89 6 4 0 5 N 4.38 11.3 -3.44 -6.91 0 23 .38 7 5 0 321.1689 ZWITTERION C16H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)\C(=C\[C@@H]3CCCN3)\CN 148328 CHEMBL327648 0 336.38 -3.26 99.1 6 3 0 6 N 4.38 10.94 -2.44 -4.94 0 24 .44 7 3 0 336.1685 ZWITTERION C17H24N2O5 COC\C(=C/[C@@H]1CCCN1)\C2=C(N3[C@H](C2)[C@@H]([C@@H](C)O)C3=O)C(=O)O 150926 CHEMBL420250 0 558.5 -.53 160.36 7 2 1 7 N 2.08 -.93 -.33 1 35 .26 8 2 0 557.0613 ACID C23H25Cl2N3O5S2 OC1C[N+]2(CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])CCC1CC2 150960 CHEMBL327622 0 542.5 .37 140.13 6 1 1 7 N 2.08 -.28 .32 1 34 .3 7 1 0 541.0664 ACID C23H25Cl2N3O4S2 [O-]C(=O)C1=C(C[N+]23CCC(CC2)CC3)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14 151600 CHEMBL93085 0 560.47 2.99 144.02 6 1 1 7 N 2.97 .71 1.31 3 36 .27 7 1 0 559.0194 ACID C25H19Cl2N3O4S2 [O-]C(=O)C1=C(C[n+]2ccc3ccccc3c2)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14 151603 CHEMBL92227 0 571.5 -.62 149.86 9 1 1 7 N 1.98 2.96 3.56 1 36 .26 10 1 0 570.0678 ACID C22H24Cl2N6O4S2 [O-]C(=O)C1=C(C[N+]23CN4CN(CN(C4)C2)C3)CS[C@@H]5[C@H](NC(=O)CSc6cc(Cl)ccc6Cl)C(=O)N15 151633 CHEMBL94543 0 570.51 -.11 157.2 7 1 1 7 N 2.43 -1.35 -.75 1 36 .27 8 1 0 569.0613 ACID C24H25Cl2N3O5S2 C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)[O-])C5CCC1CC(=O)C5 151635 CHEMBL96377 0 628.59 -1.51 195.26 8 3 1 10 N 2.08 8.84 -1.64 -1.83 1 40 .16 10 4 0 627.1144 ZWITTERION C26H31Cl2N5O5S2 NCCC(=O)NC1C[N+]2(CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])CCC1CC2 151636 CHEMBL316701 0 614.56 -1.76 195.26 8 3 1 9 N 2.08 7.62 -1.61 -1.13 1 39 .17 10 4 0 613.0987 ACID C25H29Cl2N5O5S2 NCC(=O)NC1C[N+]2(CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])CCC1CC2 151641 CHEMBL410070 0 543.49 -.61 143.38 7 1 1 7 N 1.9 4.36 -.3 .3 1 34 .28 8 1 0 542.0616 ACID C22H24Cl2N4O4S2 [O-]C(=O)C1=C(C[N+]23CCN(CC2)CC3)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14 151668 CHEMBL93405 0 556.52 1.05 140.13 6 1 1 7 N 2.47 -.37 .23 1 35 .3 7 1 0 555.082 ACID C24H27Cl2N3O4S2 C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)[O-])C5CCCC1CC5 151686 CHEMBL94051 0 564.5 3.59 144.02 6 1 1 7 N 2.44 1.08 1.68 2 36 .31 7 1 0 563.0507 ACID C25H23Cl2N3O4S2 [O-]C(=O)C1=C(C[n+]2ccc3CCCCc3c2)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14 151718 CHEMBL316324 0 544.49 -2.17 140.54 7 2 1 7 N 2.72 4.05 -.19 .41 1 34 .23 8 2 0 543.0694 ACID C22H25Cl2N4O4S2 OC(=O)C1=C(CSc2cc(Cl)ccc2Cl)CS[C@@H]3[C@H](NC(=O)C[N+]45CCN(CC4)CC5)C(=O)N13 151721 CHEMBL330505 0 549.45 1.84 148.43 6 1 1 7 N 2.33 -.57 .03 3 35 .27 8 1 0 548.0147 ACID C23H18Cl2N4O4S2 [O-]C(=O)C1=C(C[n+]2ccn3ccccc23)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14 151727 CHEMBL330628 0 549.45 2.25 159.81 6 2 1 7 N 2.48 -.36 .23 3 35 .26 8 2 0 548.0147 ACID C23H18Cl2N4O4S2 [O-]C(=O)C1=C(C[n+]2cccc3cc[nH]c23)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14 151730 CHEMBL262248 0 564.5 3.46 144.02 6 1 1 7 N 2.44 1.08 1.68 2 36 .31 7 1 0 563.0507 ACID C25H23Cl2N3O4S2 [O-]C(=O)C1=C(C[n+]2cccc3CCCCc23)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14 151731 CHEMBL419330 0 550.44 1.66 172.69 7 2 1 7 N 2.38 -1.74 -2.13 3 35 .26 9 2 0 549.0099 ACID C22H17Cl2N5O4S2 [O-]C(=O)C1=C(C[n+]2cccc3[nH]cnc23)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14 151775 CHEMBL328534 0 592.47 .84 191.52 7 2 1 8 N 2.31 -2.01 -1.41 3 38 .22 10 3 0 591.0205 ACID C24H19Cl2N5O5S2 NC(=O)c1ccc2[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])ccn2c1 151801 CHEMBL319379 0 633.52 1.83 196.34 8 2 1 10 N 2.94 -.06 .54 3 41 .19 10 3 0 632.0358 ACID C27H22Cl2N4O6S2 NC(=O)COc1cccc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])ccc12 151840 CHEMBL92396 0 576.47 2.75 164.25 7 2 1 7 N 2.94 .07 .26 3 37 .25 8 2 0 575.0143 ACID C25H19Cl2N3O5S2 Oc1cccc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])ccc12 153646 CHEMBL96540 0 607.51 3.52 153.57 8 3 1 13 N 2.58 4.86 2.54 -1.13 2 40 .23 10 3 0 606.1107 ACID C27H28Cl2N4O6S OC(=O)C1=C(COC(=O)Nc2ccc(cc2)N(CCCl)CCCl)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N13 153647 CHEMBL91911 0 664.69 -3.39 244.9 13 5 2 11 N 2.84 5.09 4.69 1.03 1 47 .12 15 6 2 664.1951 ACID C31H32N6O9S CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(=O)C(=C(C)C4=O)NCC5=C(N6[C@H](SC5)[C@H](NC(=O)Cc7ccccc7)C6=O)C(=O)O 153648 CHEMBL433366 0 603.47 2.12 190.87 10 4 1 15 N 2.58 4.86 .95 -3.77 1 39 .17 12 4 1 602.1005 ACID C24H28Cl2N4O8S OC(=O)CCCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)Nc3ccc(cc3)N(CCCl)CCCl 153795 CHEMBL328109 0 435.49 -3.09 161.43 8 4 0 7 N 4.27 8.71 -1.3 -3.82 1 30 .33 9 4 0 435.1464 ZWITTERION C20H25N3O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4onc(CO)c4 154018 CHEMBL94204 0 660.65 -4.78 282.2 15 6 3 13 N 7.19 5.55 3.15 2.62 0 46 .08 17 7 2 660.185 NEUTRAL C28H32N6O11S CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(=O)C(=C(C)C4=O)NCC5=C(N6[C@H](SC5)[C@H](NC(=O)CCCC(=O)O)C6=O)C(=O)O 154226 CHEMBL96775 0 435.49 -2.18 150.43 8 3 0 7 N 4.27 8.46 -.32 -2.84 1 30 .41 9 3 0 435.1464 ACID C20H25N3O6S COc1cc(on1)\C=C\[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 154227 CHEMBL328869 0 463.5 -2.42 167.49 9 3 0 8 N 4.27 8.44 -.66 -3.18 1 32 .28 10 3 0 463.1413 ACID C21H25N3O7S COC(=O)c1cc(on1)\C=C\[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 154380 CHEMBL94892 0 439.91 -1.83 141.2 7 3 0 6 N 4.27 8.36 -.38 -2.91 1 29 .44 8 3 0 439.0969 ACID C19H22ClN3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4onc(Cl)c4 154456 CHEMBL94037 0 405.47 -2.71 141.19 7 3 0 6 N 4.27 8.7 -1.1 -3.61 1 28 .44 8 3 0 405.1358 ZWITTERION C19H23N3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4oncc4 154563 CHEMBL94524 0 405.47 -3 141.2 7 3 0 6 N 4.27 8.86 -.76 -3.27 1 28 .43 8 3 0 405.1358 ZWITTERION C19H23N3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C/c4conc4 154564 CHEMBL329195 0 405.47 -2.57 141.2 7 3 0 6 N 4.27 8.42 -.22 -2.75 1 28 .44 8 3 0 405.1358 ACID C19H23N3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4ccon4 155178 CHEMBL94095 0 417.5 .31 150.97 6 1 0 5 N 4.06 -4.04 -3.44 2 28 .55 7 1 0 417.0817 ACID C19H19N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4cc[n+](C)cc4 155287 CHEMBL94522 0 460.53 -.83 194.07 7 2 0 7 N 4.05 -4.98 -4.38 2 31 .4 9 3 0 460.0875 ACID C20H20N4O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4cc[n+](CC(=O)N)cc4 155312 CHEMBL97532 0 460.53 -.83 194.07 7 2 0 7 N 4.05 -4.98 -4.38 2 31 .4 9 3 0 460.0875 ACID C20H20N4O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4ccc[n+](CC(=O)N)c4 155330 CHEMBL94511 0 431.53 -1.19 170.29 7 3 0 6 N 4.07 8.91 -.48 -2.99 2 29 .48 7 4 0 431.0973 ZWITTERION C20H21N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc(CN)cc4 155343 CHEMBL314329 0 467.56 1.22 150.97 6 1 0 5 N 4.07 .16 -2.86 -2.26 3 32 .44 7 1 0 467.0973 ACID C23H21N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4ccc5cc[n+](C)cc5c4 155345 CHEMBL93766 0 417.5 .31 150.97 6 1 0 5 N 4.06 -4.04 -3.44 2 28 .55 7 1 0 417.0817 ACID C19H19N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4ccc[n+](C)c4 158337 CHEMBL430842 0 770.76 .94 291.14 16 4 2 11 N 2.63 1.7 2.73 -1.76 2 53 .11 18 5 1 770.1589 ACID C32H31FN8O10S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)\c7csc(N)n7 158338 CHEMBL432957 0 842.83 1.22 328.44 18 5 2 13 N 9.07 -1.67 -1.67 2 58 .08 20 6 2 842.18 NEUTRAL C35H35FN8O12S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)\c7csc(N)n7)C(=O)O 158532 CHEMBL95796 0 721.71 2.11 211.62 13 3 2 11 N 2.64 .9 2.41 -2.04 2 51 .23 15 3 1 721.1854 ACID C34H32FN5O10S OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)OCC5=C(N6[C@H](SC5)[C@H](NC(=O)COc7ccccc7)C6=O)C(=O)O)c(F)cc3C1=O 158846 CHEMBL319965 0 721.71 1.66 222.62 13 4 2 10 N 2.65 .9 1.7 -2.75 2 51 .2 15 4 1 721.1854 ACID C34H32FN5O10S OC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)c7ccccc7 158847 CHEMBL431225 0 888.87 1.1 272.11 15 4 2 12 N 2.64 .9 1.23 -3.23 2 63 .13 20 4 1 888.2549 ACID C41H41FN8O12S CCN1CCN(C(=O)NC(C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)COC(=O)N4CCN(CC4)c5cc6N(C=C(C(=O)O)C(=O)c6cc5F)C7CC7)c8ccccc8)C(=O)C1=O 158921 CHEMBL93610 0 814.77 .43 328.44 18 5 2 13 N 2.63 1.42 2.57 -2.93 2 56 .08 20 6 2 814.1487 ACID C33H31FN8O12S2 Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)COC(=O)N4CCN(CC4)c5cc6N(C=C(C(=O)O)C(=O)c6cc5F)C7CC7 158947 CHEMBL95672 0 615.59 .53 202.39 12 3 2 8 N 2.64 .9 .01 -4.44 1 43 .21 14 3 1 615.1435 ACID C27H26FN5O9S OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)OCC5=C(N6[C@H](SC5)[C@H](NC=O)C6=O)C(=O)O)c(F)cc3C1=O 159002 CHEMBL95490 0 813.79 -.2 334.22 17 5 2 13 N 11.4 3.34 3.34 2 56 .08 20 7 2 813.1647 NEUTRAL C33H32FN9O11S2 NC(=O)CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)\c7csc(N)n7 159003 CHEMBL328489 0 654.62 .67 226.18 13 3 2 9 N 2.64 .9 .49 -4.97 1 46 .25 15 3 1 654.1544 ACID C29H27FN6O9S OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)OCC5=C(N6[C@H](SC5)[C@H](NC(=O)CC#N)C6=O)C(=O)O)c(F)cc3C1=O 159004 CHEMBL317778 0 406.41 .25 147.54 8 2 0 8 N 2.67 .32 -3.39 1 28 .46 9 2 0 406.0835 ACID C18H18N2O7S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 159254 CHEMBL100212 0 308.37 3.13 49.41 2 1 0 5 N 12.64 2.81 2.81 2 23 .86 4 1 0 308.1525 NEUTRAL C19H20N2O2 O=C(NCCc1ccccc1)N2[C@@H](Cc3ccccc3)CC2=O 159484 CHEMBL97759 0 308.37 3.19 49.41 2 1 0 4 N 12.11 2.71 2.71 2 23 .88 4 1 0 308.1525 NEUTRAL C19H20N2O2 C[C@@H](NC(=O)N1[C@H](Cc2ccccc2)CC1=O)c3ccccc3 159485 CHEMBL95575 0 322.4 3.71 49.41 2 1 0 5 N 12.11 3.22 3.22 2 24 .85 4 1 0 322.1681 NEUTRAL C20H22N2O2 CC[C@@H](NC(=O)N1[C@@H](Cc2ccccc2)CC1=O)c3ccccc3 159514 CHEMBL99102 0 336.43 4.17 49.41 2 1 0 6 N 12.11 3.73 3.73 2 25 .81 4 1 0 336.1838 NEUTRAL C21H24N2O2 CCC[C@@H](NC(=O)N1[C@@H](Cc2ccccc2)CC1=O)c3ccccc3 159540 CHEMBL96983 0 455.51 1.32 110.57 5 2 0 6 N 4.34 -5.52 -4.92 3 34 .43 7 3 0 455.1845 ACID C27H25N3O4 C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cccc(c3)c4ccc(C[n+]5ccccc5N)cc4 159665 CHEMBL318126 0 298.31 3.01 49.41 2 1 0 3 N 10.76 .32 2.43 2.43 2 22 .89 4 1 0 298.1118 NEUTRAL C17H15FN2O2 Fc1ccc(NC(=O)N2[C@@H](Cc3ccccc3)CC2=O)cc1 159667 CHEMBL95969 0 353.37 2.91 86.44 4 0 0 5 N 2.62 2.62 2 26 .47 7 0 0 353.1376 NEUTRAL C19H19N3O4 CN(Cc1ccccc1[N+](=O)[O-])C(=O)N2[C@@H](Cc3ccccc3)CC2=O 159680 CHEMBL419328 0 334.41 3.51 40.62 2 0 0 5 N 2.9 2.9 2 25 .79 4 0 0 334.1681 NEUTRAL C21H22N2O2 O=C(N(Cc1ccccc1)C2CC2)N3[C@@H](Cc4ccccc4)CC3=O 159681 CHEMBL95914 0 322.4 3.37 40.62 2 0 0 5 N 3.02 3.02 2 24 .79 4 0 0 322.1681 NEUTRAL C20H22N2O2 CCN(Cc1ccccc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 159692 CHEMBL97195 0 310.35 2.79 58.64 3 1 0 4 N 11.19 1.07 2.1 2.1 2 23 .88 5 1 0 310.1317 NEUTRAL C18H18N2O3 COc1ccc(NC(=O)N2[C@@H](Cc3ccccc3)CC2=O)cc1 159694 CHEMBL316458 0 400.47 4.45 49.85 3 0 0 7 N 3.96 3.96 3 30 .44 5 0 0 400.1787 NEUTRAL C25H24N2O3 O=C(N(Cc1ccccc1)OCc2ccccc2)N3[C@@H](Cc4ccccc4)CC3=O 159710 CHEMBL329929 0 324.37 2.86 49.85 3 0 0 5 N 2.63 2.63 2 24 .63 5 0 0 324.1474 NEUTRAL C19H20N2O3 CON(Cc1ccccc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 159711 CHEMBL100368 0 308.37 3.02 40.62 2 0 0 4 N 2.51 2.51 2 23 .82 4 0 0 308.1525 NEUTRAL C19H20N2O2 CN(Cc1ccccc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 159715 CHEMBL319532 0 429.47 .58 110.57 5 2 0 5 N 4.33 -5.36 -4.76 3 32 .46 7 3 0 429.1689 ACID C25H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4c(C[n+]5ccc(N)cc5)cccc4c3 159777 CHEMBL320368 0 280.32 2.8 49.41 2 1 0 3 Y 11.78 .23 2.17 2.17 2 21 .88 4 1 0 280.1212 NEUTRAL C17H16N2O2 O=C(Nc1ccccc1)N2[C@@H](Cc3ccccc3)CC2=O 159805 CHEMBL318482 0 325.36 1.42 71.53 4 1 0 5 N 11.32 5.32 .64 .64 2 24 .84 6 1 0 325.1426 NEUTRAL C18H19N3O3 CO[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O 159826 CHEMBL98395 0 322.4 3.5 40.62 2 0 0 4 N 3.04 3.04 2 24 .81 4 0 0 322.1681 NEUTRAL C20H22N2O2 CN(Cc1ccc(C)cc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 159827 CHEMBL98084 0 353.37 2.91 86.44 4 0 0 5 N 2.28 2.28 2 26 .47 7 0 0 353.1376 NEUTRAL C19H19N3O4 CN(Cc1ccc(cc1)[N+](=O)[O-])C(=O)N2[C@@H](Cc3ccccc3)CC2=O 159834 CHEMBL95813 0 335.4 2.64 62.3 3 1 0 6 N 11.47 5.32 2.16 2.15 2 25 .65 5 1 0 335.1634 NEUTRAL C20H21N3O2 C=CC[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O 159835 CHEMBL95452 0 429.47 .58 110.57 5 2 0 5 N 4.31 -5.36 -4.76 3 32 .46 7 3 0 429.1689 ACID C25H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cc(C[n+]4cccc(N)c4)c5ccccc5c3 159836 CHEMBL95551 0 429.47 .71 110.57 5 2 0 5 N 4.31 -5.36 -4.76 3 32 .46 7 3 0 429.1689 ACID C25H23N3O4 C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cc(C[n+]4ccccc4N)c5ccccc5c3 159865 CHEMBL95260 0 341.43 2.16 87.6 4 1 0 5 N 11.32 5.32 1.23 1.23 2 24 .84 5 1 0 341.1198 NEUTRAL C18H19N3O2S CS[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O 159902 CHEMBL319366 0 429.47 .58 110.57 5 2 0 5 N 4.31 -5.36 -4.76 3 32 .46 7 3 0 429.1689 ACID C25H23N3O4 C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cc(C[n+]4ccc(N)cc4)c5ccccc5c3 160162 CHEMBL95678 0 440.44 4.68 83.13 4 0 0 6 N 3.45 3.45 2 30 .61 6 0 0 440.1018 NEUTRAL C20H19F3N2O4S CN(Cc1ccc(cc1)S(=O)(=O)C(F)(F)F)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 160164 CHEMBL95515 0 424.44 4.58 76.9 3 0 0 6 N 4.28 4.28 2 29 .64 5 0 0 424.1068 NEUTRAL C20H19F3N2O3S CN(Cc1ccc(cc1)[S+]([O-])C(F)(F)F)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 160166 CHEMBL95542 0 376.37 3.96 40.62 2 0 0 5 N 3.36 3.36 2 27 .74 4 0 0 376.1399 NEUTRAL C20H19F3N2O2 CN(Cc1ccc(cc1)C(F)(F)F)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 160175 CHEMBL318197 0 308.37 3.19 49.41 2 1 0 4 N 12.11 2.71 2.71 2 23 .88 4 1 0 308.1525 NEUTRAL C19H20N2O2 C[C@H](NC(=O)N1[C@@H](Cc2ccccc2)CC1=O)c3ccccc3 160178 CHEMBL330647 0 309.36 2.12 62.3 3 1 0 4 N 11.49 5.32 1.62 1.61 2 23 .88 5 1 0 309.1477 NEUTRAL C18H19N3O2 C[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O 160190 CHEMBL319385 0 408.44 5.69 65.92 3 0 1 6 N 4 4 2 28 .46 4 0 1 408.1119 NEUTRAL C20H19F3N2O2S CN(Cc1ccc(SC(F)(F)F)cc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 160269 CHEMBL443216 0 342.82 3.68 40.62 2 0 0 4 N 3.09 3.09 2 24 .8 4 0 0 342.1135 NEUTRAL C19H19ClN2O2 CN(Cc1ccc(Cl)cc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 160270 CHEMBL95941 0 350.45 4.21 40.62 2 0 0 5 N 3.8 3.8 2 26 .76 4 0 0 350.1994 NEUTRAL C22H26N2O2 CC(C)c1ccc(CN(C)C(=O)N2[C@@H](Cc3ccccc3)CC2=O)cc1 160279 CHEMBL316999 0 323.39 2.27 66.64 3 1 0 4 N 4.39 1.32 1.32 2 24 .69 5 2 0 323.1634 NEUTRAL C19H21N3O2 CN(Cc1ccc(N)cc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 160282 CHEMBL316908 0 333.38 2.9 64.41 3 0 0 4 N 2.16 2.16 2 25 .81 5 0 0 333.1477 NEUTRAL C20H19N3O2 CN(Cc1ccc(cc1)C#N)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 160283 CHEMBL318278 0 338.4 3 49.85 3 0 0 5 N 2.4 2.4 2 25 .79 5 0 0 338.163 NEUTRAL C20H22N2O3 COc1ccc(CN(C)C(=O)N2[C@@H](Cc3ccccc3)CC2=O)cc1 160332 CHEMBL431424 0 365.43 2.14 69.72 3 1 0 5 N .25 1.52 1.52 2 27 .83 6 1 0 365.1739 NEUTRAL C21H23N3O3 CN(Cc1ccc(NC(=O)C)cc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O 160340 CHEMBL99409 0 353.37 2.91 86.44 4 0 0 5 N 2.42 2.42 2 26 .47 7 0 0 353.1376 NEUTRAL C19H19N3O4 CN(Cc1cccc(c1)[N+](=O)[O-])C(=O)N2[C@@H](Cc3ccccc3)CC2=O 160341 CHEMBL319173 0 323.39 2.58 62.3 3 1 0 5 N 11.49 5.32 2.13 2.12 2 24 .86 5 1 0 323.1634 NEUTRAL C19H21N3O2 CC[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O 160342 CHEMBL318052 0 309.36 2.12 62.3 3 1 0 4 N 11.49 5.32 1.62 1.61 2 23 .88 5 1 0 309.1477 NEUTRAL C18H19N3O2 C[C@@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O 160593 CHEMBL319392 0 308.37 3.19 49.41 2 1 0 4 N 12.11 2.71 2.71 2 23 .88 4 1 0 308.1525 NEUTRAL C19H20N2O2 C[C@@H](NC(=O)N1[C@@H](Cc2ccccc2)CC1=O)c3ccccc3 160597 CHEMBL318614 0 294.35 3.29 49.41 2 1 0 3 N 11.79 .78 2.7 2.7 2 22 .88 4 1 0 294.1368 NEUTRAL C18H18N2O2 Cc1ccc(NC(=O)N2[C@@H](Cc3ccccc3)CC2=O)cc1 161060 CHEMBL97927 0 295.34 1.66 62.3 3 1 0 4 N 11.48 5.32 1.08 1.08 2 22 .87 5 1 0 295.1321 NEUTRAL C17H17N3O2 O=C(NCc1ccncc1)N2[C@@H](Cc3ccccc3)CC2=O 161098 CHEMBL98466 0 295.34 1.66 62.3 3 1 0 4 N 11.68 4.89 1.17 1.17 2 22 .87 5 1 0 295.1321 NEUTRAL C17H17N3O2 O=C(NCc1cccnc1)N2[C@@H](Cc3ccccc3)CC2=O 161099 CHEMBL317803 0 295.34 1.88 62.3 3 1 0 4 N 11.51 4.62 1.2 1.2 2 22 .88 5 1 0 295.1321 NEUTRAL C17H17N3O2 O=C(NCc1ccccn1)N2[C@@H](Cc3ccccc3)CC2=O 161100 CHEMBL97987 0 286.37 3.09 49.41 2 1 0 3 N 12.6 2.69 2.69 1 21 .87 4 1 0 286.1681 NEUTRAL C17H22N2O2 O=C(NC1CCCCC1)N2[C@@H](Cc3ccccc3)CC2=O 163691 CHEMBL316870 0 446.45 2.15 128.3 8 1 0 10 N 9.83 .71 .71 1 32 .33 10 1 0 446.1689 NEUTRAL C22H26N2O8 C[C@@H]1[C@@H](N2[C@@H]([C@H](NC(=O)OCc3ccccc3)C2=O)C1=O)C(=O)OCOC(=O)C(C)(C)C 163785 CHEMBL98087 0 448.47 1.15 131.47 8 2 0 10 N 12.11 1.94 1.94 1 32 .31 10 2 0 448.1846 NEUTRAL C22H28N2O8 C[C@H]1C(O)[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)C(C)(C)C 163805 CHEMBL97864 0 615.63 .14 191.95 10 3 1 11 N 9.44 1.25 1.25 1 44 .13 15 3 1 615.254 NEUTRAL C29H37N5O10 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3C(O)[C@H](C)[C@@H](N3C2=O)C(=O)OCOC(=O)C(C)(C)C)c4ccccc4)C(=O)C1=O 163898 CHEMBL420093 0 490.5 1.53 137.53 9 1 0 12 N 11.95 2.07 2.07 1 35 .26 11 1 1 490.1951 NEUTRAL C24H30N2O9 C[C@H]1C(OC(=O)C)[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C(C)(C)C 164834 CHEMBL321935 0 341.36 .44 113.37 7 2 0 7 N 12.08 -1.83 -1.83 0 24 .39 8 2 0 341.1475 NEUTRAL C16H23NO7 C[C@@H](O)[C@@H]1[C@H]2C(O)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C 164895 CHEMBL101357 0 445.47 1.56 115.37 6 3 0 4 N 4.3 12.04 .08 -2.42 3 33 .53 8 3 0 445.1638 ZWITTERION C25H23N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C4=NCCCN4)c5oc6ccccc6c5c3 164925 CHEMBL101395 0 419.43 1.47 126.86 5 4 0 5 N 4.24 11.39 -1.4 -3.9 3 31 .28 8 4 0 419.1481 ZWITTERION C23H21N3O5 CNC(=N)c1cc(cc2c1oc3ccccc23)C4=C(N5[C@H](C4)[C@@H]([C@@H](C)O)C5=O)C(=O)O 164946 CHEMBL449404 0 405.4 1.27 140.85 5 4 0 4 N 4.24 10.79 -1.67 -4.17 3 30 .29 8 5 0 405.1325 ZWITTERION C22H19N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C(=N)N)c4oc5ccccc5c4c3 164948 CHEMBL317002 0 433.46 1.68 118.07 5 3 0 5 N 4.24 11.7 -1.25 -3.74 3 32 .32 8 3 0 433.1638 ZWITTERION C24H23N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C(=N)N(C)C)c4oc5ccccc5c4c3 165030 CHEMBL321280 0 431.44 1.5 115.37 6 3 0 4 N 4.3 9.56 -.25 -2.75 3 32 .54 8 3 0 431.1481 ZWITTERION C24H21N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C4=NCCN4)c5oc6ccccc6c5c3 165089 CHEMBL329734 0 457.48 1.33 102.62 4 1 0 4 N 4.23 -2.85 -2.25 4 34 .37 8 1 0 457.1638 ACID C26H23N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cc(c4[n+](C)ccn4C)c5oc6ccccc6c5c3 165090 CHEMBL101548 0 459.49 .33 100.06 5 1 0 4 N 4.24 -6.63 -6.03 3 34 .45 8 1 0 459.1794 ACID C26H25N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cc(C4=[N+](C)CCN4C)c5oc6ccccc6c5c3 201408 CHEMBL331490 0 427.53 6.15 38.77 3 0 1 10 N .65 6.47 6.47 3 32 .29 4 0 1 427.2147 NEUTRAL C28H29NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OCC=C)cc4 201435 CHEMBL332985 0 413.55 6.95 29.54 2 0 1 9 N .4 7.25 7.25 3 31 .36 3 0 1 413.2355 NEUTRAL C28H31NO2 CCCc1ccc(cc1)[C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 201447 CHEMBL434610 0 429.55 6.45 38.77 3 0 1 10 N .37 7.08 7.08 3 32 .28 4 0 1 429.2304 NEUTRAL C28H31NO3 COc1ccc(cc1)[C@@H]2[C@H](CCCCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 201464 CHEMBL332996 0 297.35 3.13 38.77 3 0 0 4 N .41 3.54 3.54 2 22 .81 4 0 0 297.1365 NEUTRAL C18H19NO3 COc1ccc(cc1)[C@@H]2[C@H](C)C(=O)N2c3ccc(OC)cc3 201465 CHEMBL121994 0 443.58 6.9 38.77 3 0 1 11 N .38 7.59 7.59 3 33 .24 4 0 1 443.246 NEUTRAL C29H33NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCCCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 201580 CHEMBL120853 0 354.36 2.8 95.94 5 2 0 5 N 4.3 1.92 -.91 2 26 .81 7 2 0 354.1216 ACID C19H18N2O5 C[C@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O 201582 CHEMBL122624 0 387.47 5.31 49.77 3 1 1 7 N 10.2 .42 5.81 5.81 3 29 .56 4 1 1 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(O)cc4 201583 CHEMBL410141 0 401.5 5.53 38.77 3 0 1 8 N 6.36 6.36 3 30 .47 4 0 1 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4cccc(OC)c4 201584 CHEMBL331171 0 417.56 6.09 54.84 3 0 1 8 N .28 6.15 6.15 3 30 .33 3 0 1 417.1762 NEUTRAL C26H27NO2S COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(SC)cc4 201585 CHEMBL433186 0 401.5 5.53 38.77 3 0 1 8 N .33 5.99 5.99 3 30 .47 4 0 1 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4cccc(OC)c4 201605 CHEMBL122282 0 128.13 -.71 49.41 2 1 0 0 Y 13.08 -1.27 -1.27 0 9 .44 4 1 0 128.0586 NEUTRAL C5H8N2O2 CNC(=O)N1CCC1=O 201608 CHEMBL332366 0 340.33 2.34 95.94 5 2 0 5 N 4.3 1.38 -1.44 2 25 .82 7 2 0 340.1059 ACID C18H16N2O5 OC(=O)c1ccc(O[C@@H]2CC(=O)N2C(=O)NCc3ccccc3)cc1 201676 CHEMBL431480 0 401.5 5.53 38.77 3 0 1 8 N .33 5.99 5.99 3 30 .47 4 0 1 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4cccc(OC)c4 201683 CHEMBL123237 0 186.17 -.67 75.71 4 1 0 2 N 12.82 -1.46 -1.46 0 13 .46 6 1 0 186.0641 NEUTRAL C7H10N2O4 CNC(=O)N1[C@@H](CC1=O)OC(=O)C 201684 CHEMBL122963 0 200.19 -.32 75.71 4 1 0 3 N 12.83 -.95 -.95 0 14 .5 6 1 0 200.0797 NEUTRAL C8H12N2O4 CCNC(=O)N1[C@@H](CC1=O)OC(=O)C 201685 CHEMBL124107 0 228.25 .66 75.71 4 1 0 5 N 12.82 .07 .07 0 16 .43 6 1 0 228.111 NEUTRAL C10H16N2O4 CCCCNC(=O)N1[C@@H](CC1=O)OC(=O)C 201689 CHEMBL122999 0 416.47 5.44 75.36 4 0 1 8 N 5.64 5.64 3 31 .28 6 0 1 416.1736 NEUTRAL C25H24N2O4 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(cc4)[N+](=O)[O-] 201726 CHEMBL123533 0 403.54 5.91 68.34 3 1 1 7 N 6.4 .12 5.95 5.05 3 29 .39 3 0 1 403.1606 ACID C25H25NO2S COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccc(S)cc4 201727 CHEMBL122733 0 449.56 5.08 72.06 4 0 1 8 N 5.16 5.16 3 32 .45 5 0 1 449.1661 NEUTRAL C26H27NO4S COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(cc4)S(=O)(=O)C 201732 CHEMBL122618 0 407.55 6.21 38.77 3 0 1 8 N .38 7.04 7.04 2 30 .49 4 0 1 407.246 NEUTRAL C26H33NO3 COc1ccc(cc1)[C@@H]2[C@H](CCCC3CCCCC3)C(=O)N2c4ccc(OC)cc4 201743 CHEMBL122408 0 129.11 -.65 55.4 3 1 0 2 Y 13.41 -.99 -.99 0 9 .4 4 1 0 129.0426 NEUTRAL C5H7NO3 CC(=O)OC1CC(=O)N1 201753 CHEMBL122814 0 389.46 5.76 29.54 2 0 1 7 N .19 6.08 6.08 3 29 .48 3 0 1 389.1791 NEUTRAL C25H24FNO2 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(F)cc4 201941 CHEMBL333330 0 328.36 -.22 141.26 6 1 0 3 N 2.36 2.07 1.14 -2.59 1 21 .76 7 1 0 328.0188 ACID C12H12N2O5S2 C[C@]1(\C=C\c2cncs2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)O 201946 CHEMBL333078 Ro-481220 0 270.26 -.61 123.91 6 1 0 2 N 2.2 .62 -3.12 0 18 .53 7 1 0 270.031 ACID C10H10N2O5S C[C@]1(\C=C/C#N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O 202018 CHEMBL122983 0 394.46 4.46 75.71 4 1 0 6 N 12.68 3.27 3.27 2 29 .58 6 1 0 394.1893 NEUTRAL C23H26N2O4 C[C@@H]1[C@@H](Oc2ccc(cc2)C(=O)C(C)(C)C)N(C(=O)NCc3ccccc3)C1=O 202042 CHEMBL333734 0 276.29 1.38 75.71 4 1 0 4 N 12.69 .71 .71 1 20 .67 6 1 0 276.111 NEUTRAL C14H16N2O4 C[C@H]1[C@@H](OC(=O)C)N(C(=O)NCc2ccccc2)C1=O 202043 CHEMBL123455 0 262.26 1.37 75.71 4 1 0 3 N 11.78 .52 .52 1 19 .66 6 1 0 262.0954 NEUTRAL C13H14N2O4 C[C@H]1[C@@H](OC(=O)C)N(C(=O)Nc2ccccc2)C1=O 202044 CHEMBL333117 0 292.29 1.48 95.94 5 2 0 4 N 4.3 .61 -2.21 1 21 .82 7 2 0 292.1059 ACID C14H16N2O5 CC(C)NC(=O)N1[C@@H](CC1=O)Oc2ccc(cc2)C(=O)O 202138 CHEMBL334176 0 326.3 2.33 95.94 5 2 0 4 N 4.3 1.2 -1.62 2 24 .84 7 2 0 326.0903 ACID C17H14N2O5 OC(=O)c1ccc(O[C@@H]2CC(=O)N2C(=O)Nc3ccccc3)cc1 202166 CHEMBL123589 0 262.26 1.37 75.71 4 1 0 3 N 11.78 .52 .52 1 19 .66 6 1 0 262.0954 NEUTRAL C13H14N2O4 C[C@@H]1[C@@H](OC(=O)C)N(C(=O)Nc2ccccc2)C1=O 202182 CHEMBL122575 0 354.36 2.8 95.94 5 2 0 5 N 4.3 1.92 -.91 2 26 .81 7 2 0 354.1216 ACID C19H18N2O5 C[C@@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O 202203 CHEMBL122071 0 214.22 .06 75.71 4 1 0 3 N 12.52 -.6 -.6 0 15 .53 6 1 0 214.0954 NEUTRAL C9H14N2O4 CC(C)NC(=O)N1[C@@H](CC1=O)OC(=O)C 202213 CHEMBL331459 0 394.46 4.46 75.71 4 1 0 6 N 12.68 3.27 3.27 2 29 .58 6 1 0 394.1893 NEUTRAL C23H26N2O4 C[C@H]1[C@@H](Oc2ccc(cc2)C(=O)C(C)(C)C)N(C(=O)NCc3ccccc3)C1=O 202233 CHEMBL122296 0 276.29 1.38 75.71 4 1 0 4 N 12.69 .71 .71 1 20 .67 6 1 0 276.111 NEUTRAL C14H16N2O4 C[C@@H]1[C@@H](OC(=O)C)N(C(=O)NCc2ccccc2)C1=O 202236 CHEMBL331210 0 262.26 .92 75.71 4 1 0 4 N 12.68 .17 .17 1 19 .65 6 1 0 262.0954 NEUTRAL C13H14N2O4 CC(=O)O[C@@H]1CC(=O)N1C(=O)NCc2ccccc2 202470 CHEMBL123029 0 318.3 -.92 152.44 7 2 0 5 N 2.38 .22 -3.51 0 21 .49 9 3 0 318.0522 ACID C11H14N2O7S C[C@]1(\C=C\COC(=O)N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O 202500 CHEMBL124960 0 287.29 -.76 117.2 6 1 0 3 N 2.34 .58 -3.15 0 19 .54 7 1 0 287.0464 ACID C11H13NO6S CC(=O)\C=C/[C@@]1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O 202501 CHEMBL124961 0 288.28 -1.49 143.22 6 2 0 3 N 2.34 -.11 -3.84 0 19 .48 8 3 0 288.0416 ACID C10H12N2O6S C[C@]1(\C=C/C(=O)N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O 202724 CHEMBL122741 0 404.39 -1.94 155.96 9 1 0 7 N 3.8 -2.86 -6.44 0 27 .38 11 1 1 404.089 ACID C15H20N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)C(C)S2(=O)=O)C(=O)N(C)CC(=O)O 202759 CHEMBL421645 0 359.39 -.44 115.43 7 0 0 6 N -1.06 -1.06 0 24 .47 8 0 0 359.1039 NEUTRAL C15H21NO7S CO[C@@H]1[C@@H]2N(C1=O)C(=C(CC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 202760 CHEMBL123761 0 475.5 -.74 204.55 12 1 1 9 N 2.52 -1.63 -5.34 1 31 .27 13 1 1 475.0832 ACID C16H21N5O8S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3CC(=O)O)CS2(=O)=O)C(=O)OC(C)(C)C 202830 CHEMBL123238 0 524.54 1.09 173.98 10 2 1 11 N 3.81 -.48 -4.04 1 36 .32 12 2 1 524.1465 ACID C23H28N2O10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CS2(=O)=O)C(=O)OC(C)(C)C 202930 CHEMBL122209 0 317.32 -.28 126.43 7 1 0 5 N 2.23 1.8 -1.94 0 21 .42 8 1 0 317.0569 ACID C12H15NO7S CCOC(=O)\C=C/[C@@]1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O 202979 CHEMBL123481 0 C15H17N2O5S.CF3O3S C[C@]1(\C=C\C[n+]2ccccc2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)O.[O-]S(=O)(=O)C(F)(F)F 203139 CHEMBL333759 0 515.52 -1.77 216.73 12 2 2 6 N 3.71 -3.56 -7.14 0 34 .3 14 2 1 515.0781 ACID C18H21N5O9S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N4CCCC4C(=O)O 203146 CHEMBL421463 0 545.59 -1.21 205.73 12 1 2 9 N 7.69 -2.25 -2.42 0 36 .21 14 1 1 545.125 NEUTRAL C20H27N5O9S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N(C)CC(=O)OC(C)(C)C 203226 CHEMBL122592 0 433.43 -.58 161.95 10 1 0 10 N 4.38 -.79 -3.74 0 29 .35 11 1 1 433.1043 ACID C17H23NO10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)CCC(=O)O)CS2(=O)=O)C(=O)OC(C)(C)C 203309 CHEMBL333451 0 481.48 -.74 167.99 9 2 0 9 N 3.8 -2.1 -5.68 1 33 .43 12 2 1 481.1155 ACID C20H23N3O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)NCc3ccccc3)CS2(=O)=O)C(=O)N(C)CC(=O)O 203310 CHEMBL124606 0 452.44 -.65 155.97 9 1 0 8 N 3.8 -1.62 -5.2 1 31 .4 11 1 1 452.089 ACID C19H20N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)c3ccccc3)CS2(=O)=O)C(=O)N(C)CC(=O)O 203369 CHEMBL332778 0 494.47 .14 184.03 10 2 0 9 N 3.73 -1.29 -6.04 1 34 .35 12 2 1 494.0995 ACID C21H22N2O10S CC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)c3ccc(cc3)C(=O)O)CS2(=O)=O)C(=O)N(C)CC(=O)O 203370 CHEMBL122041 0 388.39 -1.16 146.73 8 1 0 7 N 3.8 -2.79 -6.37 0 26 .42 10 1 0 388.094 ACID C15H20N2O8S CC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CC(=O)O 203374 CHEMBL123475 0 441.48 -.58 167.85 9 1 0 7 N 3.8 2.83 -2.42 -6 1 29 .43 10 1 0 441.0664 ACID C17H19N3O7S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3ccccn3)CS2(=O)=O)C(=O)N(C)CC(=O)O 203375 CHEMBL332845 0 475.47 -2.81 176.27 10 1 0 10 N 4.3 -4.28 -7.45 0 32 .26 13 1 1 475.1261 ACID C18H25N3O10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CC(=O)N(C)CCC(=O)O 203386 CHEMBL122500 0 251.67 1.26 57.61 3 1 0 1 Y 4.08 -.28 -3.13 1 17 .6 4 1 0 251.0349 ACID C12H10ClNO3 OC(=O)c1ccc2C(Cl)CC3CC(=O)N3c2c1 203387 CHEMBL338512 0 284.11 1.9 57.61 3 1 0 2 Y 4.25 1.25 -1.6 1 16 .67 4 1 0 282.9844 ACID C11H10BrNO3 Cc1ccc(cc1N2CC(Br)C2=O)C(=O)O 203405 CHEMBL122225 0 416.4 -2.02 155.96 9 1 0 6 N 4.35 -3.8 -6.77 0 28 .38 11 1 1 416.089 ACID C16H20N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCC(C3)C(=O)O 203409 CHEMBL125882 0 388.39 -2.43 138.89 8 1 0 5 N -4.09 -4.09 0 26 .41 10 1 0 388.094 NEUTRAL C15H20N2O8S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCC(O)C3 203410 CHEMBL435611 0 466.46 -.74 155.96 9 1 0 9 N 3.78 -1.77 -5.33 1 32 .37 11 1 1 466.1046 ACID C20H22N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(CC(=O)O)Cc3ccccc3 203417 CHEMBL331498 0 489.48 -2.36 216.73 12 2 1 7 N 3.8 -3.58 -7.32 0 32 .28 14 2 1 489.0624 ACID C16H19N5O9S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N(C)CC(=O)O 203436 CHEMBL333570 0 432.4 -2.81 176.19 10 2 0 6 N 3.5 -3.93 -7.45 0 29 .33 12 2 1 432.0839 ACID C16H20N2O10S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CC(O)CC3C(=O)O 203517 CHEMBL123153 0 471.51 -1.39 179.43 10 1 0 5 N 7.69 -3.25 -3.42 0 31 .37 12 1 1 471.0882 NEUTRAL C17H21N5O7S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N4CCCC4 203543 CHEMBL331287 0 409.41 1.02 135.66 8 1 0 7 N 4.1 -.86 -3.78 1 28 .52 9 1 0 409.0831 ACID C18H19NO8S CCC1=C(N2[C@@H]([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OCc3ccc(cc3)C(=O)O 203544 CHEMBL121860 0 451.45 1.02 152.72 9 1 0 9 N 4.1 -1.12 -4.04 1 31 .43 10 1 0 451.0937 ACID C20H21NO9S CC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(cc3)C(=O)O 203551 CHEMBL431677 0 503.51 -2.12 216.73 12 2 2 8 N 4.37 -3.78 -7.06 0 33 .27 14 2 1 503.0781 ACID C17H21N5O9S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N(C)CCC(=O)O 203584 CHEMBL340462 0 474.51 -.47 185.42 11 1 1 7 N 7.69 -1.13 -1.31 0 31 .29 12 1 1 474.0879 NEUTRAL C17H22N4O8S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)OC(C)(C)C 203622 CHEMBL332235 0 528.53 1.08 155.97 9 1 1 9 N 3.73 -.3 -3.33 2 37 .37 11 1 1 528.1203 ACID C25H24N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)c3ccc(cc3)C(=O)O)CS2(=O)=O)C(=O)N(C)Cc4ccccc4 203629 CHEMBL334097 0 446.46 -2.12 198.56 11 1 1 7 N 3.8 .66 -3.81 -7.39 1 29 .36 13 1 1 446.0678 ACID C14H18N6O7S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)N(C)CC(=O)O 203631 CHEMBL434635 0 546.57 -1.48 224.86 13 1 2 11 N 2.52 -2.74 -6.45 1 36 .19 15 1 1 546.1203 ACID C19H26N6O9S2 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3CC(=O)O)CS2(=O)=O)C(=O)N(C)CC(=O)OC(C)(C)C 203980 CHEMBL125999 0 223.2 1.49 57.61 3 1 0 2 Y 4.25 .64 -2.21 1 16 .77 4 1 0 223.0645 ACID C11H10FNO3 Cc1ccc(cc1N2CC(F)C2=O)C(=O)O 203998 CHEMBL333494 0 217.22 1.28 57.61 3 1 0 1 Y 4.24 -.12 -2.88 1 16 .72 4 1 0 217.0739 ACID C12H11NO3 OC(=O)c1ccc2CCC3CC(=O)N3c2c1 204057 CHEMBL124880 0 205.21 1.21 57.61 3 1 0 2 Y 4.25 .66 -2.09 1 15 .74 4 1 0 205.0739 ACID C11H11NO3 Cc1ccc(cc1N2CCC2=O)C(=O)O 204092 CHEMBL125658 0 235.21 .99 57.61 3 1 0 1 Y 4.05 -.19 -3.13 1 17 .74 4 1 0 235.0645 ACID C12H10FNO3 OC(=O)c1ccc2C(F)CC3CC(=O)N3c2c1 206802 CHEMBL125870 0 638.72 .04 332.16 15 6 3 11 N 2.38 2.34 -4.59 -5.02 2 42 .05 16 9 2 638.1274 ACID C23H28N9O7S3 CC[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O 207004 CHEMBL127934 0 666.77 1.02 332.16 15 6 3 13 N 2.38 2.34 -4.27 -4.7 2 44 .04 16 9 2 666.1587 ACID C25H32N9O7S3 CCCC[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O 207080 CHEMBL127315 0 650.73 .18 332.16 15 6 3 11 N 2.38 2.34 -2.59 -3.02 2 43 .05 16 9 2 650.1274 ACID C24H28N9O7S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)[n+]3C4CC4)\c5cnc(N)s5)C(=O)O 207081 CHEMBL339520 0 652.75 .56 332.16 15 6 3 12 N 2.38 2.34 -4.48 -4.91 2 43 .05 16 9 2 652.143 ACID C24H30N9O7S3 CCC[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O 207099 CHEMBL125409 0 607.68 .89 289.13 14 4 2 10 N 2.73 2.34 1.01 -3.76 2 40 .1 14 5 1 607.0978 ACID C23H25N7O7S3 Cc1cc(C)nc(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)n1 207100 CHEMBL126720 0 594.64 .12 315.15 15 5 2 10 N 2.39 3.81 .07 -4.7 2 39 .08 15 7 2 594.0774 ACID C21H22N8O7S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nccc(N)n3)\c4cnc(N)s4)C(=O)O 207101 CHEMBL125736 0 595.63 .62 309.36 15 5 2 10 N 1.28 6.64 -.65 -5.68 2 39 .08 15 6 2 595.0614 ACID C21H21N7O8S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nccc(O)n3)\c4cnc(N)s4)C(=O)O 207121 CHEMBL126358 0 624.69 -.31 332.16 15 6 3 10 N 2.38 2.34 -4.5 -4.93 2 41 .05 16 9 2 624.1117 ACID C22H26N9O7S3 C[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O 207122 CHEMBL127403 0 622.72 .95 280.12 13 4 2 10 N 2.48 2.34 -2.03 -2.45 2 41 .07 14 5 1 622.1212 ACID C24H28N7O7S3 Cc1cc(C)[n+](C)c(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)n1 207129 CHEMBL123896 0 639.71 -.8 344.19 16 7 3 11 N 2.37 2.34 -3.83 -4.25 2 42 .04 17 10 2 639.1226 ACID C22H27N10O7S3 CN[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O 207130 CHEMBL123689 0 625.68 -1.01 358.17 16 7 3 10 N 2.37 2.34 -4.2 -4.62 2 41 .03 17 11 2 625.107 ACID C21H25N10O7S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)[n+]3N)\c4cnc(N)s4)C(=O)O 207137 CHEMBL125245 0 609.66 -.09 341.17 16 6 3 10 N 2.38 5.23 -.52 -5.27 2 40 .07 16 9 2 609.0883 ACID C21H23N9O7S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)n3)\c4cnc(N)s4)C(=O)O 207172 CHEMBL127316 0 662.74 1.18 297.3 14 5 2 11 N 2.42 2.34 -1.14 3 44 .05 16 6 2 662.1274 ACID C25H28N9O7S3 CNc1cc2[n+](ccn2C)c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)n1 207202 CHEMBL129002 0 662.74 .98 311.29 14 5 2 11 N 2.42 2.34 -1.66 3 44 .05 16 7 2 662.1274 ACID C25H28N9O7S3 CCn1cc[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(N)cc12 207208 CHEMBL338167 0 685.77 2.12 306.14 14 5 2 11 N 2.38 2.34 -1.37 -1.79 3 46 .05 15 7 2 685.1321 ACID C28H29N8O7S3 C[n+]1c(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)nc(N)cc1c5ccccc5 207243 CHEMBL338128 0 664.72 -.1 350.2 16 6 3 10 N 2.36 2.34 -2.31 3 44 .04 18 9 2 664.1179 ACID C23H26N11O7S3 Cn1c(N)n[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(N)cc12 207265 CHEMBL332878 0 609.68 .31 306.14 14 5 2 10 N 2.39 2.34 -3.18 -3.61 2 40 .06 15 7 2 609.1008 ACID C22H25N8O7S3 C[n+]1ccc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O 207289 CHEMBL124851 0 699.8 2.29 306.14 14 5 2 12 N 2.39 2.34 -1.59 -2.01 3 47 .05 15 7 2 699.1478 ACID C29H31N8O7S3 C[n+]1cc(Cc2ccccc2)c(N)nc1SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O 207304 CHEMBL414240 0 685.77 1.83 306.14 14 5 2 11 N 2.38 2.34 -1.43 -1.85 3 46 .05 15 7 2 685.1321 ACID C28H29N8O7S3 C[n+]1cc(c(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)c5ccccc5 207317 CHEMBL127526 0 579.63 .32 289.13 14 4 2 10 N 2.63 2.34 .39 -4.38 2 38 .1 14 5 1 579.0665 ACID C21H21N7O7S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3ncccn3)\c4cnc(N)s4)C(=O)O 207318 CHEMBL127381 0 611.63 .92 329.59 16 6 3 10 N 1.07 8.74 -1.77 -7.3 2 40 .07 16 7 2 611.0563 ZWITTERION C21H21N7O9S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(O)cc(O)n3)\c4cnc(N)s4)C(=O)O 207323 CHEMBL127838 0 664.76 1 332.16 15 6 3 10 N 2.38 2.34 -1.75 -2.17 2 44 .04 16 9 2 664.143 ACID C25H30N9O7S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)c4CCCCc4[n+]3N)\c5cnc(N)s5)C(=O)O 207324 CHEMBL127215 0 650.73 .54 332.16 15 6 3 10 N 2.38 2.34 -2.27 -2.7 2 43 .04 16 9 2 650.1274 ACID C24H28N9O7S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)c4CCCc4[n+]3N)\c5cnc(N)s5)C(=O)O 207325 CHEMBL421465 0 610.67 -.38 332.16 15 6 3 10 N 2.37 2.34 -2.87 -3.3 2 40 .04 16 9 2 610.0961 ACID C21H24N9O7S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc[n+]3N)\c4cnc(N)s4)C(=O)O 207354 CHEMBL340841 0 677.76 .85 324.18 15 5 2 10 N 2.37 2.34 -1.47 3 45 .05 17 7 2 677.1383 ACID C25H29N10O7S3 Cc1n[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(N)c(C)c2n1C 207391 CHEMBL330877 0 663.73 .59 324.18 15 5 2 10 N 2.36 2.34 -2.28 3 44 .05 17 7 2 663.1226 ACID C24H27N10O7S3 Cc1c(N)nc(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)[n+]5ncn(C)c15 207395 CHEMBL124037 0 652.75 .6 318.17 15 6 3 12 N 2.39 2.34 -4.02 -4.44 2 43 .05 16 8 2 652.143 ACID C24H30N9O7S3 CCNc1cc(N)nc(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)[n+]1C 207396 CHEMBL126944 0 676.77 1.54 288.51 14 4 2 11 N 2.41 2.34 -1.18 3 45 .06 16 5 1 676.143 ACID C26H30N9O7S3 CN(C)c1cc2[n+](ccn2C)c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)n1 207456 CHEMBL123610 0 639.7 .42 315.37 15 5 2 11 N 2.36 2.34 -3.08 -3.5 2 42 .06 16 7 2 639.1114 ACID C23H27N8O8S3 COc1cc(N)nc(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)[n+]1C 207476 CHEMBL330555 0 714.82 2.24 332.16 15 6 3 11 N 2.36 2.34 -1.58 -2.01 3 48 .04 16 9 2 714.1587 ACID C29H32N9O7S3 Cc1cccc(C)c1[n+]2c(N)cc(N)nc2SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O 207477 CHEMBL124857 0 714.82 2.24 332.16 15 6 3 11 N 2.37 2.34 -1.58 -2.01 3 48 .04 16 9 2 714.1587 ACID C29H32N9O7S3 Cc1ccc(c(C)c1)[n+]2c(N)cc(N)nc2SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O 207478 CHEMBL124978 0 721.21 1.93 332.16 15 6 3 11 N 2.36 2.34 -2.01 -2.43 3 47 .04 16 9 2 720.0884 ACID C27H27ClN9O7S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)[n+]3c4ccc(Cl)cc4)\c5cnc(N)s5)C(=O)O 207479 CHEMBL123860 0 594.66 .52 280.12 13 4 2 10 N 2.48 2.34 -2.87 -3.29 2 39 .07 14 5 1 594.0899 ACID C22H24N7O7S3 C[n+]1cccnc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O 207505 CHEMBL338749 0 664.71 .51 331.52 15 6 3 10 N 2.4 2.34 -2.81 3 44 .04 17 8 2 664.1066 ACID C24H26N9O8S3 Cn1c(O)c[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(N)cc12 207545 CHEMBL125048 0 626.66 .7 320.58 15 6 3 10 N -1.54 6.7 -3.72 -6.01 2 41 .05 16 7 2 626.0798 ACID C22H24N7O9S3 C[n+]1c(O)cc(O)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O 207607 CHEMBL124996 0 649.7 .11 324.18 15 5 2 10 N 2.36 2.34 -2.52 3 43 .05 17 7 2 649.107 ACID C23H25N10O7S3 Cn1cn[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(N)cc12 207609 CHEMBL123509 0 718.8 1.23 297.74 15 4 2 11 N 2.42 2.34 -1.4 3 48 .05 17 5 1 718.1536 ACID C28H32N9O8S3 Cn1cc[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(cc12)N6CCOCC6 207625 CHEMBL124919 0 702.76 1.03 352.39 16 7 3 11 N 2.36 2.34 -3.31 -3.74 3 47 .04 17 10 2 702.1223 ACID C27H28N9O8S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)[n+]3c4ccc(O)cc4)\c5cnc(N)s5)C(=O)O 207626 CHEMBL330899 0 686.76 1.27 332.16 15 6 3 11 N 2.37 2.34 -2.68 -3.1 3 46 .04 16 9 2 686.1274 ACID C27H28N9O7S3 CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)[n+]3c4ccccc4)\c5cnc(N)s5)C(=O)O 207627 CHEMBL332672 0 650.73 .18 332.16 15 6 3 11 N 2.37 2.34 -3.03 -3.45 2 43 .05 16 9 2 650.1274 ACID C24H28N9O7S3 C\C=C\[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O 208377 CHEMBL124701 0 366.37 -1.7 157.25 7 4 0 7 N 4.45 10.51 -4.27 -6.77 0 26 .24 10 5 0 366.1539 ZWITTERION C16H22N4O6 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C(=N)COC(=O)N 208413 CHEMBL339024 0 653.56 -1.95 362.64 17 8 3 10 N -.24 1.32 .18 -4.99 3 44 .04 21 9 2 653.0595 ACID C21H19N9O12S2 C[C@@H]1[C@H](NC(=O)\C(=N/OCC(=O)NNC(=O)c2nc3cc(O)c(O)cc3nc2C(=O)O)\c4csc(N)n4)C(=O)N1S(=O)(=O)O 208414 CHEMBL445378 0 652.62 -1.24 319.26 15 6 3 11 N 2.89 11.4 -1.81 -5.57 2 44 .09 20 7 2 652.1118 ZWITTERION C22H24N10O10S2 CN1C(=O)N(N=C1c2cc(O)c(O)cn2)S(=O)(=O)NC(=C)N3C[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O 208516 CHEMBL332833 0 695.72 -1.06 365.25 17 6 3 11 N 2.36 1.95 -.46 -5.47 2 45 .07 17 7 2 695.0233 ACID C24H21N7O10S4 Cc1nc(SCC2=C(N3[C@H](CS2)[C@H](NC(=O)\C(=N/OCC4=CC(=O)C(=CN4O)O)\c5csc(N)n5)C3=O)C(=O)O)sc1C(=O)O 208517 CHEMBL338086 0 565.53 .33 278.65 13 6 3 8 N -.23 1.46 .49 -4.09 3 38 .07 15 7 2 565.0573 ACID C21H19N5O10S2 C[C@@H]1[C@H](NC(=O)\C(=N/OCc2cc3cc(O)c(O)cc3cc2C(=O)O)\c4csc(N)n4)C(=O)N1S(=O)(=O)O 208537 CHEMBL125785 0 460.53 -.83 194.07 7 2 0 7 N 4.05 -4.98 -4.38 2 31 .4 9 3 0 460.0875 ACID C20H20N4O5S2 C[C@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4cc[n+](CC(=O)N)cc4 208885 CHEMBL127145 0 280.32 -3.36 89.87 5 3 0 3 N 4.4 10.33 -3.2 -5.7 0 20 .47 6 3 0 280.1423 ZWITTERION C14H20N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3CCNCC3 208897 CHEMBL125355 0 266.29 -3.75 89.87 5 3 0 3 N 4.39 10.31 -3.25 -5.75 0 19 .46 6 3 0 266.1267 ZWITTERION C13H18N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@H]3CCNC3 208898 CHEMBL126612 0 266.29 -3.75 89.87 5 3 0 3 N 4.39 10.31 -3.25 -5.75 0 19 .46 6 3 0 266.1267 ZWITTERION C13H18N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3CCNC3 208929 CHEMBL338188 0 266.29 -3.75 89.87 5 3 0 3 N 4.39 10.31 -3.25 -5.75 0 19 .46 6 3 0 266.1267 ZWITTERION C13H18N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCNC3 208930 CHEMBL126532 0 252.27 -4.2 89.87 5 3 0 3 N 4.3 10.97 -3.3 -5.8 0 18 .44 6 3 0 252.111 ZWITTERION C12H16N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3CNC3 208987 CHEMBL338251 0 307.34 -1.07 93.44 6 2 0 4 N 4.45 12.16 -6.24 -8.74 0 22 .39 7 2 0 307.1532 ZWITTERION C15H21N3O4 C\N=C\N1CC[C@H](C1)C2=C(N3[C@H](C2)[C@@H]([C@@H](C)O)C3=O)C(=O)O 209014 CHEMBL128025 0 323.34 -1.87 125.16 6 4 0 5 N 4.45 14.23 -4.36 -6.86 0 23 .27 8 4 0 323.1481 ZWITTERION C15H21N3O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C(=N)CO 209015 CHEMBL127297 0 333.38 -.74 93.44 6 2 0 4 N 4.45 11.21 -3.29 -5.79 0 24 .66 7 2 0 333.1689 ZWITTERION C17H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C4=NCCC4 209018 CHEMBL126428 0 307.34 -1.2 104.93 5 3 0 4 N 4.45 12.75 -3.52 -6.02 0 22 .34 7 3 0 307.1532 ZWITTERION C15H21N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C(=N)C 209032 CHEMBL127889 0 293.32 -1.28 104.93 5 3 0 4 N 4.45 11.85 -3.65 -6.15 0 21 .34 7 3 0 293.1376 ZWITTERION C14H19N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C=N 209038 CHEMBL339616 0 350.37 -2.01 148.01 6 4 0 6 N 4.45 11.08 -4.77 -7.27 0 25 .25 9 5 0 350.159 ZWITTERION C16H22N4O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C(=N)CC(=O)N 209039 CHEMBL126186 0 365.38 -2.35 160.04 6 5 0 6 N 4.45 14.45 -4.46 -6.96 0 26 .2 10 6 1 365.1699 ZWITTERION C16H23N5O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C(=N)CNC(=O)N 209067 CHEMBL339323 Panipenem 0 339.41 -1.42 130.22 6 3 0 5 N 4.3 12.62 -2.85 -5.35 0 23 .32 7 3 0 339.1253 ZWITTERION C15H21N3O4S C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C 209105 CHEMBL125740 0 280.32 -3.3 89.87 5 3 0 3 N 4.39 10.25 -2.81 -5.31 0 20 .47 6 3 0 280.1423 ZWITTERION C14H20N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3CCCNC3 209106 CHEMBL339738 0 320.38 -2.37 89.87 5 3 0 4 N 4.38 11.79 -1.84 -4.34 0 23 .5 6 3 0 320.1736 ZWITTERION C17H24N2O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)\C(=C\[C@@]3(C)CCCN3)\C 212365 CHEMBL128979 0 376.4 1.42 85.38 6 0 0 8 N 2.06 2.06 1 27 .5 8 0 0 376.1634 NEUTRAL C19H24N2O6 CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OCC(=O)OCc3ccccc3 213964 CHEMBL424075 0 563.6 3.51 145.99 9 4 1 10 N 2.78 .33 2.7 -1.01 3 41 .27 10 4 0 563.2155 ACID C31H33NO9 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)cc4 213965 CHEMBL414146 0 549.61 3.38 128.92 8 4 1 10 N 12.8 .33 2.98 2.98 3 40 .28 9 4 0 549.2363 NEUTRAL C31H35NO8 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4 213966 CHEMBL441285 0 563.64 3.79 117.92 8 3 1 11 N 12.89 .4 4.26 4.26 3 41 .3 9 3 0 563.2519 NEUTRAL C32H37NO8 CO[C@H]1O[C@H](COc2ccc(cc2)[C@@H]3[C@@H](CCCc4ccccc4)C(=O)N3c5ccc(OC)cc5)[C@@H](O)[C@H](O)[C@H]1O 213989 CHEMBL128130 0 577.62 3.73 134.99 9 3 1 11 N 12.57 .33 4.49 4.49 3 42 .23 10 3 0 577.2312 NEUTRAL C32H35NO9 COC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CCCc4ccccc4)C(=O)N3c5ccc(OC)cc5)[C@H](O)[C@@H](O)[C@@H]1O 214107 CHEMBL407089 0 910.1 11.35 84.92 8 0 2 22 N .33 11.19 11.19 7 68 .06 9 0 1 909.4241 NEUTRAL C59H59NO8 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(O[C@@H]5O[C@H](COCc6ccccc6)[C@@H](OCc7ccccc7)[C@H](OCc8ccccc8)[C@H]5OCc9ccccc9)cc4 214341 CHEMBL131139 0 301.36 .77 89.13 5 0 0 3 N -1.38 -1.38 0 20 .72 6 0 0 301.0984 NEUTRAL C13H19NO5S CO[C@@H]1C2N(C1=O)C(=C(C)CS2(=O)=O)C(=O)C(C)(C)C 214373 CHEMBL339802 0 321.35 .9 89.13 5 0 0 3 N -1.02 -1.02 1 22 .61 6 0 0 321.0671 NEUTRAL C15H15NO5S CO[C@@H]1C2N(C1=O)C(=C(C)CS2(=O)=O)C(=O)c3ccccc3 214691 CHEMBL128519 0 419.91 1.06 148.79 8 0 0 5 N .66 -1.94 -1.94 1 26 .39 9 0 0 419.0489 NEUTRAL C14H18ClN5O4S2 Cn1nnnc1SCC2=C(N3C([C@@H](Cl)C3=O)S(=O)(=O)C2)C(=O)C(C)(C)C 214707 CHEMBL131191 0 401.47 2.36 115.43 7 0 0 6 N .08 .08 0 27 .5 8 0 0 401.1508 NEUTRAL C18H27NO7S CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)C(C)(C)C)S2(=O)=O)C(=O)C(C)(C)C 214717 CHEMBL336570 0 744.86 3.21 247.95 14 1 2 16 N 10.15 1.85 -1.47 3 50 .13 15 1 1 744.1706 BASE C32H36N6O9S3 CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)SCC(NC(=O)OC(C)(C)C)C(=O)OC(c4ccccc4)c5ccccc5 214721 CHEMBL131055 0 363.81 .86 106.2 6 0 0 5 N -1.54 -1.54 0 23 .41 7 0 0 363.0543 NEUTRAL C14H18ClNO6S CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)C(C)(C)C 214722 CHEMBL131584 0 335.8 .89 89.13 5 0 0 4 N -.65 -.65 0 21 .56 6 0 0 335.0594 NEUTRAL C13H18ClNO5S COCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)C(C)(C)C 214723 CHEMBL334977 0 305.78 1.57 79.9 4 0 0 2 N -1.18 -1.18 0 19 .57 5 0 0 305.0489 NEUTRAL C12H16ClNO4S CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)C(C)(C)C 214737 CHEMBL131938 0 477.53 2.43 132.5 8 0 0 9 N .01 .01 1 33 .3 9 0 0 477.1457 NEUTRAL C23H27NO8S CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)CCC(=O)c3ccccc3)S2(=O)=O)C(=O)C(C)(C)C 214739 CHEMBL129195 0 359.39 .81 115.43 7 0 0 5 N -1.2 -1.2 0 24 .53 8 0 0 359.1039 NEUTRAL C15H21NO7S CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)C)S2(=O)=O)C(=O)C(C)(C)C 214760 CHEMBL337863 0 431.55 1.9 168.44 8 0 0 5 N -.25 -.25 1 27 .64 8 0 0 431.0643 NEUTRAL C16H21N3O5S3 CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](Sc3nnc(C)s3)S2(=O)=O)C(=O)C(C)(C)C 214761 CHEMBL132327 0 477.94 1.1 175.09 10 0 0 7 N .45 -.51 -.51 1 30 .31 11 0 1 477.0544 NEUTRAL C16H20ClN5O6S2 CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc3nnnn3C)C(=O)C(C)(C)C 214762 CHEMBL132381 0 419.91 1.81 148.79 8 0 0 4 N .45 -.31 -.31 1 26 .53 9 0 0 419.0489 NEUTRAL C14H18ClN5O4S2 CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc3nnnn3C)C(=O)C(C)(C)C 214763 CHEMBL338920 0 415.49 1.02 158.02 9 0 0 5 N .45 -.46 -.46 1 27 .64 10 0 0 415.0984 NEUTRAL C15H21N5O5S2 CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](Sc3nnnn3C)S2(=O)=O)C(=O)C(C)(C)C 214781 CHEMBL422261 0 592.64 2.21 202.49 12 1 2 9 N 7.78 .19 .04 1 40 .25 13 1 1 592.1298 NEUTRAL C25H28N4O9S2 CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)c3ccc(CSC4=NC(=O)C(=O)NN4C)cc3)S2(=O)=O)C(=O)C(C)(C)C 214784 CHEMBL132393 0 435.48 1.14 158.02 9 0 0 5 N .45 -.1 -.1 2 29 .5 10 0 0 435.0671 NEUTRAL C17H17N5O5S2 CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](Sc3nnnn3C)S2(=O)=O)C(=O)c4ccccc4 214808 CHEMBL127439 0 325.77 1.7 79.9 4 0 0 2 N -.82 -.82 1 21 .47 5 0 0 325.0176 NEUTRAL C14H12ClNO4S CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)c3ccccc3 214814 CHEMBL128373 0 458.51 .77 176.19 10 1 0 5 N 7.55 -1.03 -1.26 0 30 .46 11 1 1 458.093 NEUTRAL C17H22N4O7S2 CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](SC3=NC(=O)C(=O)NN3C)S2(=O)=O)C(=O)C(C)(C)C 214853 CHEMBL128290 0 397.83 1.01 106.2 6 0 0 6 N -1.85 -1.85 1 26 .4 7 0 0 397.0387 NEUTRAL C17H16ClNO6S CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)Cc3ccccc3 214886 CHEMBL334517 0 359.39 .06 115.43 7 0 0 6 N -1.74 -1.74 0 24 .49 8 0 0 359.1039 NEUTRAL C15H21NO7S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)C(C)(C)C 214887 CHEMBL131486 0 335.76 -.02 106.19 6 0 0 5 N -2.3 -2.3 0 21 .4 7 0 0 335.023 NEUTRAL C12H14ClNO6S CCC(=O)C1=C(COC(=O)C)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12 214891 CHEMBL435808 0 410.51 2.55 127.32 7 0 0 5 N 1.42 .17 .17 1 27 .68 7 0 0 410.097 NEUTRAL C18H22N2O5S2 CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](Sc3ccccn3)S2(=O)=O)C(=O)C(C)(C)C 214906 CHEMBL132101 0 415.49 .27 158.02 9 0 0 6 N .66 -2.15 -2.15 1 27 .47 10 0 0 415.0984 NEUTRAL C15H21N5O5S2 CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)C(C)(C)C 214907 CHEMBL131995 0 435.48 .39 158.02 9 0 0 6 N .66 -1.79 -1.79 2 29 .36 10 0 0 435.0671 NEUTRAL C17H17N5O5S2 CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)c4ccccc4 214909 CHEMBL131475 0 549.61 .64 226.92 13 0 2 8 N .66 -.68 -.68 3 36 .21 14 0 1 549.0671 NEUTRAL C19H19N9O5S3 CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)[C@@H](Sc4nnnn4C)S2(=O)=O)C(=O)c5ccccc5 214923 CHEMBL433861 0 471.52 3.39 115.43 7 0 0 6 N 2.12 2.12 2 33 .47 8 0 0 471.1352 NEUTRAL C24H25NO7S CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)c3ccc4ccccc4c3)S2(=O)=O)C(=O)C(C)(C)C 214928 CHEMBL128072 0 421.46 2.48 115.43 7 0 0 6 N .93 .93 1 29 .51 8 0 0 421.1195 NEUTRAL C20H23NO7S CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)c3ccccc3)S2(=O)=O)C(=O)C(C)(C)C 214937 CHEMBL132279 0 471.51 -1.39 179.43 10 1 0 5 N 7.69 -3.25 -3.42 0 31 .37 12 1 1 471.0882 NEUTRAL C17H21N5O7S2 CO[C@@H]1C2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N4CCCC4 214940 CHEMBL339126 0 337.73 -.56 115.43 7 0 0 5 N -2.03 -2.03 0 21 .38 8 0 0 337.0023 NEUTRAL C11H12ClNO7S COC(=O)C1=C(COC(=O)C)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12 214947 CHEMBL128971 0 535.59 1.97 184.33 11 0 2 9 N .66 .34 .34 2 36 .26 12 0 1 535.1195 NEUTRAL C22H25N5O7S2 CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)[C@@H](OC(=O)c4ccccc4)S2(=O)=O)C(=O)C(C)(C)C 214956 CHEMBL127666 0 529.62 .51 226.92 13 0 2 8 N .66 -1.04 -1.04 2 34 .34 14 0 1 529.0984 NEUTRAL C17H23N9O5S3 CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)[C@@H](Sc4nnnn4C)S2(=O)=O)C(=O)C(C)(C)C 214959 CHEMBL132054 0 441.52 2.15 131.64 7 0 0 5 N -.17 -.17 1 29 .64 8 0 0 441.0916 NEUTRAL C19H23NO7S2 CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](S(=O)(=O)c3ccccc3)S2(=O)=O)C(=O)C(C)(C)C 214967 CHEMBL130953 0 349.79 -.33 106.19 6 0 0 6 N -2.73 -2.73 0 22 .37 7 0 0 349.0387 NEUTRAL C13H16ClNO6S CC(=O)CCC1=C(COC(=O)C)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12 214984 CHEMBL337518 0 473.52 .31 184.32 11 0 1 8 N .45 -.65 -.65 1 31 .37 12 0 1 473.1039 NEUTRAL C17H23N5O7S2 CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)[C@@H](Sc3nnnn3C)S2(=O)=O)C(=O)C(C)(C)C 214987 CHEMBL341213 0 541.57 3.43 141.72 9 0 1 10 N 2.51 2.51 2 38 .33 10 0 0 541.1407 NEUTRAL C27H27NO9S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)c3ccccc3)[C@@H](OC(=O)c4ccccc4)S2(=O)=O)C(=O)C(C)(C)C 215013 CHEMBL128394 0 565.77 6.11 239.76 13 0 3 8 N 3.44 3.44 0 34 .3 10 0 1 565.0616 NEUTRAL C19H27N5O5S5 CO[C@@H]1C2N(C1=O)C(=C(CSC3SC(C)N=N3)[C@@H](SC4SC(C)N=N4)S2(=O)=O)C(=O)C(C)(C)C 215060 CHEMBL340411 0 410.51 1.8 127.32 7 0 0 6 N 2.83 -.76 -.76 1 27 .52 7 0 0 410.097 NEUTRAL C18H22N2O5S2 CO[C@@H]1C2N(C1=O)C(=C(CSc3ccccn3)CS2(=O)=O)C(=O)C(C)(C)C 215066 CHEMBL334343 0 439.9 1.94 148.79 8 0 0 4 N .45 .05 .05 2 28 .4 9 0 0 439.0176 NEUTRAL C16H14ClN5O4S2 CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc3nnnn3C)C(=O)c4ccccc4 215067 CHEMBL131342 0 458.51 .02 176.19 10 1 0 6 N 7.69 -1.92 -2.1 0 30 .42 11 1 1 458.093 NEUTRAL C17H22N4O7S2 CO[C@@H]1C2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)C(C)(C)C 215068 CHEMBL130913 0 383.8 .99 106.2 6 0 0 5 N -1.19 -1.19 1 25 .33 7 0 0 383.023 NEUTRAL C16H14ClNO6S CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)c3ccccc3 215087 CHEMBL335429 0 416.4 -1.72 155.96 9 1 0 6 N 3.71 -3.38 -6.79 0 28 .39 11 1 1 416.089 ACID C16H20N2O9S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCC[C@H]3C(=O)O 215090 CHEMBL435603 0 426.51 1.31 136.54 8 0 0 7 N 2.83 .03 .03 1 28 .36 8 0 0 426.0919 NEUTRAL C18H22N2O6S2 CO[C@@H]1C2N(C1=O)C(=C(CSc3ccccn3)CS2(=O)=O)C(=O)OC(C)(C)C 215114 CHEMBL337918 0 345.37 .74 115.43 7 0 0 5 N -1.11 -1.11 0 23 .53 8 0 0 345.0882 NEUTRAL C14H19NO7S CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC=O)S2(=O)=O)C(=O)C(C)(C)C 215132 CHEMBL334975 0 426.51 2.06 136.55 8 0 0 6 N 1.42 .96 .96 1 28 .5 8 0 0 426.0919 NEUTRAL C18H22N2O6S2 CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](Sc3ccccn3)S2(=O)=O)C(=O)OC(C)(C)C 216608 CHEMBL341086 0 705.71 -1.02 213.39 13 4 2 10 N 2.45 6.25 1.54 -3.61 2 50 .13 14 4 1 705.1905 ACID C34H32FN5O9S OC(=O)C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)c7ccccc7 216609 CHEMBL336976 0 726.76 -1.99 264.83 15 4 2 10 N 2.44 6.25 2.29 -1.86 2 50 .09 16 5 1 726.169 ACID C31H31FN8O8S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)\c7csc(N)n7 216626 CHEMBL130494 0 481.55 -4.22 216.02 11 4 1 7 N 8.5 9.17 -.7 -3.23 1 32 .17 12 5 1 481.1202 BASE C18H23N7O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3CCNCC3)\c4csc(N)n4 216966 CHEMBL341337 0 798.82 -1.72 302.14 17 5 2 12 N 2.44 6.25 2.9 -2.38 2 55 .07 18 6 2 798.1902 ACID C34H35FN8O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)\c7csc(N)n7)C(=O)O 216967 CHEMBL134016 0 677.7 -1.28 196.32 12 4 2 9 N 2.45 6.25 1.36 -2.77 2 48 .18 13 4 1 677.1956 ACID C33H32FN5O8S O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)c7ccccc7 217273 CHEMBL130151 0 770.76 -2.51 302.14 17 5 2 12 N 2.44 6.25 2.14 -3.15 2 53 .06 18 6 2 770.1589 ACID C32H31FN8O10S2 Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CN4CCN(CC4)c5cc6N(C=C(C(=O)O)C(=O)c6cc5F)C7CC7 217401 CHEMBL133844 0 860.86 -2.08 266.04 15 5 2 11 N 2.45 6.25 .29 -3.97 2 61 .09 19 5 1 860.26 ACID C40H41FN8O11S CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CN4CCN(CC4)c5cc6N(C=C(C(=O)O)C(=O)c6cc5F)C7CC7)c8ccc(O)cc8)C(=O)C1=O 217496 CHEMBL133011 0 406.41 -.2 158.54 8 3 0 7 N 2.68 -.39 -4.1 1 28 .42 9 3 0 406.0835 ACID C18H18N2O7S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(O)c3ccccc3)C2=O)C(=O)O 218227 CHEMBL130670 0 449.43 -3.2 182.79 10 3 0 7 N 2.67 6.55 -.86 -4.29 1 31 .28 11 4 1 449.0893 ACID C19H19N3O8S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C(N)c3cccc4OCOc34)C2=O)C(=O)O 218228 CHEMBL131374 0 391.4 -2.49 156.49 8 3 0 4 N 3.12 6.55 -.13 -3.55 1 27 .48 9 4 0 391.0838 ACID C17H17N3O6S CC1=C(N2C(SC1)C(NC(=O)C(N)c3cccc4OCOc34)C2=O)C(=O)O 218334 CHEMBL132622 0 449.43 -3.2 182.79 10 3 0 7 N 2.67 6.6 .21 -3.2 1 31 .28 11 4 1 449.0893 ACID C19H19N3O8S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc4OCOc4c3)C2=O)C(=O)O 218376 CHEMBL130658 0 389.43 -2.2 147.26 7 3 0 4 N 3.12 7.01 .32 -2.88 1 27 .5 8 4 0 389.1045 ACID C18H19N3O5S CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc4OCCc4c3)C2=O)C(=O)O 218409 CHEMBL133236 0 405.42 -2.47 156.49 8 3 0 4 N 3.12 6.71 -.11 -3.47 1 28 .47 9 4 0 405.0995 ACID C18H19N3O6S CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc4OCCOc4c3)C2=O)C(=O)O 218641 CHEMBL129999 0 488.54 -2.04 214.12 10 4 0 7 N 2.64 7.01 -.5 -3.59 2 33 .25 11 5 1 488.0937 ACID C20H20N6O5S2 NC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc5OCCc5c4 218758 CHEMBL1214 Geocillin | CP-15-639-2 | Carbenicillin | Carbenicillin Sodium | Carbenicillin Disodium | BRL-2064 | Carbenicillin Potassium | Geopen | Pyopen | GS-3159 | Geo-Pen 4 378.4 .73 149.31 7 3 0 5 N 2.44 1.13 -3.62 1 26 .51 8 3 0 378.0886 ACID C17H18N2O6S CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O 218760 CHEMBL134054 0 422.41 .5 167.77 9 3 0 5 N 2.44 1.78 -2.97 1 29 .45 10 3 0 422.0784 ACID C18H18N2O8S CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccc4OCOc4c3)C(=O)N2C1C(=O)O 218779 CHEMBL129882 0 393.41 -2.53 156.49 8 3 0 4 N 2.44 6.56 2.11 -1.34 1 27 .47 9 4 0 393.0995 ACID C17H19N3O6S CC1(C)SC2C(NC(=O)C(N)c3ccc4OCOc4c3)C(=O)N2C1C(=O)O 218781 CHEMBL337057 0 448.45 -.14 167.77 9 3 0 7 N 2.67 -.42 -4.13 1 31 .38 10 3 0 448.094 ACID C20H20N2O8S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C(O)c3ccc4OCCc4c3)C2=O)C(=O)O 218782 CHEMBL134141 0 450.42 -.43 177 10 3 0 7 N 2.67 -.1 -3.8 1 31 .37 11 3 1 450.0733 ACID C19H18N2O9S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C(O)c3ccc4OCOc4c3)C2=O)C(=O)O 219552 CHEMBL131760 0 545.67 .97 137.14 6 3 1 13 N 12.13 .03 .03 1 39 .32 11 3 1 545.3213 NEUTRAL C28H43N5O6 CN(C)C(=O)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)N[C@H]1CN(OCc2ccccc2)C1=O 222911 CHEMBL134453 0 315.35 -4.72 149.47 7 3 0 6 N 3.85 6.77 -1.89 -4.89 0 21 .42 8 4 0 315.0889 ACID C12H17N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)N 222912 CHEMBL134505 0 391.49 .2 206.86 8 3 0 8 N 3.94 .7 -1.14 -4.4 0 24 .38 8 4 0 391.033 ACID C13H17N3O5S3 C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CSC(=S)N(C)CC(=O)N 222969 CHEMBL340971 0 372.44 -2.54 132.68 8 2 0 10 N 3.82 6.43 .43 -2.56 0 25 .24 8 2 0 372.1355 ACID C16H24N2O6S CCCCOC(=O)CN(C)CC1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O 223012 CHEMBL134921 0 329.37 -4.47 149.46 7 3 0 7 N 3.86 8.51 -2.02 -4.55 0 22 .4 8 4 0 329.1045 ZWITTERION C13H19N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)CCC(=O)N 223014 CHEMBL334512 0 358.37 -5.87 192.55 8 4 0 8 N 3.83 4.55 -2.22 -5.44 0 24 .31 10 6 1 358.0947 ACID C13H18N4O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(CC(=O)N)CC(=O)N 223021 CHEMBL133315 0 355.41 -3.67 149.47 7 3 0 5 N 3.86 8.14 -1.01 -3.59 0 24 .43 8 4 0 355.1202 ACID C15H21N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCCCC3C(=O)N 223046 CHEMBL133535 0 345.37 -5.12 169.7 8 4 0 7 N 3.84 5.89 -1.54 -4.67 0 23 .33 9 5 0 345.0995 ACID C13H19N3O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)C(CO)C(=O)N 223058 CHEMBL435788 0 341.38 -4.12 149.47 7 3 0 5 N 3.86 7.92 -1.28 -3.99 0 23 .43 8 4 0 341.1045 ACID C14H19N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCC[C@H]3C(=O)N 223059 CHEMBL134150 0 313.33 -4.77 149.23 7 3 0 5 N 4.79 -1.96 -4.95 0 21 .43 8 4 0 313.0732 NEUTRAL C12H15N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CC3C(=O)N 223069 CHEMBL135685 0 343.4 -4.31 126.69 7 2 0 6 N 3.85 6.77 -1.73 -4.69 0 23 .47 8 2 0 343.1202 ACID C14H21N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)N(C)C 223091 CHEMBL135299 0 398.48 -4.35 129.93 8 2 0 6 N 3.84 7.42 -1.89 -4.58 0 27 .43 9 2 0 398.1624 ACID C17H26N4O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)N3CCN(C)CC3 223092 CHEMBL341414 0 372.4 -5.66 178.57 8 4 0 8 N 3.85 6.76 -2.27 -5.2 0 25 .3 10 5 0 372.1104 ACID C14H20N4O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)NCC(=O)N 223102 CHEMBL421912 0 356.39 -3.27 132.68 8 2 0 6 N 3.86 7.66 -2.07 -4.73 0 24 .37 8 2 0 356.1042 ACID C15H20N2O6S COC(=O)[C@@H]1CCCN1CC2=C(N3[C@H](S2)[C@@H]([C@@H](C)O)C3=O)C(=O)O 223128 CHEMBL134611 0 357.38 -5.21 169.7 8 4 0 5 N 3.86 6.89 -1.71 -4.65 0 24 .35 9 5 0 357.0995 ACID C14H19N3O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@@H](O)C[C@@H]3C(=O)N 223161 CHEMBL134550 0 400.41 -5.05 201.79 9 4 0 7 N 3.86 5.97 -1.8 -4.93 0 27 .3 11 6 2 400.1053 ACID C15H20N4O7S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@@H](CC3C(=O)N)OC(=O)N 223162 CHEMBL334948 0 342.37 -3.5 143.68 8 3 0 5 N 2.3 10.08 -.18 -3.68 0 23 .44 8 3 0 342.0886 ZWITTERION C14H18N2O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCC[C@H]3C(=O)O 223201 CHEMBL135128 0 405.47 -2.68 149.47 7 3 0 8 N 3.84 6.77 .18 -2.84 1 28 .4 8 4 0 405.1358 ACID C19H23N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)C(Cc3ccccc3)C(=O)N 223226 CHEMBL135876 0 355.41 -4.1 149.47 7 3 0 5 N 3.86 8.3 -1.46 -4 0 24 .42 8 4 0 355.1202 ACID C15H21N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCC(CC3)C(=O)N 223227 CHEMBL135976 0 355.41 -3.97 149.47 7 3 0 5 N 3.86 8.38 -1.13 -3.66 0 24 .43 8 4 0 355.1202 ACID C15H21N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCCC(C3)C(=O)N 223241 CHEMBL335251 0 C24H30N4O11S2 CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O.CC3(C)[C@@H](N4[C@@H]([C@H](NC(=O)[C@H](N)c5ccccc5)C4=O)S3(=O)=O)C(=O)O 223242 CHEMBL134531 0 357.38 -5.21 169.7 8 4 0 5 N 3.86 6.89 -1.71 -4.65 0 24 .35 9 5 0 357.0995 ACID C14H19N3O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@@H](O)C[C@H]3C(=O)N 223243 CHEMBL445850 0 357.38 -5.21 169.7 8 4 0 5 N 3.86 6.89 -1.71 -4.65 0 24 .35 9 5 0 357.0995 ACID C14H19N3O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@H](O)C[C@H]3C(=O)N 223263 CHEMBL135920 0 357.38 -5.21 169.7 8 4 0 5 N 3.86 6.89 -1.71 -4.65 0 24 .35 9 5 0 357.0995 ACID C14H19N3O6S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@H](O)C[C@@H]3C(=O)N 223265 CHEMBL132643 0 341.38 -4.12 149.47 7 3 0 5 N 3.86 7.92 -1.28 -3.99 0 23 .43 8 4 0 341.1045 ACID C14H19N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCC[C@@H]3C(=O)N 223333 CHEMBL336578 0 329.37 -4.37 149.47 7 3 0 7 N 3.85 6.84 -1.38 -4.36 0 22 .4 8 4 0 329.1045 ACID C13H19N3O5S CCN(CC(=O)N)CC1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O 227119 CHEMBL344042 beta-propiolactam 0 71.08 -.69 29.1 1 1 0 0 Y -1.62 -1.62 0 5 .38 2 1 0 71.0371 NEUTRAL C3H5NO O=C1CCN1 227788 CHEMBL137338 0 452.52 -4.51 157.07 9 3 0 6 N 4.27 8.13 -.64 -3.29 0 31 .27 10 3 0 452.173 ACID C20H28N4O6S CO\N=C/1\CCN(C1)C(=O)[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 227791 CHEMBL424092 0 467.54 -5.46 194.09 10 5 0 6 N 4.27 9.25 -2.21 -5.28 0 32 .14 11 6 2 467.1839 ZWITTERION C20H29N5O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4CC(CN)\C(=N\O)\C4 228600 CHEMBL343132 0 438.5 -4.55 168.07 9 4 0 5 N 4.27 8.09 -1.85 -4.5 0 30 .19 10 4 0 438.1573 ACID C19H26N4O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4CC\C(=N\O)\C4 228693 CHEMBL337352 0 510.56 -4.37 194.36 11 4 2 8 N 4.27 8.09 -1.71 -4.26 0 35 .11 12 4 1 510.1784 ACID C22H30N4O8S CCOC(=O)C1CN(C/C/1=N\O)C(=O)[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 228724 CHEMBL139971 0 481.57 -5.42 183.09 10 4 0 7 N 4.27 9.15 -1.22 -4.33 0 33 .2 11 5 1 481.1995 ZWITTERION C21H31N5O6S CO\N=C\1/CN(CC1CN)C(=O)[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 229137 CHEMBL139419 0 482.51 -4.94 205.36 11 5 1 6 N 2.98 8.09 -1.59 -5.27 0 33 .14 12 5 1 482.1471 ACID C20H26N4O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4CC(C(=O)O)\C(=N\O)\C4 230566 CHEMBL138445 0 239.29 1.17 71.91 4 0 0 5 N .02 .02 0 16 .41 4 0 0 239.0616 NEUTRAL C11H13NO3S CC[C@@H]1[C@H]2SC=C(N2C1=O)C(=O)OCC=C 230570 CHEMBL343574 0 297.33 .38 98.21 6 0 0 7 N -.57 -.57 0 20 .38 6 0 0 297.0671 NEUTRAL C13H15NO5S C[C@@H](OC(=O)C)[C@@H]1[C@H]2SC=C(N2C1=O)C(=O)OCC=C 230582 CHEMBL138374 0 319.33 1.07 98.21 6 0 0 6 N .1 .1 1 22 .57 6 0 0 319.0514 NEUTRAL C15H13NO5S COC(=O)c1cccc(COC(=O)C2=CSC3CC(=O)N23)c1 230583 CHEMBL138375 0 255.29 0 92.14 5 1 0 5 N -1.22 -1.22 0 17 .42 5 1 0 255.0565 NEUTRAL C11H13NO4S C[C@@H](O)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCC=C 189589 CHEMBL323704 0 471.53 1.6 130.25 6 2 0 8 N 11.04 2.83 2.83 2 33 .56 9 2 0 471.1464 NEUTRAL C23H25N3O6S O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H]3N(CCCS3(=O)=O)C2=O)OCc4ccccc4 189590 CHEMBL114410 0 463.55 2.21 130.25 6 2 0 8 N 11.03 3.3 3.3 1 32 .57 9 2 0 463.1777 NEUTRAL C22H29N3O6S O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)OCc4ccccc4 189611 CHEMBL117928 0 458.49 .39 143.14 7 2 0 8 N 10.66 5.12 1.35 1.35 2 32 .55 10 2 0 458.126 NEUTRAL C21H22N4O6S O=C(N[C@@H](Cc1cccnc1)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)OCc4ccccc4 189647 CHEMBL419772 0 361.39 1.09 96.97 5 2 0 7 N 11 2.64 2.64 1 26 .71 8 2 0 361.1638 NEUTRAL C18H23N3O5 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2[C@H]3OCCN3C2=O 189682 CHEMBL113761 0 409.44 1.81 96.97 5 2 0 8 N 11.04 3.48 3.48 2 30 .65 8 2 0 409.1638 NEUTRAL C22H23N3O5 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H]3OCCN3C2=O)OCc4ccccc4 189716 CHEMBL424441 0 333.34 .25 96.97 5 2 0 6 N 11.08 1.78 1.78 1 24 .73 8 2 0 333.1325 NEUTRAL C16H19N3O5 C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2[C@H]3OCCN3C2=O 189717 CHEMBL116910 0 395.41 1.49 96.97 5 2 0 7 N 10.53 2.98 2.98 2 29 .69 8 2 0 395.1481 NEUTRAL C21H21N3O5 O=C(N[C@H](C(=O)N[C@H]1[C@H]2OCCN2C1=O)c3ccccc3)OCc4ccccc4 189721 CHEMBL117824 0 438.5 2.16 124.22 7 1 0 8 N 4.86 2 2 2 31 .5 7 2 0 438.1249 NEUTRAL C23H22N2O5S CC(=O)OCC1=C(N2C(SC1)[C@H](N)C2=O)C(=O)OC(c3ccccc3)c4ccccc4 189774 CHEMBL323637 0 457.5 1.54 130.25 6 2 0 8 N 11.02 2.52 2.52 2 32 .58 9 2 0 457.1308 NEUTRAL C22H23N3O6S O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H]3N(CCS3(=O)=O)C2=O)OCc4ccccc4 189943 CHEMBL117550 0 423.48 3.1 98.21 6 0 0 8 N 2.3 2.3 2 30 .48 6 0 0 423.114 NEUTRAL C23H21NO5S CC(=O)OCC1=C(N2C(CC2=O)SC1)C(=O)OC(c3ccccc3)c4ccccc4 190034 CHEMBL115279 0 453.51 2.85 107.44 7 0 0 9 N 2.71 2.71 2 32 .42 7 0 0 453.1246 NEUTRAL C24H23NO6S CO[C@@H]1C2SCC(=C(N2C1=O)C(=O)OC(c3ccccc3)c4ccccc4)COC(=O)C 190065 CHEMBL327149 0 457.93 3.65 98.21 6 0 0 8 N 2.92 2.92 2 31 .34 6 0 0 457.0751 NEUTRAL C23H20ClNO5S CC(=O)OCC1=C(N2C(SC1)[C@@H](Cl)C2=O)C(=O)OC(c3ccccc3)c4ccccc4 190068 CHEMBL326065 0 549.38 4.33 98.21 6 0 1 8 N 3.39 3.39 2 31 .21 6 0 0 549.0107 NEUTRAL C23H20INO5S CC(=O)OCC1=C(N2C(SC1)[C@@H](I)C2=O)C(=O)OC(c3ccccc3)c4ccccc4 190086 CHEMBL332025 0 409.44 1.81 96.97 5 2 0 8 N 11.04 3.48 3.48 2 30 .65 8 2 0 409.1638 NEUTRAL C22H23N3O5 O=C(NC(Cc1ccccc1)C(=O)NC2[C@@H]3OCCN3C2=O)OCc4ccccc4 190125 CHEMBL326342 0 441.5 1.44 124.02 5 2 0 8 N 11.03 1.48 1.48 2 31 .6 8 2 0 441.1358 NEUTRAL C22H23N3O5S [O-][S+]1CCN2[C@@H]1[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4)C2=O 190126 CHEMBL421054 0 425.5 2.55 113.03 5 2 0 8 N 11.04 4.48 4.48 2 30 .63 7 2 0 425.1409 NEUTRAL C22H23N3O4S O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H]3SCCN3C2=O)OCc4ccccc4 190203 CHEMBL324074 0 759.13 4.67 242.36 13 5 2 13 N 11.11 5.25 5.25 4 53 .07 14 5 1 758.0973 NEUTRAL C37H27ClN2O12S OC(=O)C1=C(COC(=O)c2cccc(C(=O)c3cc(Cl)cc(C(=O)c4ccccc4O)c3O)c2O)CS[C@@H]5[C@H](NC(=O)COc6ccccc6)C(=O)N15 190370 CHEMBL324743 0 485.51 1.84 124.66 8 0 0 9 N -.04 -.04 2 34 .39 9 0 0 485.1144 NEUTRAL C24H23NO8S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(c3ccccc3)c4ccccc4 190624 CHEMBL117890 0 667.04 3.17 233.13 12 5 2 10 N 2.67 6.87 1.01 3 46 .12 13 5 1 666.0711 ACID C31H23ClN2O11S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)c3cccc(C(=O)c4cc(Cl)cc(C(=O)c5ccccc5O)c4O)c3O)C2=O)C(=O)O 190863 CHEMBL323835 0 731.17 5.81 208.22 11 5 3 13 N 2.53 5.48 1.64 4 51 .08 12 5 2 730.1388 ACID C37H31ClN2O10S OC(=O)C1=C(COC(=O)c2cccc(Cc3cc(Cl)cc(Cc4ccccc4O)c3O)c2O)CS[C@@H]5[C@H](NC(=O)COc6ccccc6)C(=O)N15 191039 CHEMBL117020 0 639.07 4.31 198.99 10 5 1 10 N 2.67 2.98 -.82 3 44 .16 11 5 1 638.1126 ACID C31H27ClN2O9S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)c3cccc(Cc4cc(Cl)cc(Cc5ccccc5O)c4O)c3O)C2=O)C(=O)O 191255 CHEMBL116951 0 344.38 1.23 112.01 5 2 0 5 N 2.82 -.23 -3.92 1 24 .78 6 2 0 344.0831 ACID C17H16N2O4S OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)C=C 191289 CHEMBL325024 0 424.51 3.08 112.01 5 2 0 6 N 2.45 3.76 .03 2 30 .69 6 2 0 424.1457 ACID C23H24N2O4S CC1(C)S[C@@H]2[C@H](NC(=O)C(Cc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(=O)O 191290 CHEMBL115921 0 348.37 .05 122.99 5 2 0 4 N 2.94 -3.48 -7.16 1 24 .75 7 2 0 348.078 ACID C16H16N2O5S CC1=C(N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)[S+]([O-])C1)C(=O)O 191508 CHEMBL423875 CP-47904 | Pivsulbactam | Sulbactam pivoxil 0 347.38 .92 115.43 7 0 0 6 N .42 .42 0 23 .4 8 0 0 347.1039 NEUTRAL C14H21NO7S CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C 191678 CHEMBL324803 0 349.31 -.81 152.72 9 1 0 7 N 2.01 -1.31 -5.05 0 23 .27 10 1 0 349.0468 ACID C12H15NO9S CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)OCOC(=O)CC(=O)O 191683 CHEMBL332500 0 377.37 .07 152.72 9 1 0 7 N 2.1 -.55 -4.29 0 25 .28 10 1 0 377.0781 ACID C14H19NO9S CC(C)(C(=O)O)C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C 191685 CHEMBL117246 0 481.52 1.94 141.72 9 0 0 13 N 1.54 1.54 1 33 .18 10 0 0 481.1407 NEUTRAL C22H27NO9S CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)OCOC(=O)CCCCC(=O)OCc3ccccc3 191718 CHEMBL331891 0 391.39 .13 152.72 9 1 0 10 N 4.67 -.7 -3.39 0 26 .24 10 1 0 391.0937 ACID C15H21NO9S CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)OCOC(=O)CCCCC(=O)O 191791 CHEMBL115908 0 377.37 -.32 152.72 9 1 0 9 N 4.58 -1.08 -3.86 0 25 .32 10 1 0 377.0781 ACID C14H19NO9S CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)OCOC(=O)CCCC(=O)O 191964 CHEMBL115481 0 338.4 .83 140.24 5 2 0 4 N 3.13 .78 -2.85 1 22 .78 6 2 0 338.0395 ACID C14H14N2O4S2 CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccsc3)C2=O)C(=O)O 191993 CHEMBL117967 0 362.44 2.04 112.01 5 2 0 5 N 2.45 2.78 -.94 1 25 .78 6 2 0 362.13 ACID C18H22N2O4S CCC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccccc3 192008 CHEMBL117743 0 318.35 1.13 112.01 5 2 0 3 N 3.14 .38 -3.26 1 22 .81 6 2 0 318.0674 ACID C15H14N2O4S CC1=C(N2[C@H](SC1)[C@H](NC(=O)c3ccccc3)C2=O)C(=O)O 192009 CHEMBL326822 0 364.37 -.15 132.22 6 2 0 5 N 2.93 -2.69 -6.37 1 25 .7 8 2 0 364.0729 ACID C16H16N2O6S CC1=C(N2[C@@H]([C@H](NC(=O)COc3ccccc3)C2=O)[S+]([O-])C1)C(=O)O 192064 CHEMBL115641 0 427.27 .75 122.99 5 2 0 4 N 2.91 -3.28 -6.96 1 25 .54 7 2 0 425.9885 ACID C16H15BrN2O5S CC1=C(N2[C@@H]([C@H](NC(=O)C(Br)c3ccccc3)C2=O)[S+]([O-])C1)C(=O)O 192139 CHEMBL115465 0 258.25 -1.72 122.99 5 2 0 2 N 2.91 -5.92 -9.6 0 17 .45 7 2 0 258.031 ACID C9H10N2O5S CC1=C(N2[C@@H]([C@H](NC=O)C2=O)[S+]([O-])C1)C(=O)O 192216 CHEMBL443543 0 348.37 .51 132.24 6 3 0 4 N 3.12 .34 -3.3 1 24 .68 7 3 0 348.078 ACID C16H16N2O5S CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(O)c3ccccc3)C2=O)C(=O)O 192356 CHEMBL117493 0 413.29 1.82 112.01 5 2 0 4 N 2.44 2.58 -1.14 1 24 .58 6 2 0 412.0092 ACID C16H17BrN2O4S CC1(C)S[C@@H]2[C@H](NC(=O)C(Br)c3ccccc3)C(=O)N2[C@H]1C(=O)O 192452 CHEMBL117350 0 366.39 .11 129.22 6 2 0 4 N 2.45 2.31 -1.42 1 25 .73 8 2 0 366.0886 ACID C16H18N2O6S CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)S1(=O)=O)C(=O)O 192453 CHEMBL323646 0 350.39 .01 122.99 5 2 0 4 N 2.62 1.17 -2.54 1 24 .74 7 2 0 350.0936 ACID C16H18N2O5S CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)[S+]1[O-])C(=O)O 192741 CHEMBL115860 0 332.37 1.17 112.01 5 2 0 4 N 3.13 1.09 -2.54 1 23 .8 6 2 0 332.0831 ACID C16H16N2O4S CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O 192778 CHEMBL119340 0 446.5 .66 180.9 9 2 0 7 N 2.63 .67 .71 -3.01 2 30 .46 10 2 0 446.0831 ACID C18H18N6O4S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4ccccc4)C3=O)C(=O)O 192779 CHEMBL119341 0 358.41 1.63 112.01 5 2 0 5 N 2.93 .28 -3.39 1 25 .78 6 2 0 358.0987 ACID C18H18N2O4S C\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O 193953 CHEMBL119402 0 736.77 2.19 334.42 14 6 3 11 N 2.24 1.23 3.84 2.9 4 50 .03 16 7 2 736.0954 ACID C31H26N7O9S3 Nc1nc(cs1)\C(=N\OC(C(=O)O)c2cc(O)c(O)c(c2)C#N)\C(=O)N[C@H]3[C@H]4SCC(\C=C\C[n+]5cccc6ccsc56)C(N4C3=O)C(=O)O 194239 CHEMBL117332 0 736.77 2.9 334.41 14 6 3 11 N 1.7 1.05 7.09 5.96 4 50 .04 16 7 2 736.0954 ACID C31H26N7O9S3 Nc1nc(cs1)\C(=N\OC(C(=O)O)c2sc(C#N)c(O)c2O)\C(=O)N[C@H]3[C@H]4SCC(\C=C\C[n+]5cccc6ccccc56)C(N4C3=O)C(=O)O 194296 CHEMBL325971 0 736.77 2.19 334.42 14 6 3 11 N 13.38 9.29 9.11 5.89 4 50 .03 16 7 2 736.0954 BASE C31H26N7O9S3 Nc1nc(cs1)\C(=N\OC(C(=O)O)c2ccc(C#N)c(O)c2O)\C(=O)N[C@H]3[C@H]4SCC(\C=C\C[n+]5cccc6ccsc56)C(N4C3=O)C(=O)O 194297 CHEMBL326167 0 712.75 1.59 323.52 14 6 3 11 N 1.47 12.33 2.28 1.31 4 48 .04 16 7 2 712.0954 ZWITTERION C29H26N7O9S3 Nc1nc(cs1)\C(=N\OC(C(=O)O)c2cc(O)c(O)cn2)\C(=O)N[C@H]3[C@H]4SCC(\C=C\C[n+]5cccc6ccsc56)C(N4C3=O)C(=O)O 196604 CHEMBL120765 0 408.47 1.51 124.73 4 3 0 6 N 8.77 11.57 -.58 -2.59 3 29 .33 7 4 0 408.1256 BASE C21H20N4O3S NC(=N)c1cccc(CN2C[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1 199543 CHEMBL331954 0 344.32 .07 113.01 6 2 0 6 N 3.52 -1.85 -5.37 1 25 .56 8 2 0 344.1008 ACID C17H16N2O6 COC(=O)C1=C(N2[C@H](C1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O 199544 CHEMBL121045 0 286.28 .26 86.71 4 2 0 4 N 4.22 -2.6 -5.76 1 21 .78 6 2 0 286.0954 ACID C15H14N2O4 OC(=O)C1=CC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12 200053 CHEMBL333657 0 415.52 5.99 38.77 3 0 1 9 N .36 6.57 6.57 3 31 .32 4 0 1 415.2147 NEUTRAL C27H29NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 200108 CHEMBL120247 0 387.47 5.08 38.77 3 0 1 7 N .26 5.44 5.44 3 29 .53 4 0 1 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@@H]2[C@H](CCc3ccccc3)C(=O)N2c4ccc(OC)cc4 200152 CHEMBL331454 0 387.47 5.08 38.77 3 0 1 7 N .26 5.44 5.44 3 29 .53 4 0 1 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCc3ccccc3)C(=O)N2c4ccc(OC)cc4 200153 CHEMBL121502 0 429.51 5.4 55.84 4 0 1 8 N 5.31 5.31 3 32 .36 5 0 1 429.194 NEUTRAL C27H27NO4 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C(=O)c4ccc(OC)cc4 200170 CHEMBL121649 0 330.34 -.07 106.94 5 3 0 6 N 4.27 -2.98 -6.04 1 24 .63 7 3 0 330.1216 ACID C17H18N2O5 OCCC1=C(N2[C@H](C1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O 200207 CHEMBL121426 0 358.35 .11 113.01 6 2 0 7 N 4.19 -2.66 -5.78 1 26 .53 8 2 0 358.1165 ACID C18H18N2O6 COC(=O)CC1=C(N2[C@H](C1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O 200235 CHEMBL122364 0 330.29 -.15 124.01 6 3 0 5 N 3.46 -2.19 -6.82 1 24 .65 8 3 0 330.0852 ACID C16H14N2O6 OC(=O)C1=C(N2[C@H](C1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O 200237 CHEMBL121725 0 372.37 .31 113.01 6 2 0 8 N 4.27 -2.34 -5.41 1 27 .5 8 2 0 372.1321 ACID C19H20N2O6 CC(=O)OCCC1=C(N2[C@H](C1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O 200497 CHEMBL332377 0 335.44 4.59 29.54 2 0 0 8 N 5.85 5.85 2 25 .52 3 0 0 335.1885 NEUTRAL C22H25NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2CC=C 200502 CHEMBL121282 0 337.46 4.7 29.54 2 0 0 7 N 5.42 5.42 2 25 .69 3 0 0 337.2042 NEUTRAL C22H27NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C(C)C 200503 CHEMBL121334 0 323.43 4.32 29.54 2 0 0 7 N 5.06 5.06 2 24 .71 3 0 0 323.1885 NEUTRAL C21H25NO2 CCN1[C@@H]([C@@H](CCCc2ccccc2)C1=O)c3ccc(OC)cc3 200656 CHEMBL120673 0 389.46 5.76 29.54 2 0 1 7 N 6.18 6.18 3 29 .48 3 0 1 389.1791 NEUTRAL C25H24FNO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4 200669 CHEMBL119607 0 423.59 7.24 38.77 3 0 1 13 N .38 8.12 8.12 2 31 .25 4 0 1 423.2773 NEUTRAL C27H37NO3 CCCCCCCCCC[C@@H]1[C@H](N(C1=O)c2ccc(OC)cc2)c3ccc(OC)cc3 200699 CHEMBL333205 0 407.55 6.21 38.77 3 0 1 8 N .38 7.04 7.04 2 30 .49 4 0 1 407.246 NEUTRAL C26H33NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCC3CCCCC3)C(=O)N2c4ccc(OC)cc4 200700 CHEMBL330986 0 311.37 3.59 38.77 3 0 0 5 N .41 4.05 4.05 2 23 .79 4 0 0 311.1521 NEUTRAL C19H21NO3 CC[C@@H]1[C@H](N(C1=O)c2ccc(OC)cc2)c3ccc(OC)cc3 200702 CHEMBL120614 0 423.59 7.24 38.77 3 0 1 13 N .38 8.12 8.12 2 31 .25 4 0 1 423.2773 NEUTRAL C27H37NO3 CCCCCCCCCC[C@H]1[C@H](N(C1=O)c2ccc(OC)cc2)c3ccc(OC)cc3 200703 CHEMBL121180 0 433.56 4.98 65.82 3 0 0 8 N 3.93 3.93 3 31 .47 4 0 0 433.1712 NEUTRAL C26H27NO3S COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(cc4)[S+](C)[O-] 200732 CHEMBL121185 0 403.47 5.07 70 4 2 1 7 N 9.5 .18 4.69 4.68 3 30 .43 5 2 1 403.1784 NEUTRAL C25H25NO4 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(O)c(O)c4 200737 CHEMBL121041 0 443.58 6.86 38.77 3 0 1 11 N .44 7.46 7.46 3 33 .24 4 0 1 443.246 NEUTRAL C29H33NO3 CCCCOc1ccc(cc1)[C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 200745 CHEMBL332319 0 431.52 5.52 48 4 0 1 9 N .08 5.64 5.64 3 32 .42 5 0 1 431.2097 NEUTRAL C27H29NO4 COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccc(OC)c(OC)c4 200805 CHEMBL333123 0 443.58 6.9 38.77 3 0 1 11 N .38 7.59 7.59 3 33 .24 4 0 1 443.246 NEUTRAL C29H33NO3 COc1ccc(cc1)[C@@H]2[C@H](CCCCCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 200806 CHEMBL331047 0 415.52 5.99 38.77 3 0 1 9 N .36 6.57 6.57 3 31 .32 4 0 1 415.2147 NEUTRAL C27H29NO3 COc1ccc(cc1)[C@@H]2[C@H](CCCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 200814 CHEMBL123497 0 431.52 5.52 48 4 0 1 9 N .08 5.64 5.64 3 32 .42 5 0 1 431.2097 NEUTRAL C27H29NO4 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)c(OC)c4 200815 CHEMBL332150 0 371.47 5.55 29.54 2 0 1 7 N .26 5.8 5.8 3 28 .51 3 0 1 371.1885 NEUTRAL C25H25NO2 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccccc4 200951 CHEMBL338078 0 399.48 5.42 46.61 3 0 1 7 N 5.18 5.18 3 30 .39 4 0 1 399.1834 NEUTRAL C26H25NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C(=O)c4ccccc4 200953 CHEMBL122077 0 377.52 5.83 29.54 2 0 1 7 N 6.53 6.53 2 28 .57 3 0 1 377.2355 NEUTRAL C25H31NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C4CCCCC4 200987 CHEMBL431089 0 385.5 5.56 29.54 2 0 1 8 N 5.86 5.86 3 29 .48 3 0 1 385.2042 NEUTRAL C26H27NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2Cc4ccccc4 201017 CHEMBL123369 0 429.59 6.12 29.54 2 0 1 7 N 7.47 7.47 2 32 .5 3 0 1 429.2668 NEUTRAL C29H35NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C45C[C@@H]6C[C@@H](C[C@@H](C6)C4)C5 201058 CHEMBL121882 0 415.52 5.88 38.77 3 0 1 9 N .4 6.44 6.44 3 31 .41 4 0 1 415.2147 NEUTRAL C27H29NO3 CCOc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)cc4 201059 CHEMBL125993 0 309.4 3.97 29.54 2 0 0 6 N 4.55 4.55 2 23 .76 3 0 0 309.1729 NEUTRAL C20H23NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C 201060 CHEMBL338184 0 295.38 3.77 38.33 2 1 0 6 N 3.19 3.19 2 22 .82 3 1 0 295.1572 NEUTRAL C19H21NO2 COc1ccc(cc1)[C@H]2NC(=O)[C@@H]2CCCc3ccccc3 201061 CHEMBL125825 0 399.52 6.52 29.54 2 0 1 7 N .28 7.48 7.48 3 30 .42 3 0 1 399.2198 NEUTRAL C27H29NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(C)c(C)c4 201062 CHEMBL125113 0 385.5 6.04 29.54 2 0 1 7 N .12 7.13 7.13 3 29 .46 3 0 1 385.2042 NEUTRAL C26H27NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(C)cc4 201079 CHEMBL123395 0 455.47 7.67 38.77 3 0 1 9 N 6.98 6.98 3 33 .31 4 0 1 455.1708 NEUTRAL C26H24F3NO3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC(F)(F)F)cc4 201080 CHEMBL123275 0 433.56 4.98 65.82 3 0 0 8 N 4.2 4.2 3 31 .47 4 0 0 433.1712 NEUTRAL C26H27NO3S COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(cc4)[S+](C)[O-] 201081 CHEMBL122935 0 461.55 5.5 57.23 5 0 1 10 N 2.49 5.92 5.92 3 34 .37 6 0 1 461.2202 NEUTRAL C28H31NO5 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4c(OC)cc(OC)cc4OC 201082 CHEMBL331088 0 401.5 5.53 38.77 3 0 1 8 N .69 5.95 5.95 3 30 .47 4 0 1 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccccc4OC 201111 CHEMBL121814 0 415.48 5.32 48 4 0 1 7 N 5.32 5.32 3 31 .49 5 0 1 415.1784 NEUTRAL C26H25NO4 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc5OCOc5c4 201137 CHEMBL331935 0 386.49 4.8 55.56 3 1 0 7 N 4.22 5.03 5.02 3 29 .47 4 2 0 386.1994 NEUTRAL C25H26N2O2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4cccc(N)c4 201138 CHEMBL122846 0 407.45 5.96 29.54 2 0 1 7 N 4.83 4.83 3 30 .45 3 0 1 407.1697 NEUTRAL C25H23F2NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4cc(F)cc(F)c4 201139 CHEMBL124302 0 396.48 5.43 53.33 3 0 1 7 N 5.47 5.47 3 30 .5 4 0 1 396.1838 NEUTRAL C26H24N2O2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(cc4)C#N 201140 CHEMBL333533 0 413.51 5.29 46.61 3 0 1 8 N 5.81 5.81 3 31 .37 4 0 1 413.1991 NEUTRAL C27H27NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(cc4)C(=O)C 201168 CHEMBL121961 0 431.52 5.52 48 4 0 1 9 N .08 6.64 6.64 3 32 .42 5 0 1 431.2097 NEUTRAL C27H29NO4 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)cc4OC 201181 CHEMBL123651 0 335.44 4.46 29.54 2 0 0 7 N 4.95 4.95 2 25 .7 3 0 0 335.1885 NEUTRAL C22H25NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C4CC4 201182 CHEMBL123704 0 415.52 5.54 38.77 3 0 1 9 N 5.75 5.75 3 31 .43 4 0 1 415.2147 NEUTRAL C27H29NO3 COc1ccc(CN2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)cc4)cc1 201198 CHEMBL120333 0 477.59 7.12 38.77 3 0 1 10 N .43 7.23 7.23 4 36 .23 4 0 1 477.2304 NEUTRAL C32H31NO3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OCc5ccccc5)cc4 201199 CHEMBL120852 0 415.48 5.32 48 4 0 1 7 N .26 6.44 6.44 3 31 .49 5 0 1 415.1784 NEUTRAL C26H25NO4 COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccc5OCOc5c4 201201 CHEMBL332462 0 415.48 5.32 48 4 0 1 7 N .26 6.44 6.44 3 31 .49 5 0 1 415.1784 NEUTRAL C26H25NO4 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc5OCOc5c4 201202 CHEMBL120877 0 428.52 4.67 58.64 3 1 0 8 N .28 4.95 4.95 3 32 .53 5 1 0 428.21 NEUTRAL C27H28N2O3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(NC(=O)C)cc4 201217 CHEMBL331668 0 442.59 6.41 32.78 3 0 1 10 N 7.22 7.15 6.93 3 33 .34 4 0 1 442.262 NEUTRAL C29H34N2O2 CCN(CC)c1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)cc4 201232 CHEMBL123715 0 401.5 4.95 49.77 3 1 0 8 N .22 4.56 4.56 3 30 .54 4 1 0 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(CO)cc4 201238 CHEMBL123217 0 386.49 4.8 55.56 3 1 0 7 N 4.4 4.59 4.59 3 29 .47 4 2 0 386.1994 NEUTRAL C25H26N2O2 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(N)cc4 201251 CHEMBL334314 0 405.92 6.21 29.54 2 0 1 7 N 6.12 6.12 3 29 .44 3 0 1 405.1496 NEUTRAL C25H24ClNO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(Cl)cc4 201252 CHEMBL123329 SCH-53695 0 387.47 5.31 49.77 3 1 1 7 N 9.72 .52 5.2 5.2 3 29 .56 4 1 1 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(O)cc4 201265 CHEMBL443280 0 415.52 5.35 38.77 3 0 1 9 N .24 5.35 5.35 3 31 .44 4 0 1 415.2147 NEUTRAL C27H29NO3 COCc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 201266 CHEMBL333439 0 385.5 6.04 29.54 2 0 1 7 N .4 6.23 6.23 3 29 .46 3 0 1 385.2042 NEUTRAL C26H27NO2 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(C)cc4 201268 CHEMBL122463 0 387.47 5.31 49.77 3 1 1 7 N 9.72 .52 5.2 5.2 3 29 .56 4 1 1 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccc(O)cc4 201269 CHEMBL334201 0 464.58 4.46 84.09 4 1 0 9 N 8.35 .2 4.45 4.4 3 33 .47 6 1 0 464.177 NEUTRAL C26H28N2O4S COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(NS(=O)(=O)C)cc4 201270 CHEMBL122545 0 414.54 5.71 32.78 3 0 1 8 N 4.86 6.44 6.44 3 31 .44 4 0 1 414.2307 NEUTRAL C27H30N2O2 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(cc4)N(C)C 201280 CHEMBL333932 0 463.57 7.11 38.77 3 0 1 9 N .27 7.49 7.49 4 35 .25 4 0 1 463.2147 NEUTRAL C31H29NO3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(Oc5ccccc5)cc4 201281 CHEMBL420906 0 443.58 6.46 38.77 3 0 1 9 N .45 7.21 7.21 3 33 .36 4 0 1 443.246 NEUTRAL C29H33NO3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC(C)(C)C)cc4 201304 CHEMBL122660 0 429.55 6.41 38.77 3 0 1 10 N .45 6.95 6.95 3 32 .35 4 0 1 429.2304 NEUTRAL C28H31NO3 CCCOc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 201305 CHEMBL123752 0 415.52 5.88 38.77 3 0 1 9 N .45 6.44 6.44 3 31 .41 4 0 1 415.2147 NEUTRAL C27H29NO3 CCOc1ccc(cc1)[C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 201347 CHEMBL123833 0 463.57 7.11 38.77 3 0 1 9 N 7.9 7.9 4 35 .25 4 0 1 463.2147 NEUTRAL C31H29NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(Oc5ccccc5)cc4 201348 CHEMBL432830 0 455.47 7.67 38.77 3 0 1 9 N 6.98 6.98 3 33 .31 4 0 1 455.1708 NEUTRAL C26H24F3NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC(F)(F)F)cc4 201350 CHEMBL334199 0 415.52 5.88 38.77 3 0 1 9 N .45 6.44 6.44 3 31 .41 4 0 1 415.2147 NEUTRAL C27H29NO3 CCOc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 201351 CHEMBL122387 0 401.5 5.53 38.77 3 0 1 8 N .33 6.42 6.42 3 30 .47 4 0 1 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccccc4OC 201366 CHEMBL121819 0 443.53 5.98 55.84 4 0 1 10 N 6.7 6.7 3 33 .22 5 0 1 443.2097 NEUTRAL C28H29NO4 CCC(=O)Oc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)cc4 201369 CHEMBL122742 0 449.56 5.08 72.06 4 0 1 8 N 4.8 4.8 3 32 .45 5 0 1 449.1661 NEUTRAL C26H27NO4S COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(cc4)S(=O)(=O)C 201370 CHEMBL333732 0 443.58 6.86 38.77 3 0 1 11 N .44 7.46 7.46 3 33 .24 4 0 1 443.246 NEUTRAL C29H33NO3 CCCCOc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 201397 CHEMBL123706 0 429.55 6.26 38.77 3 0 1 9 N .59 6.8 6.8 3 32 .38 4 0 1 429.2304 NEUTRAL C28H31NO3 COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccc(OC(C)C)cc4 201398 CHEMBL331924 0 429.55 6.26 38.77 3 0 1 9 N .59 6.8 6.8 3 32 .38 4 0 1 429.2304 NEUTRAL C28H31NO3 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC(C)C)cc4 201407 CHEMBL122755 0 417.56 6.09 54.84 3 0 1 8 N 6.33 6.33 3 30 .33 3 0 1 417.1762 NEUTRAL C26H27NO2S COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(SC)cc4 326428 CHEMBL194164 0 410.42 1.43 102.01 6 1 0 10 N 12.84 .15 .15 2 30 .47 8 1 0 410.1478 NEUTRAL C22H22N2O6 COC(=O)CNC(=O)C(N1C(CC1=O)C(=O)OCc2ccccc2)c3ccccc3 326432 CHEMBL369892 0 363.41 1.07 87.54 5 1 0 6 N .44 -.78 -.78 2 27 .78 7 1 0 363.1695 NEUTRAL C20H21N5O2 CC1CN(C(Cc2ccccc2)C(=O)NCC3N=Cc4cncnc34)C1=O 326461 CHEMBL196457 0 308.37 2.2 49.41 2 1 0 6 N 1 1 2 23 .83 4 1 0 308.1525 NEUTRAL C19H20N2O2 O=C(NCc1ccccc1)C(Cc2ccccc2)N3CCC3=O 326462 CHEMBL196458 0 300.4 2.48 49.41 2 1 0 5 N .78 .78 1 22 .85 4 1 0 300.1838 NEUTRAL C18H24N2O2 O=C(NCC1CCCCC1)C(N2CCC2=O)c3ccccc3 326475 CHEMBL195931 0 435.48 1.46 113.85 7 1 0 10 N .44 -1.13 -1.13 2 32 .44 9 1 0 435.1907 NEUTRAL C23H25N5O4 CCCC(N1C(CC1=O)C(=O)OCc2ccccc2)C(=O)NCC3N=Cc4cncnc34 326483 CHEMBL371518 0 465.54 2.43 104.8 5 2 0 11 N 12.63 .81 .81 2 34 .39 8 2 0 465.2264 NEUTRAL C26H31N3O5 COC(=O)C(Cc1ccccc1)NC(=O)C2CC(=O)N2C(C(=O)NCC(C)C)c3ccccc3 326490 CHEMBL362951 0 424.45 1.75 102.01 6 1 0 11 N 13.27 .83 .83 2 31 .44 8 1 0 424.1634 NEUTRAL C23H24N2O6 COC(=O)CNC(=O)C(Cc1ccccc1)N2C(CC2=O)C(=O)OCc3ccccc3 326496 CHEMBL363637 0 428.48 3.3 75.71 4 1 0 9 N 1.61 1.61 3 32 .42 6 1 0 428.1736 NEUTRAL C26H24N2O4 O=C(NCc1ccccc1)C(N2C(CC2=O)C(=O)OCc3ccccc3)c4ccccc4 326501 CHEMBL195616 0 328.45 3.27 49.41 2 1 0 6 N 2.26 2.26 1 24 .82 4 1 0 328.2151 NEUTRAL C20H28N2O2 CC1CN(C(Cc2ccccc2)C(=O)NCC3CCCCC3)C1=O 326504 CHEMBL193339 0 308.37 2.25 49.41 2 1 0 5 N .43 .43 2 23 .86 4 1 0 308.1525 NEUTRAL C19H20N2O2 CC1CC(=O)N1C(C(=O)NCc2ccccc2)c3ccccc3 326505 CHEMBL371594 0 465.54 2.56 104.81 5 2 0 12 N 12.63 .96 .96 2 34 .29 8 2 0 465.2264 NEUTRAL C26H31N3O5 CCCCNC(=O)C(N1C(CC1=O)C(=O)NC(Cc2ccccc2)C(=O)OC)c3ccccc3 326516 CHEMBL436294 0 349.39 .75 87.54 5 1 0 5 N 13.67 .44 -1.73 -1.73 2 26 .81 7 1 0 349.1539 NEUTRAL C19H19N5O2 CC1CN(C(C(=O)NCC2N=Cc3cncnc23)c4ccccc4)C1=O 326527 CHEMBL436121 0 469.49 1.71 113.85 7 1 0 9 N 13.67 .44 -.55 -.55 3 35 .38 9 1 0 469.175 NEUTRAL C26H23N5O4 O=C(NCC1N=Cc2cncnc12)C(N3C(CC3=O)C(=O)OCc4ccccc4)c5ccccc5 326547 CHEMBL196060 0 288.38 2.27 49.41 2 1 0 6 N 1.15 1.15 1 21 .82 4 1 0 288.1838 NEUTRAL C17H24N2O2 CC(C)CNC(=O)C(Cc1ccccc1)N2CC(C)C2=O 326548 CHEMBL372176 0 350.45 3.55 49.41 2 1 0 8 N 3.32 3.32 2 26 .59 4 1 0 350.1994 NEUTRAL C22H26N2O2 CCCCNC(=O)C(Cc1ccccc1)N2C(CC2=O)c3ccccc3 326554 CHEMBL426647 0 274.36 1.81 49.41 2 1 0 6 N .62 .62 1 20 .8 4 1 0 274.1681 NEUTRAL C16H22N2O2 CC(C)CNC(=O)C(Cc1ccccc1)N2CCC2=O 326555 CHEMBL371078 0 330.42 2.15 69.64 3 2 0 6 N 12.62 1.41 1.41 1 24 .79 5 2 0 330.1943 NEUTRAL C19H26N2O3 OC1CN(C(Cc2ccccc2)C(=O)NCC3CCCCC3)C1=O 326560 CHEMBL196978 0 479.57 2.75 104.8 5 2 0 12 N 12.83 1.74 1.74 2 35 .36 8 2 0 479.242 NEUTRAL C27H33N3O5 COC(=O)C(Cc1ccccc1)NC(=O)C2CC(=O)N2C(Cc3ccccc3)C(=O)NCC(C)C 326561 CHEMBL197266 0 448.55 4.37 75.71 4 1 0 9 N 3.04 3.04 2 33 .46 6 1 0 448.2362 NEUTRAL C27H32N2O4 CC1C(N(C(C(=O)NCC2CCCCC2)c3ccccc3)C1=O)C(=O)OCc4ccccc4 326573 CHEMBL196718 0 314.42 2.86 49.41 2 1 0 5 N 1.32 1.32 1 23 .85 4 1 0 314.1994 NEUTRAL C19H26N2O2 CC1CC(=O)N1C(C(=O)NCC2CCCCC2)c3ccccc3 326578 CHEMBL372844 0 302.41 2.98 49.41 2 1 0 8 N 2.05 2.05 1 22 .59 4 1 0 302.1994 NEUTRAL C18H26N2O2 CCCCNC(=O)C(CCC)N1C(CC1=O)c2ccccc2 326599 CHEMBL193437 0 471.59 3.17 104.8 5 2 0 12 N 12.83 1.61 1.61 1 34 .36 8 2 0 471.2733 NEUTRAL C26H37N3O5 CCCC(N1C(CC1=O)C(=O)NC(Cc2ccccc2)C(=O)OC)C(=O)NCC3CCCCC3 326600 CHEMBL364046 0 556.57 .58 163.17 9 3 1 11 N 11.29 .44 -.61 -.61 3 41 .23 12 3 1 556.207 NEUTRAL C29H28N6O6 COC(=O)C(Cc1ccccc1)NC(=O)C2C(O)C(=O)N2C(C(=O)NCC3N=Cc4cncnc34)c5ccccc5 326609 CHEMBL195233 0 363.41 .89 87.54 5 1 0 6 N 13.95 2.73 -.26 -.26 2 27 .77 7 1 0 363.1695 NEUTRAL C20H21N5O2 CC1CC(=O)N1C(Cc2ccccc2)C(=O)NCC3C=Nc4cncnc34 326613 CHEMBL195528 0 390.43 1.63 102.01 6 1 0 11 N 13.31 -.05 -.05 1 28 .46 8 1 0 390.1791 NEUTRAL C20H26N2O6 CCCC(N1C(C(C)C1=O)C(=O)OCc2ccccc2)C(=O)NCC(=O)OC 326623 CHEMBL196888 0 336.43 3.23 49.41 2 1 0 7 N 2.37 2.37 2 25 .62 4 1 0 336.1838 NEUTRAL C21H24N2O2 CCCCNC(=O)C(N1C(CC1=O)c2ccccc2)c3ccccc3 326624 CHEMBL193721 0 411.46 1.9 87.54 5 1 0 6 N 13.67 .44 .28 .28 3 31 .63 7 1 0 411.1695 NEUTRAL C24H21N5O2 O=C(NCC1N=Cc2cncnc12)C(N3C(CC3=O)c4ccccc4)c5ccccc5 329036 CHEMBL382923 0 585.59 2.53 139.92 8 5 1 10 N 13.26 1.93 1.93 3 42 .23 9 5 0 585.2174 NEUTRAL C31H33F2NO8 OCC1OC(COc2ccc(cc2)[C@@H]3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)C(O)C(O)C1O 329038 CHEMBL196217 0 649.66 2.69 171.43 10 4 1 11 N 12.78 1.93 1.93 3 45 .18 11 4 1 649.1793 NEUTRAL C31H33F2NO10S COC1OC(CS(=O)(=O)Oc2ccc(cc2)[C@@H]3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)C(O)C(O)C1O 329040 CHEMBL365526 0 649.66 2.11 182.43 10 5 1 11 N 13.05 .8 .8 3 45 .15 11 5 1 649.1793 NEUTRAL C31H33F2NO10S OCC1OC(CS(=O)(=O)Oc2ccc(cc2)[C@@H]3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)C(O)C(O)C1O 329052 CHEMBL370548 0 359.44 5.77 20.31 1 0 1 6 N 6.04 6.04 3 27 .51 2 0 1 359.1685 NEUTRAL C24H22FNO Fc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccccc4 329060 CHEMBL198686 0 C31H37F2NO5SSi CC(C)(C)[Si](C)(C)OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OS(=O)(=O)C)cc3)c4ccc(F)cc4 329076 CHEMBL199141 0 487.52 4.43 92.29 5 1 0 8 N 3.41 3.41 3 34 .38 6 1 0 487.1265 NEUTRAL C25H23F2NO5S CS(=O)(=O)Oc1ccc(cc1)[C@@H]2[C@@H](CCC(O)c3ccc(F)cc3)C(=O)N2c4ccc(F)cc4 329085 CHEMBL198414 0 549.59 6.01 92.29 5 1 2 9 N 5.13 5.13 4 39 .2 6 1 1 549.1422 NEUTRAL C30H25F2NO5S OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OS(=O)(=O)c4ccccc4)cc3)c5ccc(F)cc5 329096 CHEMBL195023 0 465.53 5.79 49.77 3 1 1 8 N 5.97 5.97 3 34 .43 4 1 1 465.2116 NEUTRAL C28H29F2NO3 CC(C)(C)Oc1ccc(cc1)[C@@H]2[C@@H](CCC(O)c3ccc(F)cc3)C(=O)N2c4ccc(F)cc4 344336 CHEMBL203730 0 223.29 1.47 54.84 3 0 0 3 Y .99 .99 1 15 .58 3 0 0 223.0667 NEUTRAL C11H13NO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2ccccc2 346664 CHEMBL383191 0 383.46 -4.13 135.47 7 3 0 5 N 4.27 8.31 -1.23 -3.83 0 26 .41 8 3 0 383.1515 ACID C17H25N3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC3CN[C@@H](C3)C(=O)N(C)C 346676 CHEMBL207169 0 C15H29NO4Si CCOC(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C 353984 CHEMBL214386 0 349.77 -2.48 112.72 5 3 0 4 N 3.11 6.87 -1.6 -4.84 1 24 .52 7 4 0 349.0829 ACID C16H16ClN3O4 NC(C(=O)NC1C2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 367327 CHEMBL374539 0 661.7 -.63 176.09 11 3 2 9 N 2.46 6.25 2.11 -2.02 2 47 .23 12 3 1 661.2006 ACID C33H32FN5O7S OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC5=C(N6[C@H](SC5)[C@H](NC(=O)Cc7ccccc7)C6=O)C(=O)O)CC4)c(F)cc3C1=O 367328 CHEMBL218556 0 781.85 1.16 174.32 12 2 2 13 N 6.44 6.25 4.93 3.98 3 56 .14 13 2 1 781.2582 ACID C41H40FN5O8S COc1ccc(COC(=O)C2=C(CN3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)CS[C@@H]7[C@H](NC(=O)Cc8ccccc8)C(=O)N27)cc1 367329 CHEMBL219053 0 705.71 2.31 202.39 12 3 2 10 N 2.65 .9 2.45 -2 2 50 .24 14 3 1 705.1905 ACID C34H32FN5O9S OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)OCC5=C(N6[C@H](SC5)[C@H](NC(=O)Cc7ccccc7)C6=O)C(=O)O)c(F)cc3C1=O 367330 CHEMBL219054 0 871.93 5.73 191.39 12 2 3 14 N 4.1 .67 .39 -2.53 4 63 .09 14 2 2 871.2687 ACID C47H42FN5O9S OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)OCC5=C(N6[C@H](SC5)[C@H](NC(=O)Cc7ccccc7)C6=O)C(=O)OC(c8ccccc8)c9ccccc9)c(F)cc3C1=O 367331 CHEMBL384452 0 578.42 3.75 110.24 6 1 1 9 N 13.61 3.02 3.02 2 33 .21 7 1 0 578.0372 NEUTRAL C24H23IN2O5S COc1ccc(COC(=O)C2=C(CI)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1 367332 CHEMBL218159 0 514.59 3.5 121.24 6 2 1 9 N 13.65 2.91 2.91 3 37 .33 7 2 0 514.1562 NEUTRAL C29H26N2O5S OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 367379 CHEMBL385813 0 486.97 3.07 110.24 6 1 0 9 N 13.61 2.48 2.48 2 33 .33 7 1 0 486.1016 NEUTRAL C24H23ClN2O5S COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1 371579 CHEMBL389847 R-1558 | Tomopenem | Ro-490846 | R-1L5685 | Ro-4908463 | CS-023 | R-115685 0 537.63 -5.92 217.68 9 6 2 9 N 4.27 11.09 -4.16 -7.16 0 37 .09 13 7 2 537.237 ZWITTERION C23H35N7O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3C[C@H](N(C)C3)C(=O)N4CC[C@@H](C4)NC(=O)CNC(=N)N 371631 CHEMBL1435 Ancef | 46083 | Kefzol | Cefazil | Zolicef | Cefazolin | Cephazolin | SK&F-41558 | Cefazolin Sodium 4 454.51 -1.33 234.92 11 2 1 7 N 2.6 .45 -.7 -4.41 2 29 .37 12 2 1 454.03 ACID C14H14N8O4S3 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1 371655 CHEMBL1436 Ximos | Cefuroximine | Cefuroxime Sodium | Cefuroxime | Anaptivan | Ceftin | 640/359 | Kefuros | Kefurox | Zinacef 4 424.39 -.4 199.06 9 3 0 8 N 2.59 .26 -3.48 1 29 .28 12 4 1 424.0689 ACID C16H16N4O8S CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3occc3 371745 CHEMBL222645 Floxapen | BRL-2039 | Floxacillin | Flucloxacillin Sodium | Flucloxacillin 0 453.87 2.51 138.04 6 2 0 4 N 2.44 2.89 -.84 2 30 .68 8 2 0 453.0561 ACID C19H17ClFN3O5S Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(F)cccc4Cl 372385 CHEMBL186 Cefepime | Cefepime hydrochloride (arginine formulation) | Maxipime | BMY-28142 | Cefepime HCl 4 480.56 -2.98 203.58 9 2 0 7 N 2.46 1.7 -2.84 -2.29 1 32 .18 11 3 1 480.125 ACID C19H24N6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]3(C)CCCC3)\c4csc(N)n4 372780 CHEMBL222913 Ceftiofur | Ceftiofur HCl | CM-31-916 | Ceftiofur Sodium | U-64279A | U-64279E 0 523.56 .71 256.26 11 3 2 9 N 2.63 1.7 1.66 -2.1 2 34 .23 12 4 1 523.029 ACID C19H17N5O7S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)\c4csc(N)n4 374064 CHEMBL1443 Unipen | Nallpen | WY-3277 | Nafcillin | Nafcillin Sodium 4 414.47 2.33 121.24 6 2 0 5 N 2.44 2.6 -1.13 2 29 .72 7 2 0 414.1249 ACID C21H22N2O5S CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O 375174 CHEMBL225625 0 580.61 -.71 202.72 9 2 1 8 N 4.07 5.96 -5.27 -4.68 3 41 .2 13 3 1 580.174 ACID C27H28N6O7S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4c(nc(C(=O)c5ccc[n+](CC(=O)N)c5)c4s3)N6CCOCC6 375407 CHEMBL434744 0 430.48 -2.36 152.47 7 3 0 5 N 4.25 7.21 -1.72 -4.51 2 30 .35 9 3 0 430.1311 ACID C20H22N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)[C@@H]5CCCN5)c4s3 375415 CHEMBL225509 0 446.48 -3.45 172.7 8 4 0 5 N 4.25 6.4 -2.15 -5.12 2 31 .27 10 4 0 446.126 ACID C20H22N4O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)[C@@H]5C[C@@H](O)CN5)c4s3 375416 CHEMBL442797 0 444.5 -1.91 152.47 7 3 0 5 N 4.25 7.51 -1.35 -4.01 2 31 .36 9 3 0 444.1467 ACID C21H24N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)C5CCCCN5)c4s3 375425 CHEMBL387763 0 444.5 -2.34 152.47 7 3 0 5 N 4.26 9.57 -2.46 -4.96 2 31 .35 9 3 0 444.1467 ZWITTERION C21H24N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)C5CCNCC5)c4s3 375426 CHEMBL225643 0 443.5 1.89 168.69 6 2 0 5 N 4.26 3.2 -.53 -3.56 3 30 .45 8 2 0 443.061 ACID C20H17N3O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5cccs5)c4s3 375437 CHEMBL388379 0 444.48 .69 181.58 7 2 0 5 N 4.25 2.42 -1.89 -4.93 3 30 .43 9 2 0 444.0562 ACID C19H16N4O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5cncs5)c4s3 375438 CHEMBL224924 0 438.46 .79 153.33 7 2 0 5 N 4.25 2.5 -1.83 -4.87 3 31 .44 9 2 0 438.0998 ACID C21H18N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5cccnc5)c4s3 375446 CHEMBL389417 0 438.46 .79 153.33 7 2 0 5 N 4.24 2.04 -2.03 -5.08 3 31 .44 9 2 0 438.0998 ACID C21H18N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5ccncc5)c4s3 375453 CHEMBL389448 0 488.52 2.13 153.33 7 2 0 5 N 4.25 2.5 -.29 -3.33 4 35 .32 9 2 0 488.1154 ACID C25H20N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5cnc6ccccc6c5)c4s3 375460 CHEMBL224385 0 490.53 2.44 145.38 6 2 0 5 N 4.27 3.67 0 -3.02 4 35 .33 9 2 0 490.1311 ACID C25H22N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5cn(C)c6ccccc56)c4s3 375461 CHEMBL376589 CP-5068 0 436.51 -1.67 185.59 6 2 0 6 N 4.11 -5.47 -4.87 2 29 .31 9 3 0 436.0875 ACID C18H20N4O5S2 CSc1c2sc(cn2c[n+]1CC(=O)N)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 375468 CHEMBL224839 0 452.48 .07 147.16 6 1 0 5 N 4.23 1.48 -4.84 -4.24 3 32 .33 9 1 0 452.1154 ACID C22H20N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](C)c5)c4s3 375469 CHEMBL387640 ME1036 0 495.51 -1.08 190.25 7 2 0 7 N 4.23 1.35 -5.68 -5.08 3 35 .24 11 3 1 495.1213 ACID C23H21N5O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CC(=O)N)c5)c4s3 375475 CHEMBL388160 0 560.6 -1.77 227.73 8 3 1 9 N 4.23 1.47 -6.74 -6.14 3 38 .15 13 4 1 560.1148 ACID C23H24N6O7S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CCNS(=O)(=O)N)c5)c4s3 375483 CHEMBL390365 0 528.58 1.65 147.16 6 1 1 7 N 4.23 1.53 -3.75 -3.15 4 38 .22 9 1 0 528.1467 ACID C28H24N4O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](Cc6ccccc6)c5)c4s3 375489 CHEMBL225371 0 496.49 -.45 184.45 8 2 0 7 N 2.21 1.38 -5.45 -5.85 3 35 .25 11 2 1 496.1053 ACID C23H20N4O7S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CC(=O)O)c5)c4s3 375517 CHEMBL223500 0 544.6 -.33 189.67 8 1 1 8 N 4.23 1.42 -6.28 -5.68 3 37 .23 11 1 1 544.1086 ACID C24H24N4O7S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CCS(=O)(=O)C)c5)c4s3 375523 CHEMBL375052 0 509.58 .21 150.4 7 1 1 8 N 4.23 7.78 -5.33 -5.21 3 36 .26 10 1 0 509.1733 ACID C25H27N5O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CCN(C)C)c5)c4s3 375533 CHEMBL438658 0 509.53 -1.12 190.25 7 2 1 7 N 4.23 2.36 -4.27 -3.67 3 36 .23 11 3 1 509.1369 ACID C24H23N5O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4c(C)nc(C(=O)c5ccc[n+](CC(=O)N)c5)c4s3 375542 CHEMBL426007 0 523.56 -.45 190.25 7 2 1 8 N 4.24 2.29 -3.76 -3.16 3 37 .23 11 3 1 523.1526 ACID C25H25N5O6S CCc1nc(C(=O)c2ccc[n+](CC(=O)N)c2)c3sc(cn13)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 375552 CHEMBL376604 0 535.57 -.36 190.25 7 2 1 8 N 4.23 2.51 -3.6 -3 3 38 .22 11 3 1 535.1526 ACID C26H25N5O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4c(nc(C(=O)c5ccc[n+](CC(=O)N)c5)c4s3)C6CC6 375560 CHEMBL225502 0 539.56 -1.38 199.48 8 2 1 9 N 4.22 .88 -4.78 -4.18 3 38 .19 12 3 1 539.1475 ACID C25H25N5O7S COCc1nc(C(=O)c2ccc[n+](CC(=O)N)c2)c3sc(cn13)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 375578 CHEMBL224075 0 529.95 -.22 190.25 7 2 1 7 N 4.18 -4.34 -3.74 3 36 .24 11 3 1 529.0823 ACID C23H20ClN5O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4c(Cl)nc(C(=O)c5ccc[n+](CC(=O)N)c5)c4s3 375586 CHEMBL390366 0 541.6 -.01 215.55 8 2 1 8 N 4.2 .85 -4.05 -3.45 3 37 .17 11 3 1 541.109 ACID C24H23N5O6S2 CSc1nc(C(=O)c2ccc[n+](CC(=O)N)c2)c3sc(cn13)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 375621 CHEMBL225280 0 524.55 .13 173.45 8 1 1 9 N 4.23 1.38 -4.3 -3.7 3 37 .18 11 1 1 524.1366 ACID C25H24N4O7S CCOC(=O)C[n+]1cccc(c1)C(=O)c2ncn3cc(sc23)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 375628 CHEMBL224938 0 494.52 -.35 164.23 7 1 0 7 N 4.23 1.37 -4.89 -4.29 3 35 .27 10 1 0 494.126 ACID C24H22N4O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CC(=O)C)c5)c4s3 375637 CHEMBL388989 0 548.49 .74 164.23 7 1 1 8 N 4.23 1.26 -3.77 -3.17 3 38 .25 10 1 0 548.0977 ACID C24H19F3N4O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CC(=O)C(F)(F)F)c5)c4s3 378225 CHEMBL1449 Ticar | Monapen | Ticarcillin Monosodium | Ticarcillin Disodium | Ticarcillin Sodium | Ticarcillin | Ticillin | BRL-2288 4 384.43 .39 177.55 7 3 0 5 N 2.44 1.24 -3.51 1 25 .49 8 3 0 384.045 ACID C15H16N2O6S2 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O 381097 CHEMBL229498 0 422.52 -1.35 168.52 6 2 0 6 N 4.09 5.87 -5.9 -5.31 2 28 .33 8 3 0 422.1082 ACID C18H22N4O4S2 CSc1c2sc(cn2c[n+]1CCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381120 CHEMBL374401 0 436.55 -1.29 168.52 6 2 0 7 N 4.12 8.25 -6.12 -6.2 2 29 .31 8 3 0 436.1239 ACID C19H24N4O4S2 CSc1c2sc(cn2c[n+]1CCCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381121 CHEMBL263270 0 450.57 -.71 168.52 6 2 0 8 N 4.13 9.72 -6.06 -6.44 2 30 .23 8 3 0 450.1395 ZWITTERION C20H26N4O4S2 CSc1c2sc(cn2c[n+]1CCCCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381123 CHEMBL229661 0 478.63 .2 168.52 6 2 0 10 N 4.13 10.52 -5.63 -6.02 2 32 .21 8 3 0 478.1708 ZWITTERION C22H30N4O4S2 CSc1c2sc(cn2c[n+]1CCCCCCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381125 CHEMBL388498 0 448.56 -1.01 154.53 6 2 0 5 N 4.12 7.88 -5.34 -5.23 2 30 .34 8 2 0 448.1239 ACID C20H24N4O4S2 CSc1c2sc(cn2c[n+]1[C@H]3CCNC3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 381127 CHEMBL229662 0 462.59 -.95 154.53 6 2 0 5 N 4.12 8.83 -5.47 -5.76 2 31 .33 8 2 0 462.1395 ZWITTERION C21H26N4O4S2 CSc1c2sc(cn2c[n+]1C3CCNCC3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 381129 CHEMBL229663 0 462.59 -.43 154.53 6 2 0 6 N 4.12 8.76 -5.51 -5.78 2 31 .34 8 2 0 462.1395 ZWITTERION C21H26N4O4S2 CSc1c2sc(cn2c[n+]1C[C@@H]3CCCN3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 381136 CHEMBL229712 0 463.57 -1.29 178.38 6 3 0 9 N 4.13 10.47 -6.03 -6.43 2 31 .1 9 3 0 463.1348 ZWITTERION C20H25N5O4S2 CSc1c2sc(cn2c[n+]1CCCNC=N)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381139 CHEMBL388499 0 477.6 -1.22 178.38 6 3 0 9 N 4.13 11.37 -5.9 -6.3 2 32 .1 9 3 0 477.1504 ZWITTERION C21H27N5O4S2 CSc1c2sc(cn2c[n+]1CCCNC(=N)C)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381141 CHEMBL390067 0 489.61 -1.16 169.59 6 2 0 6 N 4.12 10.15 -5.65 -6.05 2 33 .17 9 2 0 489.1504 ZWITTERION C22H27N5O4S2 CSc1c2sc(cn2c[n+]1[C@H]3CCN(C3)C(=N)C)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 381143 CHEMBL390068 0 495.64 -.22 217.67 7 3 0 9 N 4.13 8.43 -5.75 -5.9 2 32 .11 9 4 0 495.1069 ACID C20H25N5O4S3 CSc1c2sc(cn2c[n+]1CCCSC(=N)N)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381146 CHEMBL229507 0 557.71 1.24 217.67 7 3 1 9 N 4.13 8.34 -4.49 -4.6 3 37 .12 9 4 0 557.1225 ACID C25H27N5O4S3 CSc1c2sc(cn2c[n+]1Cc3cccc(CSC(=N)N)c3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 381155 CHEMBL426365 0 478.58 -1.52 174.76 7 3 0 6 N 4.12 7.88 -5.77 -5.69 2 32 .26 9 3 0 478.1345 ACID C21H26N4O5S2 CSc1c2sc(cn2c[n+]1[C@@H]3CN[C@H](CO)C3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 381156 CHEMBL438479 0 506.6 -1.17 180.83 8 2 1 7 N 4.12 5.61 -4.88 -4.29 2 34 .2 10 2 0 506.1294 ACID C22H26N4O6S2 COC(=O)[C@@H]1C[C@@H](CN1)[n+]2cn3cc(sc3c2SC)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 381157 CHEMBL388303 0 492.57 -4.1 191.83 8 3 0 6 N 2.04 8.5 -5.05 -4.51 2 33 .21 10 3 0 492.1137 ACID C21H24N4O6S2 CSc1c2sc(cn2c[n+]1[C@@H]3CN[C@@H](C3)C(=O)O)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 381158 CHEMBL229558 0 519.64 -1.61 174.84 7 2 1 6 N 4.12 6.57 -4.44 -3.85 2 35 .26 10 2 0 519.161 ACID C23H29N5O5S2 CSc1c2sc(cn2c[n+]1[C@@H]3CN[C@@H](C3)C(=O)N(C)C)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 381159 CHEMBL442060 0 450.57 -.84 168.52 6 2 0 7 N 4.13 8.31 -6.17 -6.27 2 30 .32 8 3 0 450.1395 ACID C20H26N4O4S2 CSc1c2sc(cn2c[n+]1C[C@H](C)CN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381160 CHEMBL229559 0 466.57 -1.46 177.75 7 2 0 8 N 4.12 6.41 -6.13 -5.57 2 31 .27 9 3 0 466.1345 ACID C20H26N4O5S2 CO[C@H](CN)C[n+]1cn2cc(sc2c1SC)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381161 CHEMBL229611 0 484.56 -1.32 177.75 7 2 0 9 N 4.12 5.95 -5.9 -5.31 2 32 .25 9 3 0 484.125 ACID C20H25FN4O5S2 CSc1c2sc(cn2c[n+]1C[C@@H](CN)OCF)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381162 CHEMBL389877 0 452.55 -1.86 188.75 7 3 0 7 N 4.12 6.78 -6.9 -6.55 2 30 .25 9 4 0 452.1188 ACID C19H24N4O5S2 CSc1c2sc(cn2c[n+]1C[C@H](O)CN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381163 CHEMBL229612 0 482.64 -.74 193.82 7 2 0 9 N 4.13 8.81 -5.36 -5.64 2 31 .2 8 3 0 482.1116 ZWITTERION C20H26N4O4S3 CSc1c2sc(cn2c[n+]1CCSCCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 381164 CHEMBL229613 0 514.64 -1.76 211.04 8 2 1 9 N 4.12 6.93 -6.46 -5.97 2 33 .22 10 3 0 514.1014 ACID C20H26N4O6S3 CSc1c2sc(cn2c[n+]1CCS(=O)(=O)CCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-] 382935 CHEMBL389492 0 445.85 1.56 114.04 6 2 0 8 N 9 .38 1.23 1.2 2 31 .21 9 2 0 445.1041 NEUTRAL C21H20ClN3O6 COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3ccccc3 382936 CHEMBL226998 0 480.3 2.23 114.04 6 2 0 8 N 8.18 1.31 1.22 2 32 .2 9 2 0 479.0651 NEUTRAL C21H19Cl2N3O6 COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3ccccc3Cl 382937 CHEMBL227054 0 480.3 2.23 114.04 6 2 0 8 N 8.7 2.09 2.04 2 32 .2 9 2 0 479.0651 NEUTRAL C21H19Cl2N3O6 COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3cccc(Cl)c3 382938 CHEMBL387513 0 480.3 2.23 114.04 6 2 0 8 N 8.56 2.06 2 2 32 .2 9 2 0 479.0651 NEUTRAL C21H19Cl2N3O6 COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3ccc(Cl)cc3 382939 CHEMBL227055 0 490.85 1.46 159.85 8 2 0 9 N 8.31 .98 .94 2 34 .1 12 2 1 490.0891 NEUTRAL C21H19ClN4O8 COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3ccccc3[N+](=O)[O-] 382940 CHEMBL227109 0 490.85 1.46 159.85 8 2 0 9 N 8.34 1.47 1.38 2 34 .1 12 2 1 490.0891 NEUTRAL C21H19ClN4O8 COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3cccc(c3)[N+](=O)[O-] 382941 CHEMBL387730 0 490.85 1.46 159.85 8 2 0 9 N 8.15 1.6 1.56 2 34 .1 12 2 1 490.0891 NEUTRAL C21H19ClN4O8 COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3ccc(cc3)[N+](=O)[O-] 382942 CHEMBL227110 0 422.82 5.28 111.07 6 1 1 5 N 8.45 4.89 4.85 3 30 .2 8 1 1 422.0782 NEUTRAL C21H15ClN4O4 Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccccc3)N=Nc4cccc(c4)[N+](=O)[O-] 382943 CHEMBL438845 0 440.81 5.48 111.07 6 1 1 5 N 8.45 5 4.96 3 31 .19 8 1 1 440.0688 NEUTRAL C21H14ClFN4O4 Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(F)cc3)N=Nc4cccc(c4)[N+](=O)[O-] 382944 CHEMBL227161 0 457.27 5.94 111.07 6 1 1 5 N 8.45 4.94 4.91 3 31 .17 8 1 1 456.0392 NEUTRAL C21H14Cl2N4O4 Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(Cl)cc3)N=Nc4cccc(c4)[N+](=O)[O-] 230601 CHEMBL344810 0 185.2 -.37 71.91 4 0 0 2 N -1.19 -1.19 0 12 .43 4 0 0 185.0147 NEUTRAL C7H7NO3S COC(=O)C1=CSC2CC(=O)N12 230603 CHEMBL138537 0 239.29 1.17 71.91 4 0 0 5 N .02 .02 0 16 .41 4 0 0 239.0616 NEUTRAL C11H13NO3S CC[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCC=C 230606 CHEMBL141727 0 240.28 -1.12 75.15 4 0 0 1 N -2.82 -2.82 0 16 .54 5 0 0 240.0569 NEUTRAL C10H12N2O3S O=C(N1CCOCC1)C2=CSC3CC(=O)N23 230607 CHEMBL141679 0 297.33 .38 98.21 6 0 0 7 N -.57 -.57 0 20 .38 6 0 0 297.0671 NEUTRAL C13H15NO5S C[C@@H](OC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCC=C 230609 CHEMBL141860 0 260.31 .57 74.71 3 1 0 3 N -.69 -.69 1 18 .81 4 1 0 260.0619 NEUTRAL C13H12N2O2S O=C(NCc1ccccc1)C2=CSC3CC(=O)N23 230652 CHEMBL138324 0 226.3 -.08 74.71 3 1 0 2 N -1.09 -1.09 0 15 .67 4 1 0 226.0776 NEUTRAL C10H14N2O2S CC(C)(C)NC(=O)C1=CSC2CC(=O)N12 230666 CHEMBL138590 0 274.34 .78 65.92 3 0 0 3 N -.75 -.75 1 19 .77 4 0 0 274.0776 NEUTRAL C14H14N2O2S CN(Cc1ccccc1)C(=O)C2=CSC3CC(=O)N23 230686 CHEMBL336666 0 276.31 .55 83.94 4 1 0 3 N 1.23 -1 -1 1 19 .82 5 1 0 276.0569 NEUTRAL C13H12N2O3S COc1ccc(NC(=O)C2=CSC3CC(=O)N23)cc1 230720 CHEMBL137976 0 261.3 1.22 71.91 4 0 0 4 N .06 .06 1 18 .6 4 0 0 261.046 NEUTRAL C13H11NO3S O=C(OCc1ccccc1)C2=CS[C@@H]3CC(=O)N23 230721 CHEMBL337586 0 306.29 1.11 117.73 6 0 0 5 N -.17 -.17 1 21 .35 7 0 0 306.031 NEUTRAL C13H10N2O5S [O-][N+](=O)c1ccc(COC(=O)C2=CSC3CC(=O)N23)cc1 230745 CHEMBL142116 0 261.3 1.22 71.91 4 0 0 4 N .06 .06 1 18 .6 4 0 0 261.046 NEUTRAL C13H11NO3S O=C(OCc1ccccc1)C2=CSC3CC(=O)N23 230790 CHEMBL344699 0 224.28 -.35 65.92 3 0 0 1 N -2.02 -2.02 0 15 .57 4 0 0 224.0619 NEUTRAL C10H12N2O2S O=C(N1CCCC1)C2=CSC3CC(=O)N23 230791 CHEMBL345102 0 226.3 -.11 65.92 3 0 0 3 N -1.25 -1.25 0 15 .63 4 0 0 226.0776 NEUTRAL C10H14N2O2S CCN(CC)C(=O)C1=CSC2CC(=O)N12 230792 CHEMBL422640 0 246.29 .56 74.71 3 1 0 2 N .38 -.93 -.93 1 17 .78 4 1 0 246.0463 NEUTRAL C12H10N2O2S O=C(Nc1ccccc1)C2=CSC3CC(=O)N23 230866 CHEMBL137831 0 319.33 1.07 98.21 6 0 0 6 N -.02 -.02 1 22 .57 6 0 0 319.0514 NEUTRAL C15H13NO5S COC(=O)c1ccc(COC(=O)C2=CSC3CC(=O)N23)cc1 230867 CHEMBL344877 0 291.32 1.2 81.14 5 0 0 5 N -.05 -.05 1 20 .6 5 0 0 291.0565 NEUTRAL C14H13NO4S COc1ccc(COC(=O)C2=CS[C@@H]3CC(=O)N23)cc1 230894 CHEMBL342854 0 291.32 1.2 81.14 5 0 0 5 N -.05 -.05 1 20 .6 5 0 0 291.0565 NEUTRAL C14H13NO4S COc1ccc(COC(=O)C2=CSC3CC(=O)N23)cc1 230923 CHEMBL140949 0 261.3 1.22 71.91 4 0 0 4 N .06 .06 1 18 .6 4 0 0 261.046 NEUTRAL C13H11NO3S O=C(OCc1ccccc1)C2=CS[C@H]3CC(=O)N23 231088 CHEMBL137991 0 297.33 .38 98.21 6 0 0 7 N -.57 -.57 0 20 .38 6 0 0 297.0671 NEUTRAL C13H15NO5S C[C@H](OC(=O)C)[C@H]1[C@H]2SC=C(N2C1=O)C(=O)OCC=C 231118 CHEMBL343964 0 215.23 -.52 81.14 5 0 0 4 N -1.39 -1.39 0 14 .36 5 0 0 215.0252 NEUTRAL C8H9NO4S COCOC(=O)C1=CSC2CC(=O)N12 231121 CHEMBL342923 0 297.33 .38 98.21 6 0 0 7 N -.57 -.57 0 20 .38 6 0 0 297.0671 NEUTRAL C13H15NO5S C[C@H](OC(=O)C)[C@@H]1[C@H]2SC=C(N2C1=O)C(=O)OCC=C 231122 CHEMBL140015 0 297.33 .38 98.21 6 0 0 7 N -.57 -.57 0 20 .38 6 0 0 297.0671 NEUTRAL C13H15NO5S C[C@H](OC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCC=C 231144 CHEMBL139379 0 211.24 .25 71.91 4 0 0 4 N -1.03 -1.03 0 14 .38 4 0 0 211.0303 NEUTRAL C9H9NO3S C=CCOC(=O)C1=CSC2CC(=O)N12 231146 CHEMBL139027 0 303.38 2.45 71.91 4 0 0 7 N 1.8 1.8 1 21 .44 4 0 0 303.0929 NEUTRAL C16H17NO3S O=C(OCCCCc1ccccc1)C2=CSC3CC(=O)N23 231147 CHEMBL138663 0 395.6 6.44 71.91 4 0 1 17 N 6.45 6.45 0 27 .16 4 0 1 395.2494 NEUTRAL C22H37NO3S CCCCCCCCCCCCCCCCOC(=O)C1=CSC2CC(=O)N12 231180 CHEMBL337318 0 241.31 1.42 71.91 4 0 0 6 N .84 .84 0 16 .4 4 0 0 241.0773 NEUTRAL C11H15NO3S CCCCCOC(=O)C1=CSC2CC(=O)N12 233534 CHEMBL140225 0 143.14 -1.11 49.77 3 1 0 1 Y -.63 -.63 0 10 .47 4 1 0 143.0582 NEUTRAL C6H9NO3 OC[C@H]1CN2[C@H](CC2=O)O1 233607 CHEMBL141958 0 315.32 -4.39 142.19 7 4 0 6 N 2.84 8.48 -.56 -3.15 0 22 .36 9 5 0 315.143 ACID C13H21N3O6 CC(C)C(N)C(=O)NC(C(O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)O 235501 CHEMBL143247 0 231.23 -1.18 100.13 5 1 0 1 N 2.72 -.12 -3.83 0 15 .57 6 1 0 231.0201 ACID C8H9NO5S C[C@]12C[C@]1(N3[C@@H](CC3=O)S2(=O)=O)C(=O)O 235504 CHEMBL347968 0 231.23 -1.18 100.13 5 1 0 1 N 2.72 -.12 -3.83 0 15 .57 6 1 0 231.0201 ACID C8H9NO5S C[C@@]12C[C@@]1(N3[C@@H](CC3=O)S2(=O)=O)C(=O)O 235770 CHEMBL348231 0 866.31 -5.35 321.65 14 9 3 22 N 3.12 7.7 -2.86 -5.53 1 60 .03 22 10 2 865.3373 ACID C37H52ClN9O13 CC(=O)N(O)CCC[C@@H](N)C(=O)N[C@H](CCCN(O)C(=O)C)C(=O)N[C@H](CCCN(O)C(=O)C)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 235907 CHEMBL143641 0 440.52 .25 130.75 6 2 0 6 N 2.44 -1.58 -.98 2 31 .49 8 2 0 440.1518 ACID C22H24N4O4S C[n+]1ccccc1NC(C(=O)NC2C3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c4ccccc4 235996 CHEMBL344081 0 440.52 .6 130.75 6 2 0 6 N 2.44 -1.85 -1.25 2 31 .5 8 2 0 440.1518 ACID C22H24N4O4S C[n+]1ccc(NC(C(=O)NC2C3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c4ccccc4)cc1 236147 CHEMBL143386 0 882.31 -5.59 341.88 15 10 3 22 N 4.72 4.72 1 61 .03 23 11 2 881.3322 NEUTRAL C37H52ClN9O14 CC(=O)N(O)CCC[C@@H](N)C(=O)N[C@H](CCCN(O)C(=O)C)C(=O)N[C@H](CCCN(O)C(=O)C)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccc(O)cc3 236164 CHEMBL140531 0 454.76 1.27 110.88 6 1 0 7 N 2.45 2.47 3.07 1 27 .38 7 1 0 453.0084 ACID C16H18Cl3N3O4S CC1(C)SC2C(Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3)C(=O)N2[C@H]1C(=O)[O-] 236166 CHEMBL142875 0 421.53 -2.15 156.29 7 3 0 6 N 4.27 8.88 .01 -2.5 1 28 .44 7 3 0 421.113 ZWITTERION C19H23N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4ccns4 236234 CHEMBL357861 0 513.57 1.14 170.55 9 1 1 8 N 2.63 .67 -4.04 -3.44 3 35 .26 10 1 0 513.1053 ACID C22H20FN7O3S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5ccc(F)cc5)cc4)C3=O)C(=O)[O-] 236238 CHEMBL344416 0 477.52 -.79 196.84 11 1 1 8 N 2.62 .67 -4.29 -3.69 2 32 .22 12 1 1 477.0889 ACID C18H19N7O5S2 COC(=O)c1c[n+](C)ccc1N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C 236239 CHEMBL336876 0 433.51 -.16 170.55 9 1 0 6 N 2.63 .67 -5.23 -4.63 2 29 .37 10 1 0 433.0991 ACID C17H19N7O3S2 Cc1c[n+](C)ccc1N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C 236266 CHEMBL341842 0 381.45 1.45 101.65 5 1 0 5 N 3.13 -3.46 -2.86 2 27 .62 6 1 0 381.1147 ACID C20H19N3O3S CC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C2=O)C(=O)[O-] 236267 CHEMBL143607 0 517.51 .21 179.77 10 1 1 10 N 2.63 .67 -3.96 -3.36 2 34 .26 11 1 1 517.0814 ACID C18H18F3N7O4S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](COCC(F)(F)F)cc4)C3=O)C(=O)[O-] 236275 CHEMBL337528 0 514.51 .48 182.99 10 1 1 11 N 2.68 -3.16 -2.56 2 36 .15 12 1 1 514.1158 ACID C23H22N4O8S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](COCc4ccc(cc4)[N+](=O)[O-])cc3)C2=O)C(=O)[O-] 236305 CHEMBL342334 0 397.45 .36 121.88 6 2 0 6 N 2.77 -4 -3.4 2 28 .54 7 2 0 397.1096 ACID C20H19N3O4S OCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C2=O)C(=O)[O-] 236306 CHEMBL341598 0 449.51 -3 179.77 10 1 0 8 N 2.63 .67 -3.78 -3.18 2 30 .25 11 1 1 449.094 ACID C17H19N7O4S2 CCO[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1 236317 CHEMBL344839 0 666.98 1.59 206.08 12 1 2 13 N 2.62 .67 -.8 -.2 2 41 .11 13 1 1 665.0452 ACID C23H26Cl3N7O6S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](COCC(Cl)(Cl)Cl)cc4C(=O)OC(C)(C)C)C3=O)C(=O)[O-] 236350 CHEMBL139831 0 363.39 -.85 127.95 7 1 0 6 N 2.68 -4.82 -4.22 1 25 .4 8 1 0 363.0889 ACID C16H17N3O5S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](C)cc3)C2=O)C(=O)[O-] 236367 CHEMBL343687 0 367.42 1 101.65 5 1 0 5 N 3.01 -3.87 -3.27 2 26 .63 6 1 0 367.0991 ACID C19H17N3O3S [O-]C(=O)C1=CCS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12 236370 CHEMBL143413 0 439.48 .73 127.95 7 1 0 8 N 2.68 -3.73 -3.13 2 31 .37 8 1 0 439.1202 ACID C22H21N3O5S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C2=O)C(=O)[O-] 236371 CHEMBL143414 0 510.78 .6 137.18 8 1 1 10 N 2.68 -2.64 -2.04 1 31 .21 9 1 0 508.9982 ACID C18H18Cl3N3O6S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3)C2=O)C(=O)[O-] 236456 CHEMBL357599 0 419.48 -1 170.55 9 1 0 6 N 2.6 .67 -4.97 -4.37 2 28 .35 10 1 0 419.0834 ACID C16H17N7O3S2 C[n+]1ccccc1NC2C3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C 236465 CHEMBL143806 0 383.46 1.4 101.65 5 1 0 5 N 2.45 1.39 1.99 2 27 .62 6 1 0 383.1304 ACID C20H21N3O3S CC1(C)SC2C(Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N2[C@H]1C(=O)[O-] 236512 CHEMBL357662 0 433.51 -.3 170.55 9 1 0 7 N 2.63 .67 -5.32 -4.72 2 29 .35 10 1 0 433.0991 ACID C17H19N7O3S2 CC[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1 236521 CHEMBL358333 0 395.39 -.94 150.48 8 3 0 6 N 7.06 -3.3 -5.11 1 27 .41 10 3 0 395.0787 NEUTRAL C16H17N3O7S CS(=O)(=O)OC1=C(N2[C@H](CN1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O 236522 CHEMBL141188 0 317.3 -.56 118.97 6 4 0 4 N 6.34 .92 -2.76 -4.61 1 23 .55 8 4 0 317.1012 ACID C15H15N3O5 OC(=O)C1=C(O)NC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12 236544 CHEMBL337551 0 491.54 -.59 196.84 11 1 1 10 N 2.63 .67 -4.76 -4.16 2 33 .19 12 1 1 491.1046 ACID C19H21N7O5S2 CCOC(=O)C[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1 236547 CHEMBL342504 0 525.6 .79 179.77 10 1 1 10 N 2.63 .67 -3.34 -2.74 3 36 .23 11 1 1 525.1253 ACID C23H23N7O4S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](COCc5ccccc5)cc4)C3=O)C(=O)[O-] 236548 CHEMBL139772 0 555.63 .9 189 11 1 2 10 N 2.63 .67 -4.59 -3.99 3 38 .21 12 1 1 555.1359 ACID C24H25N7O5S2 COc1ccc(C[n+]2ccc(N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)[O-])CSc5nnnn5C)cc2)cc1OC 236614 CHEMBL139874 0 419.48 -.65 170.55 9 1 0 6 N 2.63 .67 -5.23 -4.63 2 28 .36 10 1 0 419.0834 ACID C16H17N7O3S2 C[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1 236624 CHEMBL143129 0 495.58 .94 170.55 9 1 0 8 N 2.63 .67 -4.13 -3.53 3 34 .27 10 1 0 495.1147 ACID C22H21N7O3S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5ccccc5)cc4)C3=O)C(=O)[O-] 236629 CHEMBL143088 0 395.39 -1.12 158.32 7 3 0 5 N .35 2.62 -1.13 1 27 .42 10 3 0 395.0787 ACID C16H17N3O7S CS(=O)(=O)C1(N2[C@H](CNC1=O)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O 236639 CHEMBL139996 0 421.53 -2.01 156.29 7 3 0 6 N 4.27 8.51 .34 -2.21 1 28 .45 7 3 0 421.113 ZWITTERION C19H23N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4ccsn4 236658 CHEMBL141090 0 449.36 1.19 150.48 8 3 0 7 N 6.89 -2.01 -3.02 1 30 .32 10 3 0 449.0505 NEUTRAL C16H14F3N3O7S OC(=O)C1=C(NC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)OS(=O)(=O)C(F)(F)F 236688 CHEMBL356512 0 325.43 -.39 100.78 5 1 0 3 N 2.44 -.83 -.23 0 22 .43 6 1 0 325.146 ACID C15H23N3O3S CC1(C)S[C@@H]2[C@H](NC=[N+]3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-] 236721 CHEMBL341841 0 525.6 .92 179.77 10 1 1 9 N 2.63 .67 -4.24 -3.64 3 36 .24 11 1 1 525.1253 ACID C23H23N7O4S2 COc1ccc(C[n+]2ccc(N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)[O-])CSc5nnnn5C)cc2)cc1 236723 CHEMBL341798 0 485.51 .87 139.49 8 2 0 9 N 13.46 -1.46 -1.46 2 34 .3 10 2 0 485.1257 NEUTRAL C23H23N3O7S CS(=O)(=O)OC1=C(N2[C@H](CN1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)OCc4ccccc4 236793 CHEMBL343783 0 581.73 4.27 130.83 6 1 1 10 N 2.64 -2.99 -2.39 4 41 .17 7 1 0 581.1681 ACID C32H29N4O3S2 [O-]C(=O)C1=C(CSc2cc[n+](Cc3ccccc3)cc2)CS[C@@H]4[C@H](Nc5cc[n+](Cc6ccccc6)cc5)C(=O)N14 236797 CHEMBL342748 0 485.54 .12 183.69 9 1 0 8 N 2.63 .67 -4.89 -4.29 3 33 .26 11 1 1 485.094 ACID C20H19N7O4S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5occc5)cc4)C3=O)C(=O)[O-] 236798 CHEMBL262169 0 509.6 1.26 170.55 9 1 1 9 N 2.63 .67 -4.1 -3.5 3 35 .25 10 1 0 509.1304 ACID C23H23N7O3S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](CCc5ccccc5)cc4)C3=O)C(=O)[O-] 236827 CHEMBL139553 0 495.58 1.42 170.55 9 1 0 7 N 2.63 .67 -2.94 -2.34 3 34 .29 10 1 0 495.1147 ACID C22H21N7O3S2 Cc1ccccc1[n+]2ccc(N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)[O-])CSc5nnnn5C)cc2 236893 CHEMBL415731 0 459.54 2.15 105.53 5 1 0 7 N 2.45 -4.23 -3.63 3 33 .43 7 1 0 459.1491 ACID C25H23N4O3S [O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]3[C@H](Nc4cc[n+](Cc5ccccc5)cc4)C(=O)N13 236949 CHEMBL141651 0 520.59 .82 194.33 10 1 1 8 N 2.63 .67 -4.48 -3.88 3 36 .25 11 1 1 520.11 ACID C23H20N8O3S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5ccc(cc5)C#N)cc4)C3=O)C(=O)[O-] 236951 CHEMBL142058 0 552.67 1.08 173.79 10 1 1 11 N 2.59 8.02 -4.02 -4.14 3 38 .21 11 1 1 552.1726 ACID C25H28N8O3S2 CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5ccccc5)cc4)C3=O)C(=O)[O-] 236993 CHEMBL143966 0 511.64 1.82 180.97 8 1 1 8 N 2.62 -3.13 -2.53 3 34 .27 8 1 0 511.0807 ACID C23H21N5O3S3 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5ccccc5)cc4)C3=O)C(=O)[O-])s1 236994 CHEMBL341862 0 401.87 1.37 101.65 5 1 0 5 N 1.96 -2.51 -1.91 2 27 .6 6 1 0 401.0601 ACID C19H16ClN3O3S [O-]C(=O)C1=C(Cl)CS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12 237036 CHEMBL343678 0 447.53 .08 170.55 9 1 0 7 N 2.63 .67 -5.56 -4.96 2 30 .35 10 1 0 447.1147 ACID C18H21N7O3S2 CC(C)[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1 237048 CHEMBL142675 0 439.53 .39 121.88 6 2 0 9 N 4.3 -4.39 -3.79 2 31 .33 7 2 0 439.1566 ACID C23H25N3O4S CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNc3cc[n+](Cc4ccccc4)cc3 237068 CHEMBL143537 0 449.51 -.8 179.77 10 1 0 8 N 2.63 .67 -5.23 -4.63 2 30 .3 11 1 1 449.094 ACID C17H19N7O4S2 COC[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1 237082 CHEMBL143901 0 363.43 -1.2 121.88 6 2 0 7 N 4.3 -5.49 -4.89 1 25 .36 7 2 0 363.1253 ACID C17H21N3O4S CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNc3cc[n+](C)cc3 237083 CHEMBL143726 0 363.43 -1.07 121.88 6 2 0 7 N 4.29 -5.36 -4.76 1 25 .36 7 2 0 363.1253 ACID C17H21N3O4S CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNc3cccc[n+]3C 237084 CHEMBL143457 0 353.44 -.62 127.53 7 3 0 7 N 4.29 9.83 -1.06 -3.56 0 24 .41 7 3 0 353.1409 ZWITTERION C16H23N3O4S CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC3=NCCCC3 237092 CHEMBL143794 0 453.93 -.33 170.55 9 1 0 6 N 2.59 .67 -4.56 -3.96 2 29 .35 10 1 0 453.0445 ACID C16H16ClN7O3S2 C[n+]1cc(Cl)ccc1NC2C3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C 237099 CHEMBL357159 0 566.87 .8 179.77 10 1 1 10 N 2.63 .67 -3.05 -2.45 2 34 .19 11 1 1 564.9927 ACID C18H18Cl3N7O4S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](COCC(Cl)(Cl)Cl)cc4)C3=O)C(=O)[O-] 237124 CHEMBL141556 0 339.41 -1.08 127.53 7 3 0 7 N 4.29 10.18 -1.59 -4.09 0 23 .4 7 3 0 339.1253 ZWITTERION C15H21N3O4S CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC3=NCCC3 237125 CHEMBL142857 0 477.52 -1.14 196.84 11 1 1 8 N 2.6 .67 -4.37 -3.77 2 32 .21 12 1 1 477.0889 ACID C18H19N7O5S2 COC(=O)c1ccc(NC2C3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)[n+](C)c1 237164 CHEMBL356853 0 307.37 -.18 101.65 5 1 0 3 N 2.45 .29 .89 1 21 .62 6 1 0 307.0991 ACID C14H17N3O3S C[n+]1ccc(NC2C3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])cc1 237168 CHEMBL142365 0 351.38 -.21 124.18 6 3 0 4 N 10.4 -3.16 -3.16 1 24 .65 8 3 0 351.0889 NEUTRAL C15H17N3O5S CS(=O)(=O)C1=C(O)NC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12 237171 CHEMBL341930 0 539.48 3 139.49 8 2 1 10 N 13.37 -.17 -.17 2 37 .2 10 2 0 539.0974 NEUTRAL C23H20F3N3O7S FC(F)(F)S(=O)(=O)OC1=C(N2[C@H](CN1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)OCc4ccccc4 237442 CHEMBL346183 0 314.36 -1.59 132.24 6 3 0 6 N 4.3 -3.26 -6.24 0 21 .4 7 3 0 314.0936 ACID C13H18N2O5S CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C 237469 CHEMBL143275 0 501.64 3.18 168.27 8 1 1 10 N 2.65 -2.07 -1.47 2 33 .29 7 1 0 501.0851 ACID C23H23N3O4S3 CCOC(=S)SCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C2=O)C(=O)[O-] 237470 CHEMBL143276 0 422.46 1.66 151.39 7 1 0 7 N 2.63 -3.23 -2.63 2 30 .23 9 1 0 422.1161 ACID C20H18N6O3S [O-]C(=O)C1=C(CN=[N+]=[N-])CS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12 239496 CHEMBL145953 0 359.39 .28 115.43 7 0 0 6 N -.89 -.89 0 24 .49 8 0 0 359.1039 NEUTRAL C15H21NO7S C[C@H]1[C@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 241400 CHEMBL144511 SCH-48462 0 401.5 5.53 38.77 3 0 1 8 N .33 5.93 5.93 3 30 .47 4 0 1 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)[C@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 241427 CHEMBL358319 SCH-48679 0 401.5 5.53 38.77 3 0 1 8 N .33 5.93 5.93 3 30 .47 4 0 1 401.1991 NEUTRAL C26H27NO3 COc1ccc(cc1)[C@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4 248233 CHEMBL263305 0 980.41 .99 344.8 15 12 3 24 N 3.14 -1.69 -5.41 3 69 .03 22 12 2 979.3366 ACID C46H54ClN7O15 OC(=O)C1=C(Cl)CC[C@@H]2[C@H](NC(=O)[C@H](CCCCNC(=O)CCC(=O)N(CCCCNC(=O)c3cccc(O)c3O)CCCNC(=O)c4cccc(O)c4O)NC(=O)c5cccc(O)c5O)C(=O)N12 250208 CHEMBL146788 0 234.25 .99 67.42 3 2 0 4 N 10.44 .86 .86 1 17 .76 5 2 0 234.1004 NEUTRAL C12H14N2O3 C[C@@H]1NC(=O)[C@H]1NC(=O)OCc2ccccc2 252108 CHEMBL357937 0 297.33 1.69 100.13 5 1 0 4 N 2.42 1.61 -2.12 1 20 .85 6 1 0 297.0671 ACID C13H15NO5S CC[C@@H]1[C@H](N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)O 252109 CHEMBL153109 0 297.33 1.69 100.13 5 1 0 4 N 2.42 1.61 -2.12 1 20 .85 6 1 0 297.0671 ACID C13H15NO5S CCC1C(N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)O 252139 CHEMBL152912 0 355.36 1.39 126.43 7 1 0 7 N 2.52 1.42 -2.3 1 24 .58 8 1 0 355.0726 ACID C15H17NO7S CCC1C(N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)OCC(=O)O 252646 CHEMBL153169 0 245.23 .76 93.14 6 1 0 6 N 3.12 -.23 -3.86 0 17 .69 7 1 0 245.0899 ACID C10H15NO6 CCOC(=O)N1C(OCC(=O)O)C(CC)C1=O 252964 CHEMBL152923 0 259.26 1.24 93.14 6 1 0 6 N 3.16 .13 -3.5 0 18 .72 7 1 0 259.1056 ACID C11H17NO6 CCOC(=O)N1C(OC(C)C(=O)O)C(CC)C1=O 253087 CHEMBL153293 0 259.26 1.22 93.14 6 1 0 7 N 3.12 .29 -3.35 0 18 .69 7 1 0 259.1056 ACID C11H17NO6 CCCC1C(OCC(=O)O)N(C(=O)OCC)C1=O 253088 CHEMBL153294 0 302.28 -.18 122.24 7 2 0 8 N 3.27 -1.13 -4.78 0 21 .6 9 2 0 302.1114 ACID C12H18N2O7 CCOC(=O)N1C(OCC(=O)NCC(=O)O)C(CC)C1=O 253338 CHEMBL358891 0 245.23 .76 93.14 6 1 0 6 N 3.12 -.23 -3.86 0 17 .69 7 1 0 245.0899 ACID C10H15NO6 CCOC(=O)N1[C@H](OCC(=O)O)[C@@H](CC)C1=O 253473 CHEMBL264444 0 368.4 .95 120.43 6 1 0 6 N 3.59 .83 -2.8 1 25 .75 8 1 0 368.1042 ACID C16H20N2O6S CC[C@@H]1[C@H](N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)CC(=O)O 253474 CHEMBL346193 0 368.4 .95 120.43 6 1 0 6 N 3.59 .83 -2.8 1 25 .75 8 1 0 368.1042 ACID C16H20N2O6S CC[C@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)CC(=O)O 253520 CHEMBL356240 0 368.4 .95 120.43 6 1 0 6 N 3.59 .83 -2.8 1 25 .75 8 1 0 368.1042 ACID C16H20N2O6S CC[C@H]1[C@H](N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)CC(=O)O 253560 CHEMBL357054 0 277.29 .39 120.19 6 1 0 6 N 2.66 -.31 -4.02 0 18 .7 7 1 0 277.062 ACID C10H15NO6S CCOC(=O)N1C(C(CC)C1=O)[S+]([O-])CC(=O)O 253587 CHEMBL358889 0 307.3 2.67 93.14 6 1 0 6 N 4.3 1.65 -1.18 1 22 .81 7 1 0 307.1056 ACID C15H17NO6 CCOC(=O)N1C(Oc2ccc(cc2)C(=O)O)C(CC)C1=O 253599 CHEMBL358836 0 368.4 .95 120.43 6 1 0 6 N 3.59 .83 -2.8 1 25 .75 8 1 0 368.1042 ACID C16H20N2O6S CC[C@@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)CC(=O)O 253601 CHEMBL152985 0 368.4 .95 120.43 6 1 0 6 N 3.59 .83 -2.8 1 25 .75 8 1 0 368.1042 ACID C16H20N2O6S CCC1C(N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)CC(=O)O 253629 CHEMBL153536 0 382.41 3.29 95.94 5 2 0 7 N 4.35 1.89 -1.09 2 28 .72 7 2 0 382.1529 ACID C21H22N2O5 CCC1C(Oc2ccc(CC(=O)O)cc2)N(C(=O)NCc3ccccc3)C1=O 253643 CHEMBL150398 0 261.29 1.5 109.21 6 1 0 6 N 3.57 1.05 -2.43 0 17 .73 6 1 0 261.0671 ACID C10H15NO5S CCOC(=O)N1C(SCC(=O)O)C(CC)C1=O 253644 CHEMBL347984 0 273.28 1.33 93.14 6 1 0 8 N 4.59 .28 -2.49 0 19 .53 7 1 0 273.1212 ACID C12H19NO6 CCOC(=O)N1C(OCCCC(=O)O)C(CC)C1=O 253645 CHEMBL149456 0 259.26 1.01 93.14 6 1 0 7 N 4.19 .22 -2.88 0 18 .69 7 1 0 259.1056 ACID C11H17NO6 CCOC(=O)N1C(OCCC(=O)O)C(CC)C1=O 253647 CHEMBL356643 0 307.3 1.99 93.14 6 1 0 7 N 3.12 .76 -2.88 1 22 .77 7 1 0 307.1056 ACID C15H17NO6 CCC1C(OCC(=O)O)N(C(=O)OCc2ccccc2)C1=O 253648 CHEMBL150762 0 293.29 .49 126.43 7 1 0 6 N 2.27 .21 -3.52 0 19 .71 8 1 0 293.0569 ACID C10H15NO7S CCOC(=O)N1C(C(CC)C1=O)S(=O)(=O)CC(=O)O 253653 CHEMBL154924 0 306.31 1.35 95.94 5 2 0 6 N 3.12 .56 -3.08 1 22 .77 7 2 0 306.1216 ACID C15H18N2O5 CCC1C(OCC(=O)O)N(C(=O)NCc2ccccc2)C1=O 253654 CHEMBL152999 0 321.33 2.71 93.14 6 1 0 7 N 4.35 1.11 -1.86 1 23 .78 7 1 0 321.1212 ACID C16H19NO6 CCOC(=O)N1C(Oc2ccc(CC(=O)O)cc2)C(CC)C1=O 253678 CHEMBL357509 0 245.23 .76 93.14 6 1 0 6 N 3.12 -.23 -3.86 0 17 .69 7 1 0 245.0899 ACID C10H15NO6 CCOC(=O)N1[C@@H](OCC(=O)O)[C@H](CC)C1=O 253809 CHEMBL150443 MEN-10700 0 315.35 -4.72 149.47 7 3 0 6 N 3.85 6.77 -1.89 -4.89 0 21 .42 8 4 0 315.0889 ACID C12H17N3O5S C[C@@H](O)[C@@H]1C2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)N 253810 CHEMBL153604 0 343.4 -4.31 126.69 7 2 0 6 N 3.85 6.77 -1.73 -4.69 0 23 .47 8 2 0 343.1202 ACID C14H21N3O5S C[C@@H](O)[C@@H]1C2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)N(C)C 253811 CHEMBL153623 0 372.44 -2.54 132.68 8 2 0 10 N 3.82 6.43 .43 -2.56 0 25 .24 8 2 0 372.1355 ACID C16H24N2O6S CCCCOC(=O)CN(C)CC1=C(N2C(S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O 254194 CHEMBL152763 0 391.49 .2 206.86 8 3 0 8 N 3.94 .7 -1.14 -4.4 0 24 .38 8 4 0 391.033 ACID C13H17N3O5S3 C[C@@H](O)[C@@H]1C2SC(=C(N2C1=O)C(=O)O)CSC(=S)N(C)CC(=O)N 255510 CHEMBL1296 Cefotiam Hexetil HCl | Cefotiam HCl | ABBOTT-48999 | CGP-14221/E | Cefotiam | Pansporin | SCE-963 | Ceradon 4 525.63 -3.56 251.3 12 3 2 10 N 2.57 8.02 .23 -2.36 2 34 .2 13 4 1 525.1035 ACID C18H23N9O4S3 CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 258006 CHEMBL345627 0 206.28 1.08 23.55 2 0 0 4 N 8.27 1.57 .66 0 15 .51 3 0 0 206.1419 NEUTRAL C12H18N2O CC1CC(=O)N1CC#CCN2CCCC2 258007 CHEMBL155528 0 195.28 -.74 20.31 1 0 0 4 N -2.06 -2.06 0 14 .33 3 0 0 195.1497 NEUTRAL C11H19N2O CC1CC(=O)N1CC#CC[N+](C)(C)C 258041 CHEMBL346798 0 180.25 .62 23.55 2 0 0 4 N 7.17 .98 .79 0 13 .47 3 0 0 180.1263 NEUTRAL C10H16N2O CC1CC(=O)N1CC#CCN(C)C 258042 CHEMBL154006 0 206.28 1.17 23.55 2 0 0 4 N 8.27 1.57 .66 0 15 .51 3 0 0 206.1419 NEUTRAL C12H18N2O CC1CN(CC#CCN2CCCC2)C1=O 258377 CHEMBL152827 0 192.26 .7 23.55 2 0 0 4 N 8.27 1.03 .12 0 14 .48 3 0 0 192.1263 NEUTRAL C11H16N2O O=C1CCN1CC#CCN2CCCC2 259486 CHEMBL157829 0 348.42 -.62 109.85 5 1 0 5 N 4.24 -4.54 -3.94 1 24 .56 6 1 0 348.1144 ACID C17H20N2O4S CC(O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SCc3cc[n+](C)cc3 259487 CHEMBL348082 0 362.44 -.48 109.85 5 1 0 5 N 4.24 -3.98 -3.38 1 25 .56 6 1 0 362.13 ACID C18H22N2O4S CC(O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SCc3ccc[n+](C)c3C 259565 CHEMBL346144 0 348.42 -.93 109.85 5 1 0 5 N 4.23 -4.52 -3.92 1 24 .55 6 1 0 348.1144 ACID C17H20N2O4S CC(O)[C@@H]1C2CC(=C(N2C1=O)C(=O)[O-])SCc3ccc[n+](C)c3C 259576 CHEMBL156418 0 351.42 -1.37 114.78 5 1 0 5 N 4.21 -4.95 -4.35 1 24 .52 7 1 0 351.1253 ACID C16H21N3O4S CC(O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SCc3[n+](C)ccn3C 259579 CHEMBL351572 0 337.39 -1.82 114.78 5 1 0 5 N 4.2 -5.48 -4.88 1 23 .5 7 1 0 337.1096 ACID C15H19N3O4S CC(O)[C@@H]1C2CC(=C(N2C1=O)C(=O)[O-])SCc3[n+](C)ccn3C 259596 CHEMBL156365 0 334.39 -1.07 109.85 5 1 0 5 N 4.23 -5.07 -4.47 1 23 .54 6 1 0 334.0987 ACID C16H18N2O4S CC(O)[C@@H]1C2CC(=C(N2C1=O)C(=O)[O-])SCc3cc[n+](C)cc3 259909 CHEMBL348135 0 C18H37N5O9.C17H18N2O6S CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.NCC4OC(OC5C(N)CC(N)C(OC6OC(CO)C(O)C(N)C6O)C5O)C(N)CC4O 260074 CHEMBL346786 0 C20H41N5O7.C17H18N2O6S CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CCC3N)C(C)N)C2O)OCC1(C)O.CC4(C)S[C@@H]5[C@H](NC(=O)C(C(=O)O)c6ccccc6)C(=O)N5[C@H]4C(=O)O 260075 CHEMBL346103 0 C18H36N4O11.C17H18N2O6S CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.NCC4OC(OC5C(N)CC(N)C(OC6OC(CO)C(O)C(N)C6O)C5O)C(O)C(O)C4O 263649 CHEMBL156454 0 272.32 -3.87 129.16 6 3 0 5 N 2.72 8.94 .91 -1.6 0 18 .44 6 4 0 272.0831 ZWITTERION C11H16N2O4S C[C@@H](O)[C@@H]1[C@H]2C=C(SCCN)[C@@H](N2C1=O)C(=O)O 265266 CHEMBL352157 0 467.48 .06 238.05 11 4 1 8 N 2.53 2.95 -2.64 -6.37 1 31 .1 12 5 1 467.0569 ACID C17H17N5O7S2 CC(=C)C(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3cnc(N)s3)C2=O)C(=O)O 265295 CHEMBL158561 0 481.5 .46 238.05 11 4 1 8 N 2.56 2.95 -2.13 -5.86 1 32 .1 12 5 1 481.0726 ACID C18H19N5O7S2 C\C=C(/C)\C(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3cnc(N)s3)C2=O)C(=O)O 265328 CHEMBL158954 0 441.44 -1.09 238.04 11 4 1 7 N 2.67 2.95 -3.16 -6.87 1 29 .13 12 5 1 441.0413 ACID C15H15N5O7S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3cnc(N)s3)C2=O)C(=O)O 265507 CHEMBL349297 0 355.39 -2.06 112.73 5 3 0 4 N 4.02 6.86 -.98 -4.12 1 26 .43 7 4 0 355.1532 ACID C19H21N3O4 CC1(C)C=C(N2C([C@H](NC(=O)C(N)c3ccccc3)C2=O)C1=C)C(=O)O 265517 CHEMBL159115 0 356.37 1.16 95.94 5 2 0 5 N 4.04 .1 -3.21 1 26 .61 7 2 0 356.1372 ACID C19H20N2O5 CC1(C)C=C(N2C([C@H](NC(=O)COc3ccccc3)C2=O)C1=C)C(=O)O 265669 CHEMBL158284 0 764.75 -1.65 253.83 15 3 2 12 N 2.51 7.15 .86 -2.08 2 52 .07 16 4 1 764.1658 ACID C31H31F3N8O8S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C3=CN(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4C3=O)\c6csc(N)n6 265774 CHEMBL162127 0 522.62 -.65 127.3 7 1 1 8 N 2.45 1.68 -.6 0 2 37 .36 9 1 0 522.1937 ACID C27H30N4O5S C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)[O-])CCN(CC1)c5ccccc5 265786 CHEMBL162190 0 481.5 .46 238.04 11 4 1 8 N 2.55 2.95 -2.13 -5.86 1 32 .1 12 5 1 481.0726 ACID C18H19N5O7S2 CC(=CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3cnc(N)s3)C2=O)C(=O)O)C 265812 CHEMBL346025 0 729.78 -.46 261.59 14 4 2 10 N 11.5 3.73 3.73 2 50 .08 16 5 1 729.1925 NEUTRAL C31H34FN8O8S2 CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CC[N+](C)(CC4=C(N5[C@H](SC4)[C@H](NC(=O)\C(=N/OC)\c6csc(N)n6)C5=O)C(=O)O)CC3 265813 CHEMBL346026 0 609.57 -2.09 175.68 10 2 1 8 N -.54 -2.77 -3.15 1 42 .14 12 2 1 609.1505 ACID C26H26F3N5O7S C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC=O)C3=O)C(=O)[O-])CCN(CC1)c4c(F)cc5C(=O)C(=CN(CCF)c5c4F)C(=O)O 265814 CHEMBL348959 0 764.75 -1.67 264.43 14 3 2 11 N 2.44 1.7 -.05 -.28 2 52 .08 16 4 1 764.1658 ACID C31H31F3N8O8S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]3(C)CCN(CC3)c4c(F)cc5C(=O)C(=CN(CCF)c5c4F)C(=O)O)\c6csc(N)n6 265815 CHEMBL350665 0 836.81 -1.39 301.73 16 4 2 13 N 2.44 1.34 .56 -.66 2 57 .06 18 5 1 836.187 ACID C34H35F3N8O10S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]3(C)CCN(CC3)c4c(F)cc5C(=O)C(=CN(CCF)c5c4F)C(=O)O)\c6csc(N)n6)C(=O)O 266319 CHEMBL161010 0 715.7 -.51 184.91 11 2 2 11 N -.54 0 -.39 2 50 .17 13 2 1 715.1924 ACID C33H32F3N5O8S C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)[O-])CCN(CC1)c5c(F)cc6C(=O)C(=CN(CCF)c6c5F)C(=O)O 266853 CHEMBL347707 0 277.27 1.68 83.91 5 1 0 4 N 4.3 1.76 -1.06 1 20 .85 6 1 0 277.095 ACID C14H15NO5 CC[C@H]1[C@H](Oc2ccc(cc2)C(=O)O)N(C(=O)C)C1=O 266860 CHEMBL160999 0 199.2 .26 63.68 4 0 0 3 N .55 .55 0 14 .48 5 0 0 199.0845 NEUTRAL C9H13NO4 CC[C@H]1[C@H](OC(=O)C)N(C(=O)C)C1=O 266861 CHEMBL422885 0 292.29 1.67 95.94 5 2 0 4 N 4.3 .8 -2.03 1 21 .82 7 2 0 292.1059 ACID C14H16N2O5 CC[C@H]1[C@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NC)C1=O 266887 CHEMBL349799 0 235.24 1.69 75.63 4 2 0 4 N 4.3 1.27 -1.57 1 17 .78 5 2 0 235.0845 ACID C12H13NO4 CC[C@H]1[C@@H](NC1=O)Oc2ccc(cc2)C(=O)O 267298 CHEMBL161586 0 477.57 4.2 85.2 4 0 0 4 N 1.88 1.88 3 34 .53 6 0 0 477.161 NEUTRAL C27H27NO5S CO[C@@H]1[C@@H]2N(C1=O)c3c(occ3[C@]4(CC4(c5ccccc5)c6ccccc6)S2(=O)=O)C(C)(C)C 267330 CHEMBL348783 0 313.37 1.57 85.2 4 0 0 2 N .39 .39 1 21 .78 6 0 0 313.0984 NEUTRAL C14H19NO5S CO[C@@H]1[C@@H]2N(C1=O)c3c(coc3C(C)(C)C)[C@@H](C)S2(=O)=O 267348 CHEMBL439830 0 413.49 2.11 111.5 6 0 0 6 N 1.48 1.48 1 28 .52 8 0 0 413.1508 NEUTRAL C19H27NO7S CO[C@@H]1[C@@H]2N(C1=O)c3c(coc3C(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)S2(=O)=O 267372 CHEMBL162583 0 307.3 2.67 93.14 6 1 0 6 N 4.3 1.65 -1.18 1 22 .81 7 1 0 307.1056 ACID C15H17NO6 CCOC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)O)[C@H](CC)C1=O 267867 CHEMBL159512 0 315.41 1.75 100.3 4 0 0 2 N .94 .94 1 20 .78 5 0 0 315.0599 NEUTRAL C13H17NO4S2 CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)csc3C(C)(C)C 267901 CHEMBL350825 0 402.46 2.84 94.06 5 0 0 3 N 2.92 2.92 2 28 .74 7 0 0 402.1249 NEUTRAL C20H22N2O5S CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)cn(C(=O)C(C)(C)C)c3c4ccccc4 267997 CHEMBL163330 0 298.36 1.18 87.85 4 1 0 2 N 1.22 1.22 1 20 .83 6 1 0 298.0987 NEUTRAL C13H18N2O4S CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)c[nH]c3C(C)(C)C 267999 CHEMBL164099 0 335.4 1.87 100.3 4 0 0 2 N 1.89 1.89 2 22 .78 5 0 0 335.0286 NEUTRAL C15H13NO4S2 CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)csc3c4ccccc4 268024 CHEMBL159248 0 318.35 1.3 87.85 4 1 0 2 N .59 .59 2 22 .85 6 1 0 318.0674 NEUTRAL C15H14N2O4S CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)c[nH]c3c4ccccc4 268026 CHEMBL352054 0 439.44 2.98 122.8 6 0 0 4 N 1.66 1.66 3 31 .35 9 0 0 439.0838 NEUTRAL C21H17N3O6S CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)cn(c4ccc(cc4)[N+](=O)[O-])c3c5ccccc5 268040 CHEMBL349599 0 319.33 1.31 85.2 4 0 0 2 N 1.47 1.47 2 22 .78 6 0 0 319.0514 NEUTRAL C15H13NO5S CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)coc3c4ccccc4 268041 CHEMBL346333 0 299.34 1.19 85.2 4 0 0 2 N .49 .49 1 20 .77 6 0 0 299.0827 NEUTRAL C13H17NO5S CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)coc3C(C)(C)C 268469 CHEMBL160053 0 415.49 .35 146.96 5 1 0 6 N 2.44 -2.1 -1.5 2 28 .53 7 1 0 415.066 ACID C19H17N3O4S2 [O-]C(=O)C1=C(C[n+]2ccccc2)CSC3C(NC(=O)Cc4cccs4)C(=O)N13 268570 CHEMBL350561 0 456.49 -4.9 181.27 9 1 0 11 N 1.75 -5.05 -5.45 0 31 .18 11 1 1 456.1441 ACID C19H26N3O8S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCCC(C(=O)[O-])[N+](C)(C)C)C2=O)C(=O)[O-] 268710 CHEMBL159439 0 425.46 .19 127.95 6 1 0 7 N 2.44 -1.87 -1.27 2 30 .5 8 1 0 425.1045 ACID C21H19N3O5S [O-]C(=O)C1=C(C[n+]2ccccc2)CSC3C(NC(=O)COc4ccccc4)C(=O)N13 268736 CHEMBL352242 0 458.51 -.65 190.05 6 2 0 7 N 2.42 -3.41 -2.81 2 31 .41 9 3 0 458.0719 ACID C20H18N4O5S2 NC(=O)c1ccc[n+](CC2=C(N3C(SC2)C(NC(=O)Cc4cccs4)C3=O)C(=O)[O-])c1 273273 CHEMBL349285 0 409.47 3.96 76.82 3 1 0 6 N 9.72 3.62 3.62 3 29 .63 4 1 0 409.1148 NEUTRAL C23H20FNO3S Oc1ccc(cc1)[C@@H]2[C@@H]([S+]([O-])CCc3ccccc3)C(=O)N2c4ccc(F)cc4 273275 CHEMBL162099 0 389.51 5.09 54.84 3 0 1 7 N 5.2 5.2 3 28 .53 3 0 1 389.1449 NEUTRAL C24H23NO2S COc1ccc(cc1)[C@H]2C(SCCc3ccccc3)C(=O)N2c4ccccc4 273276 CHEMBL351502 0 393.47 5.07 65.84 3 1 1 6 N 9.72 4.58 4.58 3 28 .6 3 1 1 393.1199 NEUTRAL C23H20FNO2S Oc1ccc(cc1)[C@@H]2[C@@H](SCCc3ccccc3)C(=O)N2c4ccc(F)cc4 273286 CHEMBL162546 0 405.51 3.98 65.82 3 0 0 7 N 4.24 4.24 3 29 .56 4 0 0 405.1399 NEUTRAL C24H23NO3S COc1ccc(cc1)[C@@H]2[C@H]([S+]([O-])CCc3ccccc3)C(=O)N2c4ccccc4 273287 CHEMBL166241 0 405.51 3.98 65.82 3 0 0 7 N 4.24 4.24 3 29 .56 4 0 0 405.1399 NEUTRAL C24H23NO3S COc1ccc(cc1)[C@@H]2[C@@H]([S+]([O-])CCc3ccccc3)C(=O)N2c4ccccc4 273288 CHEMBL165738 0 409.47 3.96 76.82 3 1 0 6 N 9.72 3.62 3.62 3 29 .63 4 1 0 409.1148 NEUTRAL C23H20FNO3S Oc1ccc(cc1)[C@@H]2[C@H]([S+]([O-])CCc3ccccc3)C(=O)N2c4ccc(F)cc4 273309 CHEMBL355150 0 393.47 5.07 65.84 3 1 1 6 N 9.72 4.58 4.58 3 28 .6 3 1 1 393.1199 NEUTRAL C23H20FNO2S Oc1ccc(cc1)[C@@H]2[C@H](SCCc3ccccc3)C(=O)N2c4ccc(F)cc4 273328 CHEMBL162862 0 421.43 3.91 76.65 4 1 0 7 N 2.57 3.93 .46 3 30 .46 5 1 0 421.1443 ACID C24H24NO4P COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3ccccc3)P(=O)(O)CCc4ccccc4 273419 CHEMBL163540 0 389.51 5.09 54.84 3 0 1 7 N 5.2 5.2 3 28 .53 3 0 1 389.1449 NEUTRAL C24H23NO2S COc1ccc(cc1)[C@@H]2[C@H](SCCc3ccccc3)C(=O)N2c4ccccc4 273797 CHEMBL167457 0 389.51 5.11 54.84 3 0 1 7 N 5.7 5.7 3 28 .42 3 0 1 389.1449 NEUTRAL C24H23NO2S COc1ccc(cc1)[C@@H]2[C@@H](CCSc3ccccc3)C(=O)N2c4ccccc4 273819 CHEMBL166276 0 421.51 4.09 72.06 4 0 0 7 N 4.08 4.08 3 30 .54 5 0 0 421.1348 NEUTRAL C24H23NO4S COc1ccc(cc1)[C@@H]2[C@@H](CCS(=O)(=O)c3ccccc3)C(=O)N2c4ccccc4 273825 CHEMBL165663 0 421.43 3.92 76.65 4 1 0 7 N 2.51 3.99 .51 3 30 .46 5 1 0 421.1443 ACID C24H24NO4P COc1ccc(cc1)[C@@H]2[C@@H](CCP(=O)(O)c3ccccc3)C(=O)N2c4ccccc4 273858 CHEMBL163953 SCH-56524 0 387.47 4.45 49.77 3 1 0 7 N 13.99 4.63 4.63 3 29 .61 4 1 0 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@@H]2[C@H](C(O)CCc3ccccc3)C(=O)N2c4ccccc4 273859 CHEMBL350061 0 405.51 4 65.82 3 0 0 7 N 3.87 3.87 3 29 .56 4 0 0 405.1399 NEUTRAL C24H23NO3S COc1ccc(cc1)[C@@H]2[C@@H](CC[S+]([O-])c3ccccc3)C(=O)N2c4ccccc4 273878 CHEMBL166207 SCH-56191 0 387.47 4.45 49.77 3 1 0 7 N 4.3 4.3 3 29 .61 4 1 0 387.1834 NEUTRAL C25H25NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCC(O)c3ccccc3)C(=O)N2c4ccccc4 273976 CHEMBL423097 0 421.51 4.08 72.06 4 0 0 7 N 4.78 4.78 3 30 .54 5 0 0 421.1348 NEUTRAL C24H23NO4S COc1ccc(cc1)[C@@H]2C(C(=O)N2c3ccccc3)S(=O)(=O)CCc4ccccc4 274009 CHEMBL424021 0 389.51 5.09 54.84 3 0 1 7 N 5.2 5.2 3 28 .53 3 0 1 389.1449 NEUTRAL C24H23NO2S COc1ccc(cc1)[C@@H]2[C@@H](SCCc3ccccc3)C(=O)N2c4ccccc4 274011 CHEMBL351525 0 405.51 3.98 65.82 3 0 0 7 N 4.24 4.24 3 29 .56 4 0 0 405.1399 NEUTRAL C24H23NO3S COc1ccc(cc1)[C@@H]2C([S+]([O-])CCc3ccccc3)C(=O)N2c4ccccc4 274301 CHEMBL166268 0 539.57 -1.59 315.53 13 5 2 8 N 2.61 1.92 -3.42 -7.15 2 35 .11 16 7 2 539.0576 ACID C16H17N11O5S3 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N\NC(=O)N)\c4csc(N)n4)C3=O)C(=O)O 274302 CHEMBL164068 0 554.58 -1.56 309.75 15 5 2 10 N 2.62 2.16 -2.59 -7.34 2 36 .1 16 6 2 554.0573 ACID C17H18N10O6S3 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N\NCC(=O)O)\c4csc(N)n4)C3=O)C(=O)O 274575 CHEMBL352903 0 435.45 3.95 65.65 4 0 0 8 N 4.31 4.31 3 31 .4 5 0 0 435.1599 NEUTRAL C25H26NO4P COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3ccccc3)P(=O)(CCc4ccccc4)OC 274611 CHEMBL163683 0 389.51 5.09 54.84 3 0 1 7 N 5.2 5.2 3 28 .53 3 0 1 389.1449 NEUTRAL C24H23NO2S COc1ccc(cc1)[C@@H]2C(SCCc3ccccc3)C(=O)N2c4ccccc4 274612 CHEMBL164889 0 435.45 3.96 65.65 4 0 0 8 N 4.51 4.51 3 31 .4 5 0 0 435.1599 NEUTRAL C25H26NO4P COc1ccc(cc1)[C@@H]2[C@@H](CCP(=O)(OC)c3ccccc3)C(=O)N2c4ccccc4 274689 CHEMBL351081 0 440.45 -1.45 243.83 11 4 1 7 N 2.74 2.55 -2.54 -6.25 1 29 .13 12 6 2 440.0573 ACID C15H16N6O6S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N\N)\c3csc(N)n3)C2=O)C(=O)O 274751 CHEMBL349498 0 582.64 -.99 298.75 15 4 2 12 N 2.62 2.26 -2.01 -5.72 2 38 .08 16 5 1 582.0886 ACID C19H22N10O6S3 CCOC(=O)CN\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)/c4csc(N)n4 275038 CHEMBL165156 0 496.55 -1.25 286.44 13 4 1 7 N 2.62 2.55 -2.94 -6.66 2 32 .12 14 6 2 496.0518 ACID C15H16N10O4S3 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N\N)\c4csc(N)n4)C3=O)C(=O)O 275077 CHEMBL350152 0 391.42 .54 89.48 4 1 0 3 N 4.21 -4.8 -4.2 3 29 .52 7 1 0 391.1532 ACID C22H21N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4c(c3)c5c[n+](C)ccc5n4C 277538 CHEMBL166576 0 687.68 2.77 231.42 9 4 1 15 N 2.63 8.71 -1.39 -.81 2 43 .12 10 6 1 686.0861 ZWITTERION C28H32Cl2N4O6S3 [NH3+]CCC[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc1CCCC(=O)O 277540 CHEMBL434310 0 673.65 2.32 231.42 9 4 1 14 N 2.63 8.72 -2.48 -1.9 2 42 .13 10 6 1 672.0705 ZWITTERION C27H30Cl2N4O6S3 [NH3+]CCC[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc1CCC(=O)O 277580 CHEMBL167479 0 673.65 2.4 231.42 9 4 1 13 N 2.61 6.64 -1.56 -1.59 2 42 .14 10 6 1 672.0705 ACID C27H30Cl2N4O6S3 Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1CC[NH3+] 277604 CHEMBL439133 0 713.69 4.72 224.01 10 4 1 15 N 2.63 -.06 -.46 2 45 .09 10 4 0 712.0779 ACID C30H32Cl2N3O7S3 Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC=C)[n+]1CC[C@@H](O)C(=O)O 277605 CHEMBL166877 0 685.68 5.56 203.78 9 3 2 14 N 9.98 .02 2.94 2.94 2 43 .13 9 3 1 684.083 NEUTRAL C29H32Cl2N3O6S3 CCCC[n+]1c(C)cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc1CCC(=O)O 277606 CHEMBL167739 0 779.71 1.82 304.94 14 8 3 16 N 10.36 2.62 3.87 3.87 2 49 .05 14 8 2 778.0733 NEUTRAL C30H34Cl2N3O11S3 Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1C[C@@H](O)[C@H](O)[C@@H](O)C(O)O 277607 CHEMBL157519 0 673.63 3.69 224.01 10 4 1 13 N 2.63 -1.61 -2.01 2 42 .14 10 4 0 672.0466 ACID C27H28Cl2N3O7S3 Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1CCO 277629 CHEMBL354110 0 643.6 4.54 203.78 9 3 1 12 N 2.63 -.07 -.47 2 40 .17 9 3 0 642.0361 ACID C26H26Cl2N3O6S3 C[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc1CCCC(=O)O 277630 CHEMBL167877 0 688.67 2.04 244.31 10 4 1 15 N 2.62 8.71 -2.94 -2.36 2 43 .09 11 6 2 687.0814 ZWITTERION C27H31Cl2N5O6S3 [NH3+]CCC[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)nc(Cl)c4)C3=O)C(=O)O)cc1CCCC(=O)O 278012 CHEMBL167306 0 721.67 5.57 224.01 10 4 2 12 N 2.62 .7 .27 3 46 .1 10 4 1 720.0466 ACID C31H28Cl2N3O7S3 Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1c5cccc(O)c5 278020 CHEMBL424533 0 739.75 5.81 232.02 9 3 2 14 N 2.63 .43 .03 3 46 .1 9 3 1 738.0394 ACID C31H30Cl2N3O6S4 Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1CCc5cccs5 278047 CHEMBL262138 0 725.73 5.56 232.02 9 3 2 13 N 2.63 .54 .14 3 45 .11 9 3 1 724.0238 ACID C30H28Cl2N3O6S4 Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1Cc5cccs5 278048 CHEMBL167119 0 804.22 5.67 252.25 10 4 2 15 N 2.63 1.52 1.12 3 49 .08 10 4 1 802.011 ACID C32H31Cl3N3O7S4 Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCc5ccc(Cl)s5)[n+]1CC[C@@H](O)C(=O)O 278087 CHEMBL353707 0 769.78 5.95 229.23 10 3 2 14 N 10.84 8.13 4.38 3.57 3 48 .08 10 3 1 768.05 NEUTRAL C32H32Cl2N3O7S4 Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCc5ccccc5)[n+]1CCS(=O)(=O)O 278096 CHEMBL165543 0 717.75 4.91 229.08 10 3 1 15 N 2.63 -.33 -.73 2 44 .1 9 3 0 716.0551 ACID C29H32Cl2N3O6S4 CSCCC[n+]1c(C)cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc1CCC(=O)O 278097 CHEMBL168134 0 657.61 -.43 232.64 10 3 1 13 N 2.44 9.37 -2.21 -1.62 2 41 .14 10 4 0 656.0392 ZWITTERION C26H26Cl2N4O6S3 NC(CCC[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)[O-])cc1)C(=O)O 278671 CHEMBL166482 0 173.23 .39 65.84 3 1 0 0 N 12.54 1.61 1.61 0 11 .54 3 1 0 173.051 NEUTRAL C7H11NO2S CC1(C)SC2CC(=O)N2C1O 278672 CHEMBL354572 0 252.13 1.09 65.84 3 1 0 0 N 12.05 2.78 2.78 0 12 .52 3 1 0 250.9616 NEUTRAL C7H10BrNO2S CC1(C)SC2[C@@H](Br)C(=O)N2C1O 278673 CHEMBL167507 0 175.25 .16 74.63 3 2 0 3 N -.21 -.21 0 11 .6 3 2 0 175.0667 NEUTRAL C7H13NO2S CC(C)(CO)SC1CC(=O)N1 279923 CHEMBL354199 0 419.54 1.51 148.95 8 0 0 4 N 1.64 1.64 0 26 .49 7 0 0 419.0531 NEUTRAL C16H21NO6S3 CO[C@@H]1C2N(C1=O)C(=C(C)C(=C3SCCS3)S2(=O)=O)C(=O)OC(C)(C)C 279976 CHEMBL166483 0 421.55 1.69 148.96 8 0 0 6 N 1.43 1.43 0 26 .46 7 0 0 421.0687 NEUTRAL C16H23NO6S3 CO[C@@H]1C2N(C1=O)C(=C(C)C(=C(SC)SC)S2(=O)=O)C(=O)OC(C)(C)C 280382 CHEMBL354420 0 449.56 1 169.18 9 1 0 4 N 13.28 1.49 1.49 0 28 .49 8 1 0 449.0637 NEUTRAL C17H23NO7S3 CO[C@@H]1C2N(C1=O)C(=C(C)C(=C3SCC(O)CS3)S2(=O)=O)C(=O)OC(C)(C)C 280383 CHEMBL168607 0 491.6 1.38 175.25 10 0 0 6 N 2.06 2.06 0 31 .39 9 0 0 491.0742 NEUTRAL C19H25NO8S3 CO[C@@H]1C2N(C1=O)C(=C(C)C(=C3SCC(CS3)OC(=O)C)S2(=O)=O)C(=O)OC(C)(C)C 280750 CHEMBL170498 0 321.78 1.08 89.13 5 0 0 3 N -.42 -.42 0 20 .44 6 0 0 321.0438 NEUTRAL C12H16ClNO5S CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 281450 CHEMBL168242 0 499.92 1.8 141.73 9 0 0 9 N .39 .39 1 33 .22 10 0 0 499.0704 NEUTRAL C21H22ClNO9S CC(=O)Oc1ccccc1C(=O)OCC2=C(N3C([C@@H](Cl)C3=O)S(=O)(=O)C2)C(=O)OC(C)(C)C 281454 CHEMBL353367 0 615.91 4.95 127.46 8 1 1 10 N 2.88 2.88 2 39 .23 9 1 0 614.0448 NEUTRAL C26H25Cl3N2O7S CC(C)(C)OC(=O)C1=C(COC(=O)Cc2ccccc2Nc3c(Cl)cccc3Cl)CS(=O)(=O)C4[C@@H](Cl)C(=O)N14 281457 CHEMBL167211 0 495.5 1.01 150.96 10 0 0 10 N .19 .19 1 34 .26 11 0 1 495.1199 NEUTRAL C22H25NO10S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)c3ccccc3OC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C 281490 CHEMBL352416 0 611.49 4.15 136.69 9 1 1 11 N 2.67 2.67 2 40 .29 10 1 0 610.0943 NEUTRAL C27H28Cl2N2O8S CO[C@@H]1C2N(C1=O)C(=C(COC(=O)Cc3ccccc3Nc4c(Cl)cccc4Cl)CS2(=O)=O)C(=O)OC(C)(C)C 282023 CHEMBL353597 0 673.62 3.18 186.3 12 2 2 10 N 2.53 .04 -3.68 3 48 .18 13 2 1 673.1166 ACID C33H24FN3O10S OC(=O)C1=C(COC(=O)C2=CN(c3ccc(F)cc3)c4cc5OCOc5cc4C2=O)CSC6[C@H](NC(=O)COc7ccccc7)C(=O)N16 282093 CHEMBL169808 0 650.67 2.79 171.08 11 2 2 11 N 2.52 2.58 3.31 -.41 2 46 .21 12 2 1 650.1847 ACID C32H31FN4O8S CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCCC6 282094 CHEMBL424574 0 578.59 1.64 180.73 11 2 2 10 N 2.52 4.19 .33 -3.38 2 41 .24 12 2 1 578.1471 ACID C28H26N4O8S CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5ccc(C)nc15 282336 CHEMBL169771 0 646.64 3.05 172.77 10 2 1 11 N 2.52 1.94 -1.78 3 46 .18 12 2 1 646.1534 ACID C32H27FN4O8S CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)n6cccc6 282337 CHEMBL354687 0 682.74 2.77 196.39 12 2 2 11 N 2.52 1.17 3.27 -.45 2 47 .2 12 2 1 682.1567 ACID C32H31FN4O8S2 CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCSCC6 282373 CHEMBL168931 0 609.57 -2.07 165.09 11 2 2 9 N 2.52 7.15 -1.86 -5.06 1 42 .14 12 2 1 609.1505 ACID C26H26F3N5O7S CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)OCC4=C(N5C(SC4)[C@H](NC=O)C5=O)C(=O)O 282374 CHEMBL168293 0 683.73 1.62 210.4 11 2 2 10 N 2.53 1.17 .9 -2.82 2 47 .16 13 2 1 683.152 ACID C31H30FN5O8S2 CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCN(CC6)C=O 282451 CHEMBL168393 0 607.59 1.73 186.3 12 2 2 10 N 2.53 -.37 -4.09 2 43 .23 13 2 1 607.1261 ACID C29H25N3O10S CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5cc6OCOc6cc15 282452 CHEMBL353874 0 693.7 1.47 191.39 12 2 2 11 N 2.52 1.17 1.13 -2.59 2 49 .15 14 2 1 693.1905 ACID C33H32FN5O9S CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCN(CC6)C=O 282461 CHEMBL354552 0 836.81 -1.37 291.14 17 4 2 14 N 2.51 7.15 1.46 -2.47 2 57 .06 18 5 1 836.187 ACID C34H35F3N8O10S2 CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)OCC4=C(N5C(SC4)[C@H](NC(=O)\C(=N\OC(C)(C)C(=O)O)\c6csc(N)n6)C5=O)C(=O)O 282462 CHEMBL354225 0 849.9 1.76 256.88 14 3 2 12 N 2.52 1.17 2.09 -1.63 2 59 .12 17 3 1 849.2262 ACID C39H40FN7O10S2 CCN1CCN(C(=O)NC(C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)COC(=O)C4=CN(CC)c5cc(N6CCSCC6)c(F)cc5C4=O)c7ccccc7)C(=O)C1=O 282553 CHEMBL352788 0 406.41 .25 147.54 8 2 0 8 N 2.67 .32 -3.39 1 28 .46 9 2 0 406.0835 ACID C18H18N2O7S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 282633 CHEMBL355565 0 627.65 .47 260.24 14 3 2 10 N 2.5 4.19 -.66 -4.42 2 43 .11 15 4 1 627.1206 ACID C26H25N7O8S2 CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N\OC)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5ccc(C)nc15 282672 CHEMBL355297 0 413.43 -1.29 220.97 10 4 0 6 N 2.75 1.7 -.78 -4.51 1 27 .25 11 5 1 413.0464 ACID C14H15N5O6S2 CO\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CO)/c3csc(N)n3 282779 CHEMBL369139 0 808.76 -2.17 291.14 17 4 2 14 N 2.51 7.15 .7 -3.24 2 55 .05 18 5 1 808.1557 ACID C32H31F3N8O10S2 CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)OCC4=C(N5C(SC4)[C@H](NC(=O)\C(=N\OCC(=O)O)\c6csc(N)n6)C5=O)C(=O)O 282851 CHEMBL169406 0 597.62 1.89 205.32 11 2 2 9 N 2.53 -.6 -4.32 2 41 .24 12 2 1 597.0876 ACID C27H23N3O9S2 CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O)C(=O)c5cc6OCOc6cc15 282852 CHEMBL169524 Ro-23-9424 0 764.75 -1.65 253.83 15 3 2 12 N 2.51 7.15 .86 -2.08 2 52 .07 16 4 1 764.1658 ACID C31H31F3N8O8S2 CO\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C3=CN(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4C3=O)/c6csc(N)n6 282960 CHEMBL352298 0 731.79 1.6 275.9 15 3 2 11 N 2.51 1.7 2.28 -1.48 2 49 .1 15 4 1 731.1302 ACID C30H30FN7O8S3 CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N\OC)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCSCC6 282961 CHEMBL169395 0 699.73 1.63 250.59 14 3 2 11 N 2.51 2.58 2.31 -1.44 2 48 .1 15 4 1 699.1581 ACID C30H30FN7O8S2 CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N\OC)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCCC6 282985 CHEMBL172158 0 742.75 .31 270.9 15 3 2 11 N 2.51 1.7 .14 -3.62 2 51 .07 17 4 1 742.1639 ACID C31H31FN8O9S2 CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N\OC)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCN(CC6)C=O 282986 CHEMBL354501 0 656.64 .57 265.82 15 3 2 10 N 2.52 1.7 -1.37 -5.13 2 45 .1 16 4 1 656.0995 ACID C27H24N6O10S2 CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N\OC)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc6OCOc6cc15 287989 CHEMBL174521 0 331.32 -3 121.96 6 3 0 4 N 3.25 6.83 -2.08 -5.36 1 24 .51 8 4 0 331.1168 ACID C16H17N3O5 CC1=C(N2C(OC1)C(NC(=O)C(N)c3ccccc3)C2=O)C(=O)O 287997 CHEMBL173793 0 462.5 .01 201.13 10 3 0 7 N 2.62 .67 -.04 -3.76 2 31 .37 11 3 1 462.078 ACID C18H18N6O5S2 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(O)c4ccccc4)C3=O)C(=O)O 288622 CHEMBL353657 0 468.53 -.66 248.05 11 3 1 7 N 2.62 3.73 .12 -3.59 2 30 .34 12 4 1 468.0457 ACID C15H16N8O4S3 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 288623 CHEMBL173839 0 438.44 -2.08 218.86 11 2 1 7 N 3.41 .45 -2.4 -5.95 2 29 .35 13 2 1 438.0529 ACID C14H14N8O5S2 Cc1nnc(SCC2=C(N3C(OC2)C(NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1 288982 CHEMBL368062 0 446.44 -.74 185.06 10 3 0 7 N 3.44 .67 -2.63 -6.17 2 31 .36 12 3 1 446.1009 ACID C18H18N6O6S Cn1nnnc1SCC2=C(N3C(OC2)C(NC(=O)C(O)c4ccccc4)C3=O)C(=O)O 288990 CHEMBL368005 0 568.61 -.51 268.04 13 4 2 9 N 2.61 .67 -2.02 -6.45 2 37 .1 15 4 1 568.0617 ACID C19H20N8O7S3 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4ccc(NS(=O)(=O)C)cc4)C3=O)C(=O)O 289111 CHEMBL172840 0 454.51 -1.33 234.92 11 2 1 7 N 2.6 .45 -.7 -4.41 2 29 .37 12 2 1 454.03 ACID C14H14N8O4S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1 289761 CHEMBL367835 0 493.53 2.01 138.38 7 1 0 7 N 13.52 4.1 4.1 2 35 .35 9 1 0 493.1308 NEUTRAL C25H23N3O6S CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)c5ccccc5C4=O 289860 CHEMBL369183 0 371.41 1.7 145.54 7 1 0 7 N 4.11 4.57 -.29 -3.41 1 26 .25 8 1 0 371.1052 ACID C17H17N5O3S C[C@@H]1[C@@H]2[C@@H](\C=C\CN=[N+]=[N-])C(=O)N2C(=C1SCc3ccccn3)C(=O)O 289861 CHEMBL172591 0 333.41 -2.67 121.82 6 2 0 5 N 4.14 9.74 -1.44 -3.94 1 23 .57 6 3 0 333.1147 ZWITTERION C16H19N3O3S C[C@@H](N)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCc3cccnc3 289942 CHEMBL426759 0 346.4 .58 116.03 6 2 0 6 N 4.13 4.57 -1.17 -4.26 1 24 .58 6 2 0 346.0987 ACID C17H18N2O4S C[C@@H]1[C@@H]2[C@@H](C(O)C=C)C(=O)N2C(=C1SCc3ccccn3)C(=O)O 290113 CHEMBL171851 0 421.51 2.4 107.83 6 2 0 8 N 4.12 4.57 .43 -2.69 2 30 .5 6 2 0 421.146 ACID C23H23N3O3S C[C@@H]1[C@@H]2[C@@H](\C=C\CNc3ccccc3)C(=O)N2C(=C1SCc4ccccn4)C(=O)O 290205 CHEMBL172667 0 552.54 -1.26 251.97 13 4 2 9 N 3.42 .67 -3.33 -7.65 2 37 .09 16 4 1 552.0846 ACID C19H20N8O8S2 Cn1nnnc1SCC2=C(N3C(OC2)C(NC(=O)\C(=N/O)\c4ccc(NS(=O)(=O)C)cc4)C3=O)C(=O)O 290250 CHEMBL355746 0 346.4 .4 116.03 6 2 0 6 N 4.12 4.57 -1.41 -4.52 1 24 .57 6 2 0 346.0987 ACID C17H18N2O4S C[C@@H]1[C@@H]2[C@@H](\C=C\CO)C(=O)N2C(=C1SCc3ccccn3)C(=O)O 290296 CHEMBL174264 0 455.51 1.32 110.57 5 2 0 6 N 4.34 -5.52 -4.92 3 34 .43 7 3 0 455.1845 ACID C27H25N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cccc(c3)c4ccc(C[n+]5ccccc5N)cc4 290308 CHEMBL172421 0 483.56 2.1 87.79 5 1 0 7 N 4.35 -3.64 -3.04 3 36 .41 7 1 0 483.2158 ACID C29H29N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(cc3)c4ccc(C[n+]5ccc(cc5)N(C)C)cc4 290372 CHEMBL176460 0 462.5 .42 201.13 10 3 0 7 N 2.63 .67 .06 -3.66 2 31 .38 11 3 1 462.078 ACID C18H18N6O5S2 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)Cc4ccc(O)cc4)C3=O)C(=O)O 290373 CHEMBL368400 0 446.44 -.33 185.06 10 3 0 7 N 3.45 .67 -3.16 -6.7 2 31 .38 12 3 1 446.1009 ACID C18H18N6O6S Cn1nnnc1SCC2=C(N3C(OC2)C(NC(=O)Cc4ccc(O)cc4)C3=O)C(=O)O 290392 CHEMBL176468 0 319.38 -3.05 121.82 6 2 0 5 N 4.06 9.28 -1.79 -4.3 1 22 .56 6 3 0 319.0991 ZWITTERION C15H17N3O3S C[C@@H]1[C@@H]2[C@@H](CN)C(=O)N2C(=C1SCc3cccnc3)C(=O)O 290434 CHEMBL369801 0 379.41 -.2 110.57 5 2 0 5 N 4.32 -6.55 -5.95 2 28 .55 7 3 0 379.1532 ACID C21H21N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cccc(C[n+]4ccccc4N)c3 290952 CHEMBL176909 0 672.63 -1.74 286.87 14 4 2 11 N 3.43 .67 -4.51 -8.06 2 47 .12 20 5 1 672.1711 ACID C26H28N10O10S CCN1CCN(C(=O)NC(C(=O)NC2C3OCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(OC(=O)N)cc5)C(=O)C1=O 290953 CHEMBL176409 0 688.69 -.99 302.94 14 4 2 11 N 2.62 .67 -1.72 -5.43 2 47 .13 19 5 1 688.1482 ACID C26H28N10O9S2 CCN1CCN(C(=O)NC(C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(OC(=O)N)cc5)C(=O)C1=O 290998 CHEMBL277057 0 340.28 1.34 121.24 6 2 0 5 N 3.25 -.89 -4.5 0 22 .73 7 2 0 340.0341 ACID C11H11F3N2O5S CC1=C(N2C(OC1)C(NC(=O)CSC(F)(F)F)C2=O)C(=O)O 290999 CHEMBL175044 0 452.47 -1.41 231.98 11 3 1 7 N 3.42 3.73 -2.96 -6.5 2 30 .33 13 4 1 452.0685 ACID C15H16N8O5S2 Cn1nnnc1SCC2=C(N3C(OC2)C(NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 291159 CHEMBL177134 0 728.77 .62 327.59 15 5 2 13 N 5.44 3.92 2.23 3 49 .03 16 6 2 728.1029 ACID C30H28N6O10S3 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3cc[n+](CC(=O)c4ccc(O)c(O)c4)cc3)\c5csc(N)n5)C(=O)O 291160 CHEMBL173017 0 700.72 -.3 331.42 14 6 3 10 N 2.59 1.7 -2.34 -2.75 3 47 .04 17 7 2 700.0828 ACID C27H24N8O9S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3cc[n+](cc3)C(=O)NNC(=O)c4ccc(O)c(O)c4)\c5csc(N)n5 291410 CHEMBL366826 0 356.34 2.08 137.3 6 2 0 5 N 3.12 .97 -2.67 0 22 .72 6 2 0 356.0112 ACID C11H11F3N2O4S2 CC1=C(N2C(SC1)C(NC(=O)CSC(F)(F)F)C2=O)C(=O)O 291553 CHEMBL435735 0 656.71 .34 290.29 13 4 2 11 N 2.61 1.7 -2.15 -1.91 3 44 .04 14 5 1 656.0818 ACID C27H24N6O8S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3cc[n+](CC(=O)c4ccc(O)c(O)c4)cc3)\c5csc(N)n5 291554 CHEMBL369677 0 772.79 -.02 368.72 16 7 3 12 N 2.59 1.34 -1.73 -3.14 3 52 .03 19 8 2 772.104 ACID C30H28N8O11S3 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3cc[n+](cc3)C(=O)NNC(=O)c4ccc(O)c(O)c4)\c5csc(N)n5)C(=O)O 291642 CHEMBL176690 0 320.36 -.28 116.03 6 2 0 5 N 4.19 4.87 -1.86 -4.91 1 22 .72 6 2 0 320.0831 ACID C15H16N2O4S C[C@@H]1[C@@H]2[C@@H](CO)C(=O)N2C(=C1SCc3cccnc3)C(=O)O 291831 CHEMBL175008 0 417.5 4.43 59 4 1 0 8 N .3 4.16 4.16 3 31 .55 5 1 0 417.194 NEUTRAL C26H27NO4 COc1ccc(cc1)[C@@H]2[C@@H](CC[C@@H](O)c3ccccc3)C(=O)N2c4ccc(OC)cc4 291842 CHEMBL175395 0 403.47 4.21 70 4 2 0 7 N 9.72 .49 3.43 3.43 3 30 .58 5 2 0 403.1784 NEUTRAL C25H25NO4 COc1ccc(cc1)N2[C@@H]([C@@H](CC[C@@H](O)c3ccccc3)C2=O)c4ccc(O)cc4 291957 CHEMBL368969 0 493.5 5.02 72.91 5 0 1 10 N 5.31 5.31 3 36 .23 6 0 1 493.1701 NEUTRAL C28H25F2NO5 CC(=O)O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OC(=O)C)cc3)c4ccc(F)cc4 291958 CHEMBL367902 0 391.41 5.29 40.54 2 1 1 5 N 9.72 5.91 5.91 3 29 .6 3 1 1 391.1384 NEUTRAL C24H19F2NO2 Oc1ccc(cc1)[C@@H]2[C@@H](C\C=C\c3ccc(F)cc3)C(=O)N2c4ccc(F)cc4 292107 CHEMBL177906 0 373.44 5.08 60.77 3 2 1 6 N 9.72 .62 5.07 5.07 3 28 .59 4 2 1 373.1678 NEUTRAL C24H23NO3 Oc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(O)cc4 292119 CHEMBL173660 0 499.55 6.44 49.77 3 1 1 9 N 5.99 5.99 4 37 .27 4 1 1 499.1959 NEUTRAL C31H27F2NO3 O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OCc4ccccc4)cc3)c5ccc(F)cc5 292254 CHEMBL173933 0 413.47 4.84 74.68 4 1 0 8 N 10.11 4.43 4.43 3 31 .42 5 1 0 413.1627 NEUTRAL C26H23NO4 Oc1ccc(CCC[C@@H]2[C@H](N(C2=O)c3ccc(C=O)cc3)c4ccc(C=O)cc4)cc1 292311 CHEMBL177909 0 407.45 5.96 29.54 2 0 1 7 N 6.27 6.27 3 30 .45 3 0 1 407.1697 NEUTRAL C25H23F2NO2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccc(F)cc3)C(=O)N2c4ccc(F)cc4 292403 CHEMBL369703 0 413.47 3.98 74.68 4 1 0 8 N 3.31 3.31 3 31 .45 5 1 0 413.1627 NEUTRAL C26H23NO4 O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(C=O)cc2)c3ccc(C=O)cc3)c4ccccc4 292557 CHEMBL176321 0 413.47 3.98 74.68 4 1 0 8 N 3.31 3.31 3 31 .45 5 1 0 413.1627 NEUTRAL C26H23NO4 O[C@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(C=O)cc2)c3ccc(C=O)cc3)c4ccccc4 292582 CHEMBL369007 0 409.43 4.63 60.77 3 2 0 6 N 9.72 3.96 3.96 3 30 .58 4 2 0 409.1489 NEUTRAL C24H21F2NO3 O[C@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 292589 CHEMBL174491 0 407.41 4.74 57.61 3 1 0 6 N 9.72 4.55 4.54 3 30 .47 4 1 0 407.1333 NEUTRAL C24H19F2NO3 Oc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)c3ccc(F)cc3)C(=O)N2c4ccc(F)cc4 292590 CHEMBL177509 0 497.53 6.55 46.61 3 0 1 9 N 6.58 6.58 4 37 .2 4 0 1 497.1803 NEUTRAL C31H25F2NO3 Fc1ccc(cc1)N2[C@@H]([C@@H](CCC(=O)c3ccc(F)cc3)C2=O)c4ccc(OCc5ccccc5)cc4 292600 CHEMBL176704 0 393.43 5.73 40.54 2 1 1 6 N 9.72 5.54 5.54 3 29 .54 3 1 1 393.154 NEUTRAL C24H21F2NO2 Oc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccc(F)cc3)C(=O)N2c4ccc(F)cc4 292687 CHEMBL174769 0 439.5 4.05 71.52 4 0 0 8 N 3.82 3.82 3 33 .39 5 0 0 439.1784 NEUTRAL C28H25NO4 CC(=O)c1ccc(cc1)[C@@H]2[C@@H](CCC(=O)c3ccccc3)C(=O)N2c4ccc(cc4)C(=O)C 292848 CHEMBL366594 0 399.48 5.09 38.77 3 0 1 7 N 5.07 5.07 3 30 .41 4 0 1 399.1834 NEUTRAL C26H25NO3 COc1ccc(cc1)[C@@H]2[C@@H](\C=C/Cc3ccccc3)C(=O)N2c4ccc(OC)cc4 292849 CHEMBL175016 0 399.48 5.09 38.77 3 0 1 7 N 5.07 5.07 3 30 .41 4 0 1 399.1834 NEUTRAL C26H25NO3 COc1ccc(cc1)[C@@H]2[C@@H](\C=C\Cc3ccccc3)C(=O)N2c4ccc(OC)cc4 292870 CHEMBL366581 0 385.46 5.08 57.61 3 1 1 7 N 10.2 5.3 5.3 3 29 .46 4 1 1 385.1678 NEUTRAL C25H23NO3 Oc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(C=O)cc4 292878 CHEMBL175133 0 401.45 4.32 66.84 4 1 0 7 N 9.72 .32 3.82 3.82 3 30 .47 5 1 0 401.1627 NEUTRAL C25H23NO4 COc1ccc(cc1)N2[C@@H]([C@@H](CCC(=O)c3ccccc3)C2=O)c4ccc(O)cc4 292879 CHEMBL174757 0 415.48 4.54 55.84 4 0 0 8 N .12 4.55 4.55 3 31 .4 5 0 0 415.1784 NEUTRAL C26H25NO4 COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)c3ccccc3)C(=O)N2c4ccc(OC)cc4 293183 CHEMBL175039 0 701.75 .01 323.41 15 5 2 12 N 2.59 11.34 -3.75 -4.76 3 47 .06 16 6 2 701.1032 ZWITTERION C28H27N7O9S3 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3cc[n+](Cc4cc(O)c(O)cn4)cc3)\c5csc(N)n5)C(=O)O 293245 CHEMBL175210 0 411.47 -4.39 156.98 9 4 0 6 N 4.27 9.23 -1.87 -4.37 0 28 .32 9 4 0 411.1464 ZWITTERION C18H25N3O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C4CC(=NO4)CO 293320 CHEMBL354209 0 744.73 -.82 368.72 16 7 3 12 N 2.59 1.42 -2.49 -3.91 3 50 .03 19 8 2 744.0727 ACID C28H24N8O11S3 Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4cc[n+](cc4)C(=O)NNC(=O)c5ccc(O)c(O)c5 293321 CHEMBL265724 0 700.72 -.18 327.59 15 5 2 13 N 2.6 1.42 -2.31 -3.07 3 47 .03 16 6 2 700.0716 ACID C28H24N6O10S3 Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4cc[n+](CC(=O)c5ccc(O)c(O)c5)cc4 293400 CHEMBL362845 0 397.49 -4.01 127.64 8 3 0 5 N 4.27 9.49 -1.39 -3.9 0 27 .4 8 3 0 397.1671 ZWITTERION C18H27N3O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C4CCN(C)O4 293507 CHEMBL174626 0 882.31 -5.59 341.88 15 10 3 22 N 3.12 7.71 -3.46 -6.12 1 61 .03 23 11 2 881.3322 ACID C37H52ClN9O14 CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(=O)C)C(=O)N[C@@H](CCCN(O)C(=O)C)C(=O)N[C@@H](C(=O)NC1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccc(O)cc3 293680 CHEMBL176885 0 493.5 5.02 72.91 5 0 1 10 N 5.31 5.31 3 36 .23 6 0 1 493.1701 NEUTRAL C28H25F2NO5 CC(=O)O[C@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OC(=O)C)cc3)c4ccc(F)cc4 293765 CHEMBL177306 0 334.39 .1 116.03 6 2 0 5 N 4.24 4.87 -1.5 -4.51 1 23 .74 6 2 0 334.0987 ACID C16H18N2O4S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCc3cccnc3 293808 CHEMBL368795 0 839.85 -6.54 351.11 16 10 3 24 N 2.8 7.71 -2.1 -4.77 1 59 .03 24 11 2 839.3661 ACID C35H53N9O15 C[C@H]1C(NC(=O)[C@H](NC(=O)[C@H](CCCN(O)C(=O)C)NC(=O)[C@H](CCCN(O)C(=O)C)NC(=O)[C@@H](N)CCCN(O)C(=O)C)c2ccc(O)cc2)C(=O)N1OCC(=O)O 293809 CHEMBL368819 0 866.31 -5.35 321.65 14 9 3 22 N 3.12 7.7 -2.86 -5.53 1 60 .03 22 10 2 865.3373 ACID C37H52ClN9O13 CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(=O)C)C(=O)N[C@@H](CCCN(O)C(=O)C)C(=O)N[C@@H](C(=O)NC1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 293853 CHEMBL175051 0 409.46 -3.67 161.43 8 4 0 6 N 4.27 7.46 -2.74 -5.4 1 28 .35 9 4 0 409.1308 ACID C18H23N3O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)c4cc(CO)on4 294151 CHEMBL177440 0 403.47 4.21 70 4 2 0 7 N 9.72 .49 3.43 3.43 3 30 .58 5 2 0 403.1784 NEUTRAL C25H25NO4 COc1ccc(cc1)N2[C@@H]([C@@H](CC[C@H](O)c3ccccc3)C2=O)c4ccc(O)cc4 294213 CHEMBL178591 0 393.56 7.25 29.54 2 0 1 12 N .32 7.98 7.98 2 29 .28 3 0 1 393.2668 NEUTRAL C26H35NO2 CCCCCCCCCC[C@@H]1[C@H](N(C1=O)c2ccc(OC)cc2)c3ccccc3 294450 CHEMBL177816 0 329.39 4.18 29.54 2 0 0 4 N 3.79 3.79 3 25 .67 3 0 0 329.1416 NEUTRAL C22H19NO2 COc1ccc(cc1)N2[C@@H]([C@H](C2=O)c3ccccc3)c4ccccc4 294531 CHEMBL366664 0 442.53 -2.82 161.69 9 4 0 9 N 2.31 9.46 .2 -3.31 0 30 .28 9 4 0 442.1774 ZWITTERION C20H30N2O7S CC(C)[C@H](NC[C@H]1OCC[C@H]1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O)C(=O)O 294753 CHEMBL178023 0 513.56 1.78 170.56 8 4 1 9 N 3.06 2.8 -.87 2 36 .37 10 4 0 513.157 ACID C25H27N3O7S CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)NC(Cc4ccc(O)cc4)C(=O)O 294923 CHEMBL176752 0 489.58 -2.74 167.48 8 4 0 9 N 4.29 7.14 -.58 -3.39 1 34 .27 9 5 0 489.1934 ACID C24H31N3O6S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H](N)Cc4ccccc4 294939 CHEMBL177700 0 453.51 -3.37 163.05 10 3 0 8 N 4.27 9.23 -1.64 -4.15 0 31 .25 10 3 0 453.157 ZWITTERION C20H27N3O7S CCOC(=O)C1=NOC(C1)[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 295104 CHEMBL174168 Cephalothin-Leucine 0 509.6 1.18 195.64 8 3 1 11 N 3.81 -.42 -3.95 1 34 .29 10 3 0 509.129 ACID C22H27N3O7S2 CC(C)CC(NC(=O)C1=C(COC(=O)C)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)C(=O)O 295401 CHEMBL177637 0 585.76 6.24 239.76 13 0 3 8 N 3.76 3.76 1 36 .24 10 0 1 585.0303 NEUTRAL C21H23N5O5S5 CO[C@@H]1C2N(C1=O)C(=C(CSC3SC(C)N=N3)[C@@H](SC4SC(C)N=N4)S2(=O)=O)C(=O)c5ccccc5 295436 CHEMBL177992 0 417.5 5.29 59 4 1 1 8 N 10.11 .35 5.28 5.28 3 31 .51 5 1 1 417.194 NEUTRAL C26H27NO4 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccc(O)cc3)C(=O)N2c4ccc(OC)cc4 295444 CHEMBL368177 0 417.5 4.43 59 4 1 0 8 N .3 4.16 4.16 3 31 .55 5 1 0 417.194 NEUTRAL C26H27NO4 COc1ccc(cc1)[C@@H]2[C@@H](CC[C@H](O)c3ccccc3)C(=O)N2c4ccc(OC)cc4 295563 CHEMBL435543 0 403.47 5.07 70 4 2 1 7 N 9.72 .55 4.55 4.54 3 30 .54 5 2 1 403.1784 NEUTRAL C25H25NO4 COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccc(O)cc3)C2=O)c4ccc(O)cc4 295657 CHEMBL425153 0 823.85 -6.3 330.88 15 9 3 24 N 2.8 7.7 -1.51 -4.17 1 58 .03 23 10 2 823.3712 ACID C35H53N9O14 C[C@H]1C(NC(=O)[C@H](NC(=O)[C@H](CCCN(O)C(=O)C)NC(=O)[C@H](CCCN(O)C(=O)C)NC(=O)[C@@H](N)CCCN(O)C(=O)C)c2ccccc2)C(=O)N1OCC(=O)O 301263 CHEMBL178426 0 569.68 1.67 173.23 9 4 1 9 N 12.07 7.29 3.03 2.78 2 40 .26 12 4 1 569.242 NEUTRAL C27H35N7O5S CN1CCN(CC1)Nc2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@@H](NC5=O)OC(=O)C 301267 CHEMBL178226 0 555.65 1.44 167.19 8 3 1 9 N 12.07 4.86 2.35 2.34 2 39 .31 11 3 1 555.2152 NEUTRAL C27H33N5O6S CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCCC2)NC(=O)c3ccc(cc3)c4csc(CN5CCOCC5)n4 301276 CHEMBL178666 0 533.64 3.98 140.89 6 3 1 8 N 11.94 4.14 5.1 5.1 3 38 .37 9 3 0 533.2097 NEUTRAL C28H31N5O4S CN(C)c1nc(cs1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)N[C@H]4[C@@H](NC4=O)Oc5ccccc5 301277 CHEMBL178417 0 588.72 3.94 144.13 7 3 1 8 N 11.94 7.06 4.39 4.23 3 42 .34 10 3 0 588.2519 NEUTRAL C31H36N6O4S CN1CCN(CC1)c2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@@H](NC5=O)Oc6ccccc6 301278 CHEMBL178418 0 603.73 3.46 156.16 8 4 1 9 N 11.94 7.29 4.5 4.25 3 43 .27 11 4 1 603.2628 NEUTRAL C31H37N7O4S CN1CCN(CC1)Nc2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@@H](NC5=O)Oc6ccccc6 301279 CHEMBL367800 0 588.72 3.94 144.14 7 3 1 8 N 11.94 7.06 4.39 4.23 3 42 .34 10 3 0 588.2519 NEUTRAL C31H36N6O4S CN1CCN(CC1)c2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@H](NC5=O)Oc6ccccc6 301293 CHEMBL181725 0 603.73 3.46 156.16 8 4 1 9 N 11.94 7.29 4.5 4.25 3 43 .27 11 4 1 603.2628 NEUTRAL C31H37N7O4S CN1CCN(CC1)Nc2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@H](NC5=O)Oc6ccccc6 301294 CHEMBL362681 0 241.33 3.01 20.31 1 0 0 2 N 2.78 2.78 1 18 .58 2 0 0 241.1467 NEUTRAL C16H19NO O=C1C2CC\C=C/CCC2N1Cc3ccccc3 301302 CHEMBL180602 0 151.21 1.22 29.1 1 1 0 0 Y 1.33 1.33 0 11 .41 2 1 0 151.0997 NEUTRAL C9H13NO O=C1NC2CC\C=C/CCC12 301310 CHEMBL360263 0 407.85 1.74 113.6 5 3 0 6 N 12.07 3 3 1 28 .49 8 3 0 407.1248 NEUTRAL C19H22ClN3O5 CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCCC2)NC(=O)c3ccc(Cl)cc3 301318 CHEMBL178621 0 407.85 1.74 113.6 5 3 0 6 N 12.07 3.05 3.05 1 28 .49 8 3 0 407.1248 NEUTRAL C19H22ClN3O5 CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCCC2)NC(=O)c3cccc(Cl)c3 301328 CHEMBL179466 0 153.22 1.67 29.1 1 1 0 0 Y 1.09 1.09 0 11 .53 2 1 0 153.1154 NEUTRAL C9H15NO O=C1NC2CCCCCCC12 301331 CHEMBL178098 0 419.49 1.62 138.9 6 3 0 7 N 12.07 3.62 3.62 1 29 .35 8 3 0 419.1515 NEUTRAL C20H25N3O5S CSc1ccc(cc1)C(=O)NC2(CCCCC2)C(=O)N[C@H]3[C@@H](NC3=O)OC(=O)C 301339 CHEMBL178903 0 416.47 1.24 116.84 6 3 0 7 N 12.07 2.87 1.9 1.9 1 30 .46 9 3 0 416.206 NEUTRAL C21H28N4O5 CN(C)c1ccc(cc1)C(=O)NC2(CCCCC2)C(=O)N[C@H]3[C@@H](NC3=O)OC(=O)C 301346 CHEMBL181129 0 243.34 3.46 20.31 1 0 0 2 N 2.93 2.93 1 18 .73 2 0 0 243.1623 NEUTRAL C16H21NO O=C1C2CCCCCCC2N1Cc3ccccc3 301347 CHEMBL361771 0 123.15 .31 29.1 1 1 0 0 Y .64 .64 0 9 .36 2 1 0 123.0684 NEUTRAL C7H9NO O=C1NC2CC=CCC12 301351 CHEMBL181231 0 499.58 2.19 157.96 7 3 0 8 N 12.06 4.14 3.63 3.63 2 35 .37 10 3 0 499.1889 NEUTRAL C24H29N5O5S CN(C)c1nc(cs1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)N[C@H]4[C@@H](NC4=O)OC(=O)C 301353 CHEMBL181715 0 213.28 2.1 20.31 1 0 0 2 Y 1.86 1.86 1 16 .54 2 0 0 213.1154 NEUTRAL C14H15NO O=C1C2CC=CCC2N1Cc3ccccc3 301355 CHEMBL181229 0 458.51 .93 126.06 7 3 0 7 N 12.07 2.68 2.42 2.42 1 33 .41 10 3 0 458.2165 NEUTRAL C23H30N4O6 CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCCC2)NC(=O)c3ccc(cc3)N4CCOCC4 301369 CHEMBL179497 0 554.66 2.14 161.2 8 3 1 8 N 12.07 7.06 2.92 2.76 2 39 .33 11 3 1 554.2311 NEUTRAL C27H34N6O5S CN1CCN(CC1)c2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@@H](NC5=O)OC(=O)C 301372 CHEMBL178411 0 225.29 2.25 20.31 1 0 0 2 Y 2.37 2.37 1 17 .71 2 0 0 225.1154 NEUTRAL C15H15NO O=C1C2CC=CC=CC2N1Cc3ccccc3 301373 CHEMBL361954 0 135.16 .46 29.1 1 1 0 0 Y 1 1 0 10 .48 2 1 0 135.0684 NEUTRAL C8H9NO O=C1NC2C=CC=CCC12 301374 CHEMBL178335 0 111.14 .3 29.1 1 1 0 0 Y -.5 -.5 0 8 .45 2 1 0 111.0684 NEUTRAL C6H9NO O=C1NC2CCCC12 301375 CHEMBL362835 0 471.55 1.2 120.07 7 3 0 7 N 12.07 7.65 1.88 1.44 1 34 .4 10 3 0 471.2482 NEUTRAL C24H33N5O5 CN1CCN(CC1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)N[C@H]4[C@@H](NC4=O)OC(=O)C 301380 CHEMBL181454 0 201.26 2.09 20.31 1 0 0 2 Y 1.34 1.34 1 15 .67 2 0 0 201.1154 NEUTRAL C13H15NO O=C1C2CCCC2N1Cc3ccccc3 304903 CHEMBL1359 Invanz | MK-0826 | Ertapenem | Ertapenem sodium 4 475.51 -3.13 181.56 9 5 0 7 N 4.03 7.79 -.72 -4.54 1 33 .26 10 5 0 475.1413 ACID C22H25N3O7S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)Nc4cccc(c4)C(=O)O 305519 CHEMBL174 Totacillin-N | Polycillin-N | Ampicillin Sodium | Aminobenzylpenicillin | Alpha-Aminobenzylpenicillin | Ampicillin/Ampicillin Trihydrate | Ampicillin/ampicillin trihydrate | Ampicillin/ampicillin monohydrate | Polycillin-Prb | Probampacin | Principen-N | Pfizerpen-A | P-50 | Amcill | AY-6108 | Omnipen | BRL-1341 | Omnipen-N | Penbritin | Principen | Amp Equine | Ampicillin | Polycillin | Totacillin | Penbritin-S 4 349.4 -2.3 138.03 6 3 0 4 N 2.44 6.81 1.48 -1.84 1 24 .52 7 4 0 349.1096 ACID C16H19N3O4S CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 310894 CHEMBL441676 0 538.02 4.84 154.57 7 3 1 7 N 9.11 8 4.31 3.25 4 37 .29 9 3 0 537.1238 NEUTRAL C26H24ClN5O4S Cc1cc(cc(C)c1C)c2c(O)nc3cc(Cl)c(cc3c2OCC[C@H]4CC(=O)N4)C(=O)Nc5cnsn5 324976 CHEMBL436129 0 C33H39N9O12S2 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O.C[C@]5(Cn6ccnn6)[C@@H](N7[C@@H](CC7=O)S5(=O)=O)C(=O)O 326289 CHEMBL196932 0 505.36 5.06 56.84 3 0 2 3 N 5.15 4 33 .37 6 0 1 504.0685 C26H21BrN2O4 Brc1ccc2Oc3ccccc3[C@@H]4C[C@@H](Cn5oc6ccc(cc56)N7CCC7=O)O[C@@H]4c2c1 326362 CHEMBL197349 0 394.46 3.05 75.7 4 1 0 10 N 1.55 1.55 2 29 .38 6 1 0 394.1893 NEUTRAL C23H26N2O4 CCCCNC(=O)C(N1C(CC1=O)C(=O)OCc2ccccc2)c3ccccc3 326367 CHEMBL383357 0 288.38 2.4 49.41 2 1 0 7 N 1.31 1.31 1 21 .62 4 1 0 288.1838 NEUTRAL C17H24N2O2 CCCCNC(=O)C(Cc1ccccc1)N2CC(C)C2=O 326384 CHEMBL406503 0 328.45 3.18 49.41 2 1 0 6 N 2.26 2.26 1 24 .82 4 1 0 328.2151 NEUTRAL C20H28N2O2 CC1CC(=O)N1C(Cc2ccccc2)C(=O)NCC3CCCCC3 326389 CHEMBL193650 0 301.34 .03 87.54 5 1 0 6 N .44 -2.67 -2.67 1 22 .75 7 1 0 301.1539 NEUTRAL C15H19N5O2 CCCC(N1CCC1=O)C(=O)NCC2N=Cc3cncnc23 326392 CHEMBL195596 0 483.52 2.03 113.85 7 1 0 10 N .44 .3 .3 3 36 .35 9 1 0 483.1907 NEUTRAL C27H25N5O4 O=C(NCC1N=Cc2cncnc12)C(Cc3ccccc3)N4C(CC4=O)C(=O)OCc5ccccc5 326393 CHEMBL363204 0 308.37 2.34 49.41 2 1 0 5 N .43 .43 2 23 .86 4 1 0 308.1525 NEUTRAL C19H20N2O2 CC1CN(C(C(=O)NCc2ccccc2)c3ccccc3)C1=O 326403 CHEMBL380600 0 370.44 3.49 49.41 2 1 0 6 N 2.44 2.44 3 28 .68 4 1 0 370.1681 NEUTRAL C24H22N2O2 O=C(NCc1ccccc1)C(N2C(CC2=O)c3ccccc3)c4ccccc4 326427 CHEMBL364973 0 335.36 .29 87.54 5 1 0 5 N 13.67 .44 -2.27 -2.27 2 25 .79 7 1 0 335.1382 NEUTRAL C18H17N5O2 O=C(NCC1N=Cc2cncnc12)C(N3CCC3=O)c4ccccc4 529335 CHEMBL587380 0 726.82 5.1 220.48 12 2 3 17 N 9.35 6.46 6.45 2 50 .09 14 2 2 726.2029 NEUTRAL C34H38N4O10S2 COC(=O)C(=C(C)C)N1[C@H](SS[C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2C(=C(C)C)C(=O)OC)[C@H](NC(=O)OCc4ccccc4)C1=O 529515 CHEMBL525675 0 221.25 1.06 38.76 3 0 0 4 N .37 .37 1 16 .71 4 0 0 221.1052 NEUTRAL C12H15NO3 COc1ccc(CN2CCC2=O)c(OC)c1 530402 CHEMBL582332 0 216.19 -4.61 120.93 6 3 0 5 N 2.18 9.12 -1.09 -4.6 0 15 .4 7 4 0 216.0746 ZWITTERION C8H12N2O5 NC(CC1CC(=O)N1CC(=O)O)C(=O)O 536923 CHEMBL546116 0 678.84 6.58 121.22 7 1 2 15 N 2.67 8.16 8.16 4 49 .07 8 1 1 678.2764 NEUTRAL C40H42N2O6S CC(=C(N1[C@@H]([C@H](NC(c2ccccc2)(c3ccccc3)c4ccccc4)C1=O)[S+]([O-])CC(=O)OC(C)(C)C)C(=O)OCc5ccccc5)C 540274 CHEMBL580905 0 450.52 3.07 105.07 4 1 0 12 N 1.8 1.8 2 31 .4 7 1 0 450.1625 NEUTRAL C22H27FN2O5S Fc1ccc(CCCCCCNC(=O)CN2C(CC2=O)S(=O)(=O)Cc3occc3)cc1 553614 CHEMBL541920 0 438.5 -.41 144.74 6 2 0 6 N 3.81 6.87 -4.66 -4.11 2 31 .46 8 3 0 438.1362 ACID C22H22N4O4S C[n+]1ccc(SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)[O-])cc1 554048 CHEMBL557812 0 565.58 -2.21 288.6 13 4 2 9 N 2.71 -4.77 -5.22 2 38 .11 16 6 2 565.1162 ACID C20H23N9O7S2 Cn1c(N)cc[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-] 554103 CHEMBL540149 0 611.63 -1.74 288.6 13 4 2 12 N 2.71 -4.03 -4.48 2 41 .09 16 6 2 611.1381 ACID C22H26FN9O7S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(N)n3CCCF)\c4nsc(N)n4)C(=O)O 554149 CHEMBL553802 0 439.92 3.47 101.38 5 0 0 5 N 4.32 3.73 3.73 4 30 .35 7 0 0 439.087 NEUTRAL C21H18ClN5O2S COc1ccccc1C2C(Cl)C(=O)N2c3nnc(Cn4c(C)nc5ccccc45)s3 554151 CHEMBL557626 0 409.89 3.49 92.15 4 0 0 4 N 4.04 3.06 3.06 4 28 .38 6 0 0 409.0764 NEUTRAL C20H16ClN5OS Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccccc5 554152 CHEMBL539990 0 444.34 4.15 92.15 4 0 0 4 N 4.32 3.7 3.7 4 29 .35 6 0 0 443.0374 NEUTRAL C20H15Cl2N5OS Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccccc5Cl 554791 CHEMBL555725 0 215.23 -.84 103.14 5 2 0 2 N 4 -1.87 -5.08 0 14 .58 5 2 0 215.0252 ACID C8H9NO4S C[C@@H](O)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)O 554906 CHEMBL562449 0 420.44 2.36 144.02 8 0 0 10 N 1.31 1.31 1 29 .24 9 0 0 420.0991 NEUTRAL C19H20N2O7S CCCC(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 555972 CHEMBL1727 66873 | Keflet | Panixine Disperdose | Cefalexin hydrate | Keflex | Keftab | Ceporex | Cefalexin | LY-061188 | Cephalexin | Sintolexyn | Alphaspoven | Cephalexin HCl 4 347.39 -2.26 138.03 6 3 0 4 N 3.12 6.84 .35 -2.94 1 24 .53 7 4 0 347.094 ACID C16H17N3O4S CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 555982 CHEMBL560889 0 337.37 1.84 89.97 6 0 0 11 N 2.09 2.09 0 24 .33 7 0 0 337.1525 NEUTRAL C17H23NO6 C[C@@H](OC(=O)CCC=C)[C@@H]1[C@@H](OC(=O)C)N(C(=O)CCC=C)C1=O 556077 CHEMBL565152 0 439.92 3.47 101.38 5 0 0 5 N 4.32 3.43 3.43 4 30 .35 7 0 0 439.087 NEUTRAL C21H18ClN5O2S COc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(Cn4c(C)nc5ccccc45)s3 556622 CHEMBL560909 0 449.43 .3 173.12 9 1 0 10 N -.94 -.94 1 31 .23 11 1 1 449.0893 NEUTRAL C19H19N3O8S C[C@@H](OC(=O)CNC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 557694 CHEMBL561549 0 309.31 .9 89.97 6 0 0 2 N -.01 -.01 0 22 .33 7 0 0 309.1212 NEUTRAL C15H19NO6 C[C@H]1OC(=O)CC\C=C\CCC(=O)N2[C@H](OC(=O)C)[C@@H]1C2=O 557772 CHEMBL565154 0 423.92 3.97 92.15 4 0 0 4 N 4.32 3.91 3.91 4 29 .37 6 0 0 423.0921 NEUTRAL C21H18ClN5OS Cc1cccc(c1)C2C(Cl)C(=O)N2c3nnc(Cn4c(C)nc5ccccc45)s3 558106 CHEMBL1730 Cefcil | HR-756 | Pretor | Cefotax | Kefotex | Claforan | Cefotaxime Sodium | Cefotaxime | RU-24756 4 455.47 -.91 227.04 11 3 1 8 N 2.66 1.7 -.51 -4.26 1 30 .19 12 4 1 455.0569 ACID C16H17N5O7S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3csc(N)n3 558295 CHEMBL1731 Mezlocillin Sodium Monohydrate | Mezlin | Mezlocillin | Multocillin | Mezlocillin Sodium 4 539.58 -.22 207.17 9 3 1 6 N 2.44 .33 -3.4 1 36 .41 13 3 1 539.1145 ACID C21H25N5O8S2 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@H]1C(=O)O 559537 CHEMBL563509 0 425.89 3.25 112.38 5 1 0 4 N 4.34 4.34 4 29 .4 7 1 0 425.0713 NEUTRAL C20H16ClN5O2S Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccc(O)cc5 560131 CHEMBL552188 0 350.35 .86 137.95 7 1 0 6 N -.36 -.36 1 24 .35 8 1 0 350.0573 NEUTRAL C15H14N2O6S C[C@@H](O)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 560132 CHEMBL552390 0 394.4 1.12 136.18 8 0 0 9 N -.11 -.11 1 27 .2 9 0 0 394.0835 NEUTRAL C17H18N2O7S COCO[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 560151 CHEMBL549768 0 406.41 1.91 144.02 8 0 0 9 N .8 .8 1 28 .26 9 0 0 406.0835 NEUTRAL C18H18N2O7S CCC(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 561359 CHEMBL552437 0 425.89 3.25 112.38 5 1 0 4 N 9.67 4.32 2.73 2.73 4 29 .4 7 1 0 425.0713 NEUTRAL C20H16ClN5O2S Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5cccc(O)c5 561360 CHEMBL556077 0 423.92 3.97 92.15 4 0 0 4 N 4.32 3.62 3.62 4 29 .37 6 0 0 423.0921 NEUTRAL C21H18ClN5OS Cc1ccccc1C2C(Cl)C(=O)N2c3nnc(Cn4c(C)nc5ccccc45)s3 561361 CHEMBL549398 0 423.92 3.97 92.15 4 0 0 4 N 4.32 3.72 3.72 4 29 .37 6 0 0 423.0921 NEUTRAL C21H18ClN5OS Cc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(Cn4c(C)nc5ccccc45)s3 561863 CHEMBL564050 0 434.46 2.62 144.02 8 0 0 10 N 1.66 1.66 1 30 .24 9 0 0 434.1148 NEUTRAL C20H22N2O7S CC(C)CC(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 561963 CHEMBL551449 0 438.45 .99 145.41 9 0 0 12 N -.14 -.14 1 30 .12 10 0 0 438.1097 NEUTRAL C19H22N2O8S COCCOCO[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 561964 CHEMBL563718 0 491.51 1.63 173.12 9 1 0 11 N .28 .28 1 34 .21 11 1 1 491.1362 NEUTRAL C22H25N3O8S CC(C)[C@H](NC(=O)C)C(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 561972 CHEMBL551653 0 392.38 1.24 144.02 8 0 0 8 N .29 .29 1 27 .28 9 0 0 392.0678 NEUTRAL C17H16N2O7S C[C@@H](OC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 561973 CHEMBL551654 0 383.4 -.64 200.75 9 3 0 5 N 2.99 1.7 -.65 -4.35 1 25 .34 10 4 0 383.0358 ACID C13H13N5O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)/c3csc(N)n3 562947 CHEMBL563237 0 444.34 4.15 92.15 4 0 0 4 N 4.32 4.06 4.06 4 29 .35 6 0 0 443.0374 NEUTRAL C20H15Cl2N5OS Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccc(Cl)cc5 563525 CHEMBL549683 0 420.44 2.37 144.02 8 0 0 9 N 1.15 1.15 1 29 .26 9 0 0 420.0991 NEUTRAL C19H20N2O7S CC(C)C(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 563526 CHEMBL549684 0 435.45 1.96 156.05 8 1 0 9 N 12.21 .99 .99 1 30 .27 10 1 0 435.11 NEUTRAL C19H21N3O7S CC(C)NC(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 563618 CHEMBL554509 0 408.43 1.47 136.18 8 0 0 10 N .4 .4 1 28 .14 9 0 0 408.0991 NEUTRAL C18H20N2O7S CCOCO[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 563634 CHEMBL550297 0 505.54 2.08 173.12 9 1 1 12 N .79 .79 1 35 .19 11 1 1 505.1519 NEUTRAL C23H27N3O8S CC[C@H](C)[C@H](NC(=O)C)C(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 564768 CHEMBL563388 0 311.33 1.34 89.97 6 0 0 2 N -.33 -.33 0 22 .43 7 0 0 311.1369 NEUTRAL C15H21NO6 C[C@H]1OC(=O)CCCCCCC(=O)N2[C@H](OC(=O)C)[C@@H]1C2=O 564845 CHEMBL550747 0 425.89 3.25 112.38 5 1 0 4 N 9.59 4.32 2.96 2.95 4 29 .4 7 1 0 425.0713 NEUTRAL C20H16ClN5O2S Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccccc5O 565316 CHEMBL551771 0 421.42 1.59 156.05 8 1 0 9 N 12.52 .63 .63 1 29 .27 10 1 0 421.0944 NEUTRAL C18H19N3O7S CCNC(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 565446 CHEMBL550953 0 463.46 .78 173.12 9 1 0 10 N -.58 -.58 1 32 .23 11 1 1 463.1049 NEUTRAL C20H21N3O8S C[C@@H](OC(=O)[C@H](C)NC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-] 566651 CHEMBL556412 0 424.91 2.74 118.17 5 1 0 4 N 4.4 2.09 2.09 4 29 .31 7 2 0 424.0873 NEUTRAL C20H17ClN6OS Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccc(N)cc5 566893 CHEMBL556262 Fropenem | Faropenem 0 285.32 -.32 112.37 6 2 0 3 N 4 -1.09 -4.3 0 19 .69 6 2 0 285.0671 ACID C12H15NO5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)[C@H]3CCCO3 573120 CHEMBL576981 Tebipenem 0 383.49 .19 144.04 8 2 0 5 N 4.29 8.49 -2.09 -4.61 0 25 .64 7 2 0 383.0973 ACID C16H21N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC3CN(C3)C4=NCCS4 573128 CHEMBL1742 Cefzil | Cefprozil | BMY-28100-03-800 | Cefprozil hydrate 4 389.43 -2.03 158.26 7 4 0 5 N 2.92 7.17 -.6 -3.76 1 27 .42 8 5 0 389.1045 ACID C18H19N3O5S C\C=C/C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 573145 CHEMBL573066 0 547.63 -.47 245.65 11 2 2 9 N 2.75 -.91 -.4 2 36 .13 12 3 1 547.0766 ACID C21H21N7O5S3 CCO\N=C(/C(=O)NC1C2SC(\C=C\Sc3cc[n+](C)cc3)C=C(N2C1=O)C(=O)[O-])\c4nsc(N)n4 573177 CHEMBL582912 Cefcapene 0 453.49 .26 231.48 9 4 0 8 N 2.59 3.79 -1.76 -5.48 1 30 .31 11 6 2 453.0777 ACID C17H19N5O6S2 CC\C=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3csc(N)n3 573178 CHEMBL573504 0 590.08 .52 340.17 15 6 3 8 N 2.19 5.17 -.45 -4.19 2 36 .05 14 9 2 588.9846 ACID C17H16ClN9O5S4 Nc1cc(SCSC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N\O)\c4nc(N)sc4Cl)C3=O)C(=O)O)nc(N)n1 573207 CHEMBL573073 0 616.73 .56 249.83 11 2 2 11 N 2.61 1.74 -1.67 -1.12 2 41 .12 12 3 1 616.1232 ACID C26H28N6O6S3 CC(=O)C[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N\OC4CCCC4)\c5csc(N)n5)C3=O)C(=O)[O-])cc1 573239 CHEMBL575282 0 560.82 6.51 55.84 4 0 2 5 N 5.47 5.47 4 36 .12 5 0 1 559.0186 NEUTRAL C29H19BrClNO4 ClC1C(N(C1=O)c2ccc(Br)cc2)c3ccc(OCC4=CC(=O)Oc5c4ccc6ccccc56)cc3 573283 CHEMBL575271 0 500.76 6.18 55.84 4 0 2 5 N 4.28 4.28 3 33 .18 5 0 1 499.0145 NEUTRAL C25H16Cl3NO4 ClC1C(N(C1=O)c2ccc(Cl)cc2)c3ccc(OCC4=CC(=O)Oc5ccc(Cl)cc45)cc3 573303 CHEMBL575284 0 516.37 6.42 55.84 4 0 2 5 N 5.07 5.07 4 36 .13 5 0 1 515.0691 NEUTRAL C29H19Cl2NO4 ClC1C(N(C1=O)c2ccc(Cl)cc2)c3ccc(OCC4=CC(=O)Oc5ccc6ccccc6c45)cc3 573351 CHEMBL577828 0 516.37 6.42 55.84 4 0 2 5 N 5.07 5.07 4 36 .13 5 0 1 515.0691 NEUTRAL C29H19Cl2NO4 ClC1C(N(C1=O)c2ccc(Cl)cc2)c3ccc(OCC4=CC(=O)Oc5c4ccc6ccccc56)cc3 573362 CHEMBL583494 0 480.34 6 55.84 4 0 1 5 N 4.43 4.43 3 33 .2 5 0 1 479.0691 NEUTRAL C26H19Cl2NO4 Cc1ccc2OC(=O)C=C(COc3ccc(cc3)C4C(Cl)C(=O)N4c5ccc(Cl)cc5)c2c1 573363 CHEMBL577829 0 480.34 6 55.84 4 0 1 5 N 4.77 4.77 3 33 .2 5 0 1 479.0691 NEUTRAL C26H19Cl2NO4 Cc1ccc2C(=CC(=O)Oc2c1)COc3ccc(cc3)C4C(Cl)C(=O)N4c5ccc(Cl)cc5 573364 CHEMBL576966 0 524.79 6.09 55.84 4 0 2 5 N 4.83 4.83 3 33 .18 5 0 1 523.0186 NEUTRAL C26H19BrClNO4 Cc1ccc2OC(=O)C=C(COc3ccc(cc3)C4C(Cl)C(=O)N4c5ccc(Br)cc5)c2c1 573371 CHEMBL574421 0 524.79 6.09 55.84 4 0 2 5 N 5.17 5.17 3 33 .18 5 0 1 523.0186 NEUTRAL C26H19BrClNO4 Cc1ccc2C(=CC(=O)Oc2c1)COc3ccc(cc3)C4C(Cl)C(=O)N4c5ccc(Br)cc5 573380 CHEMBL573990 0 545.21 6.26 55.84 4 0 2 5 N 4.68 4.68 3 33 .16 5 0 1 542.964 NEUTRAL C25H16BrCl2NO4 ClC1C(N(C1=O)c2ccc(Br)cc2)c3ccc(OCC4=CC(=O)Oc5ccc(Cl)cc45)cc3 573381 CHEMBL576749 0 560.82 6.51 55.84 4 0 2 5 N 5.47 5.47 4 36 .12 5 0 1 559.0186 NEUTRAL C29H19BrClNO4 ClC1C(N(C1=O)c2ccc(Br)cc2)c3ccc(OCC4=CC(=O)Oc5ccc6ccccc6c45)cc3 573826 CHEMBL567865 0 305.33 1.24 83.91 5 1 0 6 N 1.14 1.14 1 22 .63 6 1 0 305.1263 NEUTRAL C16H19NO5 C[C@@H](O)[C@@H]1[C@@H](OC(=O)C)N(C(=O)CCc2ccccc2)C1=O 573840 CHEMBL565287 0 319.35 1.7 83.91 5 1 0 7 N 1.68 1.68 1 23 .61 6 1 0 319.142 NEUTRAL C17H21NO5 C[C@@H](O)[C@@H]1[C@@H](OC(=O)C)N(C(=O)CCCc2ccccc2)C1=O 573880 CHEMBL565482 0 255.27 .28 83.91 5 1 0 6 N .32 .32 0 18 .42 6 1 0 255.1107 NEUTRAL C12H17NO5 C[C@@H](O)[C@@H]1[C@@H](OC(=O)C)N(C(=O)CCC=C)C1=O 573881 CHEMBL565483 0 437.48 3.78 89.97 6 0 0 11 N 3.95 3.95 2 32 .39 7 0 0 437.1838 NEUTRAL C25H27NO6 C[C@@H](OC(=O)CCc1ccccc1)[C@@H]2[C@@H](OC(=O)C)N(C(=O)CCc3ccccc3)C2=O 573920 CHEMBL568274 0 451.51 4.23 89.97 6 0 0 12 N 4.29 4.29 2 33 .35 7 0 0 451.1995 NEUTRAL C26H29NO6 C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2[C@@H](OC(=O)C)N(C(=O)CCc3ccccc3)C2=O 575135 CHEMBL570347 0 393.48 4.19 63.68 4 0 0 10 N 4.45 4.45 2 29 .45 5 0 0 393.194 NEUTRAL C24H27NO4 C[C@@H](OC(=O)CCc1ccccc1)[C@@H]2CN(C(=O)CCCc3ccccc3)C2=O 575145 CHEMBL584965 0 499.55 4.84 89.97 6 0 0 11 N 5.36 5.36 3 37 .28 7 0 0 499.1995 NEUTRAL C30H29NO6 C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3[C@@H](OC(=O)C)N(C(=O)CCc4ccccc4)C3=O 575155 CHEMBL570127 0 391.46 3.83 63.68 4 0 0 9 N 4.5 4.5 2 29 .37 5 0 0 391.1784 NEUTRAL C24H25NO4 C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CN(C(=O)CCC=C)C3=O 575160 CHEMBL571503 0 451.51 4.23 89.97 6 0 0 12 N 4.49 4.49 2 33 .35 7 0 0 451.1995 NEUTRAL C26H29NO6 C[C@@H](OC(=O)CCc1ccccc1)[C@@H]2[C@@H](OC(=O)C)N(C(=O)CCCc3ccccc3)C2=O 575161 CHEMBL571504 0 465.54 4.69 89.97 6 0 0 13 N 4.83 4.83 2 34 .32 7 0 0 465.2151 NEUTRAL C27H31NO6 C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2[C@@H](OC(=O)C)N(C(=O)CCCc3ccccc3)C2=O 575162 CHEMBL576713 0 279.33 1.8 63.68 4 0 0 9 N 2.04 2.04 0 20 .37 5 0 0 279.1471 NEUTRAL C15H21NO4 C[C@@H](OC(=O)CCC=C)[C@@H]1CN(C(=O)CCC=C)C1=O 575163 CHEMBL571724 0 293.36 2.26 63.68 4 0 0 10 N 2.56 2.56 0 21 .27 5 0 0 293.1627 NEUTRAL C16H23NO4 C[C@@H](OC(=O)CCCC=C)[C@@H]1CN(C(=O)CCC=C)C1=O 575174 CHEMBL565669 0 513.58 5.29 89.97 6 0 2 12 N 5.9 5.9 3 38 .24 7 0 1 513.2151 NEUTRAL C31H31NO6 C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3[C@@H](OC(=O)C)N(C(=O)CCCc4ccccc4)C3=O 575175 CHEMBL565670 0 407.5 4.65 63.68 4 0 0 11 N 4.78 4.78 2 30 .4 5 0 0 407.2097 NEUTRAL C25H29NO4 C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)CCCc3ccccc3)C2=O 575176 CHEMBL570331 0 357.44 3.68 63.68 4 0 0 11 N 3.93 3.93 1 26 .26 5 0 0 357.194 NEUTRAL C21H27NO4 C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)CCCC=C)C2=O 575188 CHEMBL585920 0 405.49 4.29 63.68 4 0 0 10 N 5.01 5.01 2 30 .26 5 0 0 405.194 NEUTRAL C25H27NO4 C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CN(C(=O)CCCC=C)C3=O 575189 CHEMBL570342 0 309.36 2.65 55.4 3 1 0 6 N 2.66 2.66 2 23 .66 4 1 0 309.1365 NEUTRAL C19H19NO3 C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CNC3=O 575199 CHEMBL570578 0 247.29 1.2 57.61 3 1 0 4 N 1.04 1.04 1 18 .81 4 1 0 247.1208 NEUTRAL C14H17NO3 C[C@@H](O)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O 575200 CHEMBL576698 0 261.32 1.66 57.61 3 1 0 5 N 1.57 1.57 1 19 .82 4 1 0 261.1365 NEUTRAL C15H19NO3 C[C@H](O)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O 575201 CHEMBL570579 0 421.53 5.11 63.68 4 0 1 12 N 5.5 5.5 2 31 .27 5 0 1 421.2253 NEUTRAL C26H31NO4 C[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]2CN(C(=O)CCCc3ccccc3)C2=O 575215 CHEMBL568731 0 275.34 2.12 57.61 3 1 0 6 N 2.1 2.1 1 20 .64 4 1 0 275.1521 NEUTRAL C16H21NO3 C[C@@H](O)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O 575220 CHEMBL571726 0 197.23 .24 57.61 3 1 0 4 N .22 .22 0 14 .52 4 1 0 197.1052 NEUTRAL C10H15NO3 C[C@@H](O)[C@@H]1CN(C(=O)CCC=C)C1=O 575221 CHEMBL571690 0 211.26 .69 57.61 3 1 0 5 N .73 .73 0 15 .41 4 1 0 211.1208 NEUTRAL C11H17NO3 C[C@@H](O)[C@@H]1CN(C(=O)CCCC=C)C1=O 575222 CHEMBL571727 0 455.54 5.26 63.68 4 0 1 10 N 5.86 5.86 3 34 .31 5 0 1 455.2097 NEUTRAL C29H29NO4 C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CN(C(=O)CCCc4ccccc4)C3=O 575231 CHEMBL583407 0 379.45 3.74 63.68 4 0 0 9 N 3.91 3.91 2 28 .49 5 0 0 379.1784 NEUTRAL C23H25NO4 C[C@@H](OC(=O)CCc1ccccc1)[C@@H]2CN(C(=O)CCc3ccccc3)C2=O 575249 CHEMBL569404 0 393.48 4.19 63.68 4 0 0 10 N 4.24 4.24 2 29 .45 5 0 0 393.194 NEUTRAL C24H27NO4 C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)CCc3ccccc3)C2=O 575250 CHEMBL569405 0 407.5 4.65 63.68 4 0 0 11 N 4.96 4.96 2 30 .31 5 0 0 407.2097 NEUTRAL C25H29NO4 C[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]2CN(C(=O)CCc3ccccc3)C2=O 575260 CHEMBL569642 0 441.52 4.8 63.68 4 0 0 9 N 5.32 5.32 3 33 .35 5 0 0 441.194 NEUTRAL C28H27NO4 C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CN(C(=O)CCc4ccccc4)C3=O 575261 CHEMBL569878 0 421.53 5.11 63.68 4 0 1 12 N 5.31 5.31 2 31 .27 5 0 1 421.2253 NEUTRAL C26H31NO4 C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)CCCCc3ccccc3)C2=O 575262 CHEMBL569879 0 469.57 5.71 63.68 4 0 1 11 N 6.38 6.38 3 35 .21 5 0 1 469.2253 NEUTRAL C30H31NO4 C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CN(C(=O)CCCCc4ccccc4)C3=O 599833 CHEMBL607575 Ro-481256 0 318.35 -2.34 127.43 6 3 0 2 N -.43 10.19 -2.04 -4.54 0 21 .39 9 3 0 318.0998 ZWITTERION C11H18N4O5S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CCNCC3 599834 CHEMBL598776 MK-8712 0 332.38 -1.76 127.43 6 3 0 2 N -.42 10.92 -1.59 -4.1 0 22 .41 9 3 0 332.1154 ZWITTERION C12H20N4O5S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]3CCCNCC3 599893 CHEMBL598365 0 332.38 -1.76 127.43 6 3 0 2 N -.42 10.92 -1.59 -4.1 0 22 .41 9 3 0 332.1154 ZWITTERION C12H20N4O5S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@@H]3CCCNCC3 599894 CHEMBL598570 0 332.38 -1.37 127.43 6 3 0 2 N -.44 10.81 -1.56 -4.06 0 22 .42 9 3 0 332.1154 ZWITTERION C12H20N4O5S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]3CCCCNC3 599895 CHEMBL598571 0 333.36 -2.86 139.46 7 4 0 2 N -.47 10.58 -3.08 -5.59 0 22 .32 10 4 0 333.1107 ZWITTERION C11H19N5O5S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CNCCNC3 599896 CHEMBL589754 0 334.35 -2.6 136.66 7 3 0 2 N -.45 9.57 -2.93 -5.44 0 22 .37 10 3 0 334.0947 ZWITTERION C11H18N4O6S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@@H]3CNCCOC3 599897 CHEMBL609910 0 334.35 -2.6 136.66 7 3 0 2 N -.45 9.57 -2.93 -5.44 0 22 .37 10 3 0 334.0947 ZWITTERION C11H18N4O6S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]3CNCCOC3 599898 CHEMBL592718 0 346.36 -1.8 144.5 6 3 0 2 N 11.78 .28 -2.72 -6.22 0 23 .4 10 3 0 346.0947 NEUTRAL C12H18N4O6S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]3CCCCNC3=O 599979 CHEMBL590627 0 331.39 .4 115.4 5 2 0 2 N -.99 .65 -2.85 0 22 .43 8 2 0 331.1202 ACID C13H21N3O5S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CCCCCC3 599980 CHEMBL600251 0 346.4 -1.18 127.43 6 3 0 2 N -.42 11.09 -1.15 -3.65 0 23 .43 9 3 0 346.1311 ZWITTERION C13H22N4O5S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CCCNCCC3 599981 CHEMBL590145 0 346.4 -1.3 127.43 6 3 0 2 N -.42 11.06 -1.18 -3.68 0 23 .42 9 3 0 346.1311 ZWITTERION C13H22N4O5S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CCCCNCC3 599982 CHEMBL604782 0 360.43 -.72 127.43 6 3 0 2 N -.99 11.14 -.73 -3.23 0 24 .44 9 3 0 360.1467 ZWITTERION C14H24N4O5S OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CCCCNCCC3 608358 CHEMBL609694 0 613.6 1.48 234.48 12 4 2 14 N 2.68 .23 1.74 -1.97 2 43 .1 15 4 1 613.1479 ACID C27H27N5O10S CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)[C@@H](Cc3ccccc3)NNC(=O)OCc4ccccc4[N+](=O)[O-])C2=O)C(=O)O 609630 CHEMBL607279 0 354.34 -1.34 158.49 6 3 0 3 N -.94 -1.69 -5.19 1 24 .45 10 4 0 354.0634 ACID C13H14N4O6S NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1 609631 CHEMBL607280 0 292.31 -.34 112.6 6 1 0 3 N -.46 -.35 -3.85 0 19 .56 8 1 0 292.0729 ACID C10H16N2O6S CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 611128 CHEMBL1076051 0 267.32 2.4 40.54 2 1 0 4 N 2.51 2.51 2 20 .86 3 1 0 267.1259 NEUTRAL C17H17NO2 OCC[C@H]1[C@H](N(C1=O)c2ccccc2)c3ccccc3 611129 CHEMBL1076052 0 620.65 5.17 150.4 9 4 2 9 N 13.5 7.29 6.68 6.45 5 46 .13 11 4 2 620.2271 NEUTRAL C35H32N4O7 Oc1cc(O)c2C[C@H](OCc3cn(CC[C@H]4[C@H](N(C4=O)c5ccccc5)c6ccccc6)nn3)[C@H](Oc2c1)c7ccc(O)c(O)c7 611130 CHEMBL1076053 0 620.65 5.17 150.4 9 4 2 9 N 9.54 .61 4.13 4.12 5 46 .13 11 4 2 620.2271 NEUTRAL C35H32N4O7 Oc1cc(O)c2C[C@@H](OCc3cn(CC[C@H]4[C@H](N(C4=O)c5ccccc5)c6ccccc6)nn3)[C@H](Oc2c1)c7ccc(O)c(O)c7 611131 CHEMBL1076054 0 650.68 5.15 159.63 10 4 2 10 N 9.54 .61 4.27 4.26 5 48 .12 12 4 2 650.2377 NEUTRAL C36H34N4O8 COc1ccc(cc1)[C@@H]2[C@H](CCn3cc(CO[C@H]4Cc5c(O)cc(O)cc5O[C@@H]4c6ccc(O)c(O)c6)nn3)C(=O)N2c7ccccc7 611132 CHEMBL1076055 0 650.68 5.15 159.63 10 4 2 10 N 9.54 .61 4.27 4.26 5 48 .12 12 4 2 650.2377 NEUTRAL C36H34N4O8 COc1ccc(cc1)[C@@H]2[C@H](CCn3cc(CO[C@@H]4Cc5c(O)cc(O)cc5O[C@@H]4c6ccc(O)c(O)c6)nn3)C(=O)N2c7ccccc7 611133 CHEMBL1080539 0 297.35 2.38 49.77 3 1 0 5 N 2.65 2.65 2 22 .86 4 1 0 297.1365 NEUTRAL C18H19NO3 COc1ccc(cc1)[C@@H]2[C@H](CCO)C(=O)N2c3ccccc3 611134 CHEMBL1081202 0 292.34 3.7 70.06 3 0 0 5 N 3.56 3.56 2 22 .37 5 0 0 292.1324 NEUTRAL C17H16N4O [N-]=[N+]=NCC[C@H]1[C@H](N(C1=O)c2ccccc2)c3ccccc3 611243 CHEMBL1076121 0 322.36 3.68 79.29 4 0 0 6 N 3.69 3.69 2 24 .35 6 0 0 322.143 NEUTRAL C18H18N4O2 COc1ccc(cc1)[C@@H]2[C@H](CCN=[N+]=[N-])C(=O)N2c3ccccc3 614737 CHEMBL1086400 0 431.48 5.15 46.61 3 0 1 4 N 6.9 6.9 5 33 .23 4 0 1 431.1521 NEUTRAL C29H21NO3 CC(=O)O[C@@H]1[C@H](N(C1=O)c2cc3c4ccccc4ccc3c5ccccc25)c6ccccc6 614793 CHEMBL1086159 0 431.48 5.15 46.61 3 0 1 4 N 6.9 6.9 5 33 .23 4 0 1 431.1521 NEUTRAL C29H21NO3 CC(=O)O[C@H]1[C@@H](N(C1=O)c2cc3c4ccccc4ccc3c5ccccc25)c6ccccc6 616880 CHEMBL1079004 0 344.49 2.27 49.41 2 1 0 1 N 2.07 2.07 0 25 .74 4 1 0 344.2464 NEUTRAL C21H32N2O2 C[C@]12CCC(=O)N[C@@H]1CC[C@H]3[C@@H]4CC[C@H](N5CCC5=O)[C@@]4(C)CC[C@H]23 624269 CHEMBL1095283 Carfecillin | Carfecillin Sodium | Carbenicillin Phenyl | BRL-3475 | Carbenicillin Phenyl Sodium 0 454.5 2.53 138.31 7 2 0 7 N 2.44 2.85 -.87 2 32 .28 8 2 0 454.1199 ACID C23H22N2O6S CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(=O)O 624270 CHEMBL1095284 BL-S640 | Cefatrizine 0 462.5 -2.34 225.13 10 5 0 7 N 2.64 7.17 -1.07 -4.07 2 31 .22 11 6 2 462.078 ACID C18H18N6O5S2 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc(O)cc4 382945 CHEMBL227162 0 501.72 6.03 111.07 6 1 2 5 N 8.45 5.34 5.31 3 31 .15 8 1 1 499.9887 NEUTRAL C21H14BrClN4O4 Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(Br)cc3)N=Nc4cccc(c4)[N+](=O)[O-] 382946 CHEMBL441720 0 422.82 5.28 111.07 6 1 1 5 N 8.34 5.18 5.13 3 30 .2 8 1 1 422.0782 NEUTRAL C21H15ClN4O4 Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccccc3)N=Nc4ccc(cc4)[N+](=O)[O-] 382947 CHEMBL387523 0 440.81 5.48 111.07 6 1 1 5 N 8.34 5.29 5.24 3 31 .19 8 1 1 440.0688 NEUTRAL C21H14ClFN4O4 Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(F)cc3)N=Nc4ccc(cc4)[N+](=O)[O-] 382953 CHEMBL227176 0 457.27 5.94 111.07 6 1 1 5 N 8.34 5.23 5.19 3 31 .17 8 1 1 456.0392 NEUTRAL C21H14Cl2N4O4 Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(Cl)cc3)N=Nc4ccc(cc4)[N+](=O)[O-] 382957 CHEMBL388963 0 501.72 6.03 111.07 6 1 2 5 N 8.34 5.64 5.59 3 31 .15 8 1 1 499.9887 NEUTRAL C21H14BrClN4O4 Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(Br)cc3)N=Nc4ccc(cc4)[N+](=O)[O-] 385440 CHEMBL228367 0 409.43 3.93 60.77 3 2 0 6 N 9.72 6.2 6.2 3 30 .61 4 2 0 409.1489 NEUTRAL C24H21F2NO3 O[C@@H](CCN1[C@@H]([C@H](C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 385441 CHEMBL228421 0 409.43 3.93 60.77 3 2 0 6 N 9.72 6.2 6.2 3 30 .61 4 2 0 409.1489 NEUTRAL C24H21F2NO3 O[C@H](CCN1[C@@H]([C@H](C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 385442 CHEMBL375014 0 409.43 3.93 60.77 3 2 0 6 N 9.72 6.2 6.2 3 30 .61 4 2 0 409.1489 NEUTRAL C24H21F2NO3 O[C@@H](CCN1[C@H]([C@@H](C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 385443 CHEMBL228422 0 409.43 3.93 60.77 3 2 0 6 N 9.72 6.2 6.2 3 30 .61 4 2 0 409.1489 NEUTRAL C24H21F2NO3 O[C@H](CCN1[C@H]([C@@H](C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 386581 CHEMBL242468 0 476.57 -4.86 191.3 10 4 0 9 N 4.27 7.42 -.96 -3.7 0 31 .14 11 4 1 476.1399 ACID C18H28N4O7S2 CO\N=C(/CNS(=O)(=O)C)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 386587 CHEMBL389975 0 490.59 -4.51 191.3 10 4 0 10 N 4.27 7.46 -.45 -3.17 0 32 .13 11 4 1 490.1556 ACID C19H30N4O7S2 CCS(=O)(=O)NC\C(=N/OC)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 386595 CHEMBL388019 0 491.58 -5.47 203.33 10 5 0 10 N 4.27 7.56 -.97 -3.63 0 32 .11 12 5 1 491.1508 ACID C18H29N5O7S2 CNS(=O)(=O)NC\C(=N/OC)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 386600 CHEMBL244411 0 505.61 -5.12 203.33 10 5 1 11 N 4.27 7.54 -.47 -3.11 0 33 .1 12 5 1 505.1665 ACID C19H31N5O7S2 CCNS(=O)(=O)NC\C(=N/OC)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 386604 CHEMBL387616 0 505.61 -5.27 194.55 10 4 1 10 N 4.27 7.54 -.06 -2.7 0 33 .13 12 4 1 505.1665 ACID C19H31N5O7S2 CO\N=C(/CNS(=O)(=O)N(C)C)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 386607 CHEMBL438105 0 519.64 -4.6 203.33 10 5 1 12 N 4.27 7.52 .04 -2.64 0 34 .1 12 5 1 519.1821 ACID C20H33N5O7S2 CCCNS(=O)(=O)NC\C(=N/OC)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 386612 CHEMBL437922 0 440.51 -4.65 165.86 9 4 0 8 N 4.27 7.49 -.98 -3.63 0 30 .17 10 4 0 440.173 ACID C19H28N4O6S CO\N=C(/CNC(=O)C)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 386614 CHEMBL245056 0 398.48 -4.67 162.78 9 4 0 7 N 4.27 7.69 -.83 -3.45 0 27 .19 9 5 0 398.1624 ACID C17H26N4O5S CO\N=C(/CN)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 386617 CHEMBL243739 0 441.5 -4.86 191.88 9 5 0 8 N 4.27 7.63 -.7 -3.32 0 30 .14 11 6 2 441.1682 ACID C18H27N5O6S CO\N=C(/CNC(=O)N)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 390144 CHEMBL397431 0 460.57 -4.9 164.17 8 3 0 6 N 4.27 9.13 -1.7 -4.2 0 30 .33 10 3 0 460.145 ZWITTERION C18H28N4O6S2 C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCN(C)S4(=O)=O)C3 390146 CHEMBL244119 0 474.59 -4.55 164.17 8 3 0 7 N 4.27 9.13 -1.19 -3.69 0 31 .31 10 3 0 474.1607 ZWITTERION C19H30N4O6S2 CCN1CCN(C[C@@H]2C[C@@H](CN2)SC3=C(N4C([C@H]3C)C([C@@H](C)O)C4=O)C(=O)O)S1(=O)=O 390150 CHEMBL397672 0 474.59 -4.53 172.95 8 4 0 6 N 4.27 9.13 -1.08 -3.58 0 31 .28 10 4 0 474.1607 ZWITTERION C19H30N4O6S2 C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CC(C)(C)NS4(=O)=O)C3 390152 CHEMBL244310 0 446.54 -5.11 172.95 8 4 0 6 N 4.27 9.13 -1.99 -4.5 0 29 .29 10 4 0 446.1294 ZWITTERION C17H26N4O6S2 C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCNS4(=O)=O)C3 390153 CHEMBL395991 0 536.66 -3.32 164.17 8 3 1 8 N 4.27 9.13 0 -2.51 1 36 .29 10 3 0 536.1763 ZWITTERION C24H32N4O6S2 C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCN(Cc5ccccc5)S4(=O)=O)C3 390154 CHEMBL244497 0 447.53 -4.65 170.16 9 3 0 6 N 4.27 9.03 -2.78 -5.28 0 29 .34 10 3 0 447.1134 ZWITTERION C17H25N3O7S2 C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCOS4(=O)=O)C3 390155 CHEMBL244498 0 460.57 -5.05 172.95 8 4 0 6 N 4.27 9.13 -1.67 -4.17 0 30 .29 10 4 0 460.145 ZWITTERION C18H28N4O6S2 C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCCNS4(=O)=O)C3 390156 CHEMBL244499 0 474.59 -4.84 164.17 8 3 0 6 N 4.27 9.13 -1.37 -3.88 0 31 .32 10 3 0 474.1607 ZWITTERION C19H30N4O6S2 C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCCN(C)S4(=O)=O)C3 390883 CHEMBL396270 LY-307174 0 568.62 4.07 94.61 7 0 1 10 N 5.81 5.81 3 42 .27 9 0 0 568.221 NEUTRAL C33H32N2O7 CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)OCc6ccccc6 390885 CHEMBL396271 0 552.57 3.28 102.44 7 0 1 9 N 4.54 4.54 3 41 .23 9 0 0 552.1897 NEUTRAL C32H28N2O7 CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4C(=O)c5ccccc5C4=O)C2=O)C(=O)OCc6ccccc6 390888 CHEMBL241866 0 464.51 1.8 94.17 6 1 0 9 N 3.4 3.4 2 34 .45 8 1 0 464.1947 NEUTRAL C26H28N2O6 CC(=O)NC1[C@@H](\C=C\c2ccccc2)N(C(C(=O)OCc3ccccc3)C4(C)OCCO4)C1=O 390890 CHEMBL242082 0 541.59 3.37 106.2 6 2 1 10 N 10.42 .3 4.87 4.87 3 40 .3 9 2 0 541.2213 NEUTRAL C31H31N3O6 CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)C(NC(=O)Nc4ccccc4)C2=O)C(=O)OCc5ccccc5 390892 CHEMBL387815 0 422.47 1.77 91.09 6 1 0 8 N 7.18 4.05 3.84 2 31 .52 7 2 0 422.1842 NEUTRAL C24H26N2O5 CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)C(N)C2=O)C(=O)OCc4ccccc4 390895 CHEMBL242304 0 492.52 3.28 110.29 7 0 0 10 N 11.02 5.15 5.15 2 36 .22 9 0 0 492.1897 NEUTRAL C27H28N2O7 CC(C)(C)C(=O)C(N1[C@H](C=O)[C@H](N2[C@H](COC2=O)c3ccccc3)C1=O)C(=O)OCc4ccccc4 390896 CHEMBL389581 0 556.61 5.12 106.36 6 0 2 11 N 11.26 7.23 7.23 3 41 .18 9 0 1 556.221 NEUTRAL C32H32N2O7 CC(C)(C)C(=O)C(N1[C@H](\C=C\c2occc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)OCc5ccccc5 390897 CHEMBL389362 0 568.66 6.03 93.22 6 0 2 12 N 11.6 7.57 7.57 3 42 .15 8 0 1 568.2573 NEUTRAL C34H36N2O6 CC(C)(C)C(=O)C(N1[C@H](CCc2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)OCc5ccccc5 390899 CHEMBL389363 0 566.64 5.72 93.22 6 0 2 11 N 11.45 7.56 7.56 3 42 .17 8 0 1 566.2417 NEUTRAL C34H34N2O6 CC(C)(C)C(=O)C(N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)OCc5ccccc5 390900 CHEMBL245086 0 586.63 5.85 93.22 6 0 2 11 N 10.37 7.68 7.68 4 44 .1 8 0 1 586.2104 NEUTRAL C36H30N2O6 O=C(OCc1ccccc1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)c6ccccc6 390901 CHEMBL242516 0 482.53 4.24 76.15 5 0 0 9 N 5.13 5.13 3 36 .34 7 0 0 482.1842 NEUTRAL C29H26N2O5 O=C(CN1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)OCc5ccccc5 390902 CHEMBL397187 0 568.66 5.33 96.38 6 1 2 11 N 13.92 7.23 7.23 3 42 .25 8 1 1 568.2573 NEUTRAL C34H36N2O6 CC(C)(C)C(O)C(N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)OCc5ccccc5 390903 CHEMBL242517 0 538.63 5.96 76.15 5 0 2 11 N 6.85 6.85 3 40 .22 7 0 1 538.2468 NEUTRAL C33H34N2O5 CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)OCc5ccccc5 390905 CHEMBL242733 0 C31H38N2O7Si CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)OCC[Si](C)(C)C 390906 CHEMBL390224 0 478.49 2.27 105.61 7 1 0 7 N 3.55 4.48 .99 2 35 .61 9 1 0 478.174 ACID C26H26N2O7 CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)O 390907 CHEMBL397188 0 567.63 3.43 97.41 6 1 1 9 N 3.7 3.7 3 42 .4 9 1 0 567.2369 NEUTRAL C33H33N3O6 CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6ccccc6 390908 CHEMBL388253 0 626.83 5.93 73.39 5 0 2 11 N 9.53 6.56 4.45 2 46 .29 8 0 1 626.3832 BASE C38H50N4O4 CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)N5CCC(CCN6CCCCC6)CC5 390909 CHEMBL397189 0 598.77 4.96 73.39 5 0 1 9 N 9.24 6.76 5.26 2 44 .38 8 0 0 598.3519 BASE C36H46N4O4 CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)N5CCC(CC5)N6CCCCC6 390910 CHEMBL413711 0 537.65 5.31 78.95 4 1 2 10 N 4.42 4.42 3 40 .36 7 1 1 537.2628 NEUTRAL C33H35N3O4 CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)NCc5ccccc5 390911 CHEMBL389091 0 572.09 5.98 78.95 4 1 2 10 N 4.8 4.8 3 41 .3 7 1 1 571.2238 NEUTRAL C33H34ClN3O4 CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)NCc5ccccc5Cl 390912 CHEMBL242534 0 572.09 5.98 78.95 4 1 2 10 N 4.28 4.28 3 41 .3 7 1 1 571.2238 NEUTRAL C33H34ClN3O4 CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)NCc5cccc(Cl)c5 390913 CHEMBL244865 0 605.65 6.25 78.95 4 1 2 11 N 5.26 5.26 3 44 .26 7 1 1 605.2501 NEUTRAL C34H34F3N3O4 CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)NCc5cccc(c5)C(F)(F)F 390914 CHEMBL429281 0 572.09 5.98 78.95 4 1 2 10 N 5.01 5.01 3 41 .3 7 1 1 571.2238 NEUTRAL C33H34ClN3O4 CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)NCc5ccc(Cl)cc5 390915 CHEMBL241859 0 654.84 5.69 90.47 6 0 2 11 N 9.53 7.14 5.04 2 48 .23 9 0 1 654.3781 BASE C39H50N4O5 CC(C)(C)C(=O)[C@H](N1C(\C=C\c2ccccc2)[C@H](N3[C@@H](COC3=O)c4ccccc4)C1=O)C(=O)N5CCC(CCN6CCCCC6)CC5 390986 CHEMBL241826 0 771.87 6.15 102.49 6 1 2 13 N 9.63 9.53 6.17 4.06 3 56 .17 10 1 1 771.3608 BASE C43H48F3N5O5 FC(F)(F)c1cccc(CNC(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)N6CCC(CCN7CCCCC7)CC6)c1 390987 CHEMBL439398 0 743.81 5.18 102.49 6 1 2 11 N 10.07 6.37 4.82 3 54 .22 10 1 1 743.3295 BASE C41H44F3N5O5 FC(F)(F)c1cccc(CNC(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)N6CCC(CC6)N7CCCCC7)c1 390989 CHEMBL389139 0 766.83 4.98 122.04 6 2 1 12 N 8.09 5.91 4 56 .12 10 3 0 766.3216 NEUTRAL C43H43F3N5O5 NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C(N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)C(=O)NCc7cccc(c7)C(F)(F)F 390991 CHEMBL396756 0 703.75 4.84 102.49 6 1 1 11 N 9.67 7.63 5.16 5.01 3 51 .23 10 1 0 703.2982 NEUTRAL C38H40F3N5O5 CC(C)N1CCN(CC1)C(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F 390992 CHEMBL396757 0 743.81 5.97 102.49 6 1 2 11 N 9.67 7.38 6.27 6.21 3 54 .19 10 1 1 743.3295 NEUTRAL C41H44F3N5O5 FC(F)(F)c1cccc(CNC(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)N6CCN(CC6)C7CCCCC7)c1 390993 CHEMBL396758 0 703.75 4.33 125.27 6 2 1 12 N 9.28 10.56 5.04 2.09 3 51 .21 10 3 0 703.2982 BASE C38H40F3N5O5 NCCC1CCCCN1C(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F 390994 CHEMBL394829 0 780.85 5.02 122.04 6 2 2 13 N 13.59 6.06 4 57 .15 10 3 1 780.3373 NEUTRAL C44H45F3N5O5 NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C[C@H](N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)C(=O)NCc7cccc(c7)C(F)(F)F 390995 CHEMBL394830 0 757.84 5.22 102.5 6 1 2 12 N 13.96 7.52 5.83 5.75 3 55 .26 10 1 1 757.3451 NEUTRAL C42H46F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 390996 CHEMBL388258 0 766.83 4.95 122.04 6 2 1 13 N 13.59 4.01 4 56 .15 10 3 0 766.3216 NEUTRAL C43H43F3N5O5 N[C@H]1CC[N+](Cc2ccccc2)(C1)C(=O)C[C@H](N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)C(=O)NCc7cccc(c7)C(F)(F)F 390997 CHEMBL245072 0 779.85 5.79 102.5 6 1 2 13 N 13.8 7.52 5.66 5.58 4 57 .17 10 1 1 779.3295 NEUTRAL C44H44F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCCN(Cc3ccccc3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 390998 CHEMBL388259 0 785.89 6.18 102.5 6 1 2 14 N 7.52 5.34 5.26 3 57 .2 10 1 1 785.3764 NEUTRAL C44H50F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCC(CCN3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 390999 CHEMBL389828 0 744.8 3.92 105.74 7 1 1 12 N 13.18 9.58 8.17 5.73 3 54 .28 11 1 1 744.3247 BASE C40H43F3N6O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCN(CC2)N3CCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391000 CHEMBL244227 0 757.84 6 102.5 6 1 2 12 N 12.84 4.27 4.27 3 55 .23 10 1 1 757.3451 NEUTRAL C42H46F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391001 CHEMBL390686 0 743.81 5.55 102.5 6 1 2 12 N 9.04 -.27 -1.99 3 54 .25 10 1 1 743.3295 BASE C41H44F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCN(CC2)C3CCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391004 CHEMBL390687 0 772.85 4.75 105.74 7 1 1 14 N 9.71 4.04 4.03 3 56 .24 11 1 1 772.356 NEUTRAL C42H47F3N6O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCN(CCN3CCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391005 CHEMBL388701 0 779.85 6.05 102.5 6 1 2 14 N 2.88 5.17 4.46 1.47 4 57 .16 10 1 1 779.3295 ACID C44H44F3N5O5 FC(F)(F)c1cccc(CNC(=O)C[C@H](N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)N6CCN(CCc7ccccc7)CC6)c1 391007 CHEMBL388920 0 677.71 4.12 111.29 6 2 1 14 N -1.29 1.6 1.93 -1.23 3 49 .25 10 2 0 677.2825 ACID C36H38F3N5O5 CN(C)CCNC(=O)[C@H](CC(=O)NCc1cccc(c1)C(F)(F)F)N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O 391009 CHEMBL244228 0 691.74 4.18 111.29 6 2 1 15 N 9.4 3.82 2.08 3 50 .18 10 2 0 691.2982 BASE C37H40F3N5O5 CN(C)CCCNC(=O)[C@H](CC(=O)NCc1cccc(c1)C(F)(F)F)N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O 391011 CHEMBL389359 0 757.84 5.22 102.5 6 1 2 12 N .28 2.8 2.8 3 55 .26 10 1 1 757.3451 NEUTRAL C42H46F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391012 CHEMBL409370 0 771.87 5.79 102.5 6 1 2 13 N 12.54 2.19 2.19 3 56 .22 10 1 1 771.3608 NEUTRAL C43H48F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCC(CN3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391014 CHEMBL389360 0 780.85 5.02 122.04 6 2 2 13 N 5.89 4.14 4.13 4 57 .15 10 3 1 780.3373 NEUTRAL C44H45F3N5O5 NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C[C@@H](N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)C(=O)NCc7cccc(c7)C(F)(F)F 391015 CHEMBL409561 0 785.89 6.18 102.5 6 1 2 14 N 9.85 10.21 4.83 -.21 3 57 .2 10 1 1 785.3764 BASE C44H50F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCC(CCN3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391017 CHEMBL409562 0 744.8 3.92 105.74 7 1 1 12 N 9.85 10.21 4.96 -.08 3 54 .28 11 1 1 744.3247 BASE C40H43F3N6O5 FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCN(CC2)N3CCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391019 CHEMBL389361 0 766.83 4.95 122.04 6 2 1 13 N 13.59 4.01 4 56 .15 10 3 0 766.3216 NEUTRAL C43H43F3N5O5 N[C@H]1CC[N+](Cc2ccccc2)(C1)C(=O)C[C@@H](N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)C(=O)NCc7cccc(c7)C(F)(F)F 391021 CHEMBL411757 0 771.87 6.33 102.49 6 1 2 13 N 4.42 7.65 4.12 1.52 3 56 .2 10 1 1 771.3608 ACID C43H48F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391023 CHEMBL396954 0 785.89 6.66 102.49 6 1 2 14 N 7.2 5.85 5.78 3 57 .18 10 1 1 785.3764 NEUTRAL C44H50F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391025 CHEMBL427810 0 793.87 6.37 102.49 6 1 2 15 N 13.47 8.8 3 .82 4 58 .14 10 1 1 793.3451 BASE C45H46F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CCc3ccccc3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391027 CHEMBL411629 0 771.87 5.54 102.49 6 1 2 13 N 9.85 10.21 5.49 -.01 3 56 .23 10 1 1 771.3608 BASE C43H48F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391034 CHEMBL396955 0 731.8 5.34 102.49 6 1 2 14 N 9.85 10.21 3.71 -1.07 3 53 .23 10 1 1 731.3295 BASE C40H44F3N5O5 CCCN1CCN(CC1)C(=O)CC[C@H](N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F 391036 CHEMBL439462 0 785.89 6.12 102.49 6 1 2 14 N 9.63 5.11 2.86 3 57 .2 10 1 1 785.3764 BASE C44H50F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCC(CN3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391038 CHEMBL427816 0 731.8 5.36 111.29 6 2 2 15 N 9.86 10.21 4.32 -1.25 3 53 .2 10 2 1 731.3295 BASE C40H44F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)NCCN2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c1 391040 CHEMBL411960 0 799.92 6.5 102.49 6 1 2 15 N 9.86 10.21 5.56 -.01 3 58 .18 10 1 1 799.3921 BASE C45H52F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCC(CCN3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391042 CHEMBL397179 0 789.86 6.53 102.49 6 1 2 13 N 9.85 10.21 5.12 .12 3 57 .16 10 1 1 789.3513 BASE C43H47F4N5O5 Fc1c(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)cccc1C(F)(F)F 391043 CHEMBL411179 0 772.76 6.71 102.49 6 1 2 12 N 12.52 .16 3.45 3.45 3 54 .21 10 1 1 771.2954 NEUTRAL C42H47Cl2N5O5 Clc1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1Cl 391045 CHEMBL397185 0 789.86 6.53 102.49 6 1 2 13 N 9.25 7.8 -.74 -.96 3 57 .16 10 1 1 789.3513 NEUTRAL C43H47F4N5O5 Fc1ccc(cc1CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)C(F)(F)F 391046 CHEMBL394866 0 789.86 6.53 102.49 6 1 2 13 N 8.23 5.25 4.81 3 57 .16 10 1 1 789.3513 NEUTRAL C43H47F4N5O5 Fc1cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)cc(c1)C(F)(F)F 391047 CHEMBL446720 0 738.31 6.05 102.49 6 1 2 12 N 7.52 4.36 4.28 3 53 .23 10 1 1 737.3344 NEUTRAL C42H48ClN5O5 Clc1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391048 CHEMBL438319 0 739.85 5.79 102.49 6 1 2 12 N 13.32 13.52 1.98 -.09 3 54 .24 10 1 1 739.3545 BASE C42H47F2N5O5 Fc1cc(F)cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391049 CHEMBL394867 0 771.87 6.33 102.49 6 1 2 13 N 9.86 10.21 4.17 -1.06 3 56 .2 10 1 1 771.3608 BASE C43H48F3N5O5 FC(F)(F)c1ccccc1CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O 391050 CHEMBL245115 0 839.86 7.27 102.49 6 1 2 14 N 3.93 10.69 7.53 5.03 3 60 .14 10 1 1 839.3481 ZWITTERION C44H47F6N5O5 FC(F)(F)c1cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)cc(c1)C(F)(F)F 391051 CHEMBL394868 0 789.86 6.53 102.49 6 1 2 13 N 3.57 6.41 2.75 3 57 .16 10 1 1 789.3513 ACID C43H47F4N5O5 Fc1ccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)cc1C(F)(F)F 391052 CHEMBL241305 0 771.87 6.33 102.5 6 1 2 13 N 3.92 7.4 3.87 3 56 .2 10 1 1 771.3608 ACID C43H48F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391053 CHEMBL397186 0 745.83 5.8 102.5 6 1 2 15 N 9.85 10.21 6.88 1.27 3 54 .2 10 1 1 745.3451 BASE C41H46F3N5O5 CCCCN1CCN(CC1)C(=O)CC[C@@H](N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F 391054 CHEMBL244389 0 731.8 5.19 102.5 6 1 2 13 N 10.92 9.53 9.53 3 53 .24 10 1 1 731.3295 NEUTRAL C40H44F3N5O5 CC(C)N1CCN(CC1)C(=O)CC[C@@H](N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F 391055 CHEMBL242728 0 793.87 6.37 102.5 6 1 2 15 N 7.15 5.33 5.26 4 58 .14 10 1 1 793.3451 NEUTRAL C45H46F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCN(CCc3ccccc3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391056 CHEMBL242939 0 785.89 6.66 102.5 6 1 2 14 N 2.37 9.63 -.28 -3.78 3 57 .18 10 1 1 785.3764 ZWITTERION C44H50F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCN(CC3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391057 CHEMBL395579 0 771.87 5.54 102.49 6 1 2 13 N 9.3 5.44 3.87 3 56 .23 10 1 1 771.3608 BASE C43H48F3N5O5 FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1 391059 CHEMBL395817 0 703.87 4.65 102.49 6 1 1 11 N 9.27 3.72 2.18 3 52 .29 10 1 0 703.3734 BASE C42H49N5O5 C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7 391060 CHEMBL279328 0 771.87 5.42 93.71 6 0 2 12 N 9.26 7.11 5.58 3 56 .23 10 0 1 771.3608 BASE C43H48F3N5O5 CN(Cc1cccc(c1)C(F)(F)F)C(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O 391061 CHEMBL244243 0 771.87 5.59 102.49 6 1 2 12 N 13.9 9.27 4.35 2.81 3 56 .24 10 1 1 771.3608 BASE C43H48F3N5O5 C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7cccc(c7)C(F)(F)F 391068 CHEMBL395778 0 717.78 5.44 102.49 6 1 2 13 N 9.67 7.14 5.83 5.76 3 52 .19 10 1 1 717.3138 NEUTRAL C39H42F3N5O5 CCCCN1CCN(CC1)C(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F 391084 CHEMBL397025 0 775.83 5.42 102.49 6 1 2 12 N 13.61 9.27 4.5 2.96 3 56 .2 10 1 1 775.3357 BASE C42H45F4N5O5 Fc1c(CNC(=O)[C@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)cccc1C(F)(F)F 391085 CHEMBL397026 0 731.92 5.62 102.49 6 1 2 13 N 9.53 3.52 1.41 3 54 .23 10 1 1 731.4047 BASE C44H53N5O5 C[C@H](NC(=O)[C@H](CC(=O)N1CCC(CCN2CCCCC2)CC1)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7 391090 CHEMBL430386 0 771.87 5.59 102.49 6 1 2 12 N 13.9 9.27 4.35 2.81 3 56 .24 10 1 1 771.3608 BASE C43H48F3N5O5 C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7cccc(c7)C(F)(F)F 391096 CHEMBL395755 0 703.87 4.65 102.49 6 1 1 11 N 9.27 3.72 2.18 3 52 .29 10 1 0 703.3734 BASE C42H49N5O5 C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7 391097 CHEMBL241886 0 731.92 5.62 102.49 6 1 2 13 N 9.53 3.52 1.41 3 54 .23 10 1 1 731.4047 BASE C44H53N5O5 C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(CCN2CCCCC2)CC1)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7 393038 CHEMBL232873 0 293.34 1.94 81.14 5 0 0 6 N .64 .64 1 20 .26 5 0 0 293.0722 NEUTRAL C14H15NO4S COC1C(N(SC)C1=O)c2ccc(OC(=O)C=C)cc2 393039 CHEMBL393227 0 297.76 2.81 71.91 4 0 0 5 N 1.37 1.37 1 19 .36 4 0 0 297.0226 NEUTRAL C13H12ClNO3S CSN1C(C(OC(=O)C=C)C1=O)c2ccccc2Cl 393040 CHEMBL414562 0 441.88 2.72 124.51 8 0 0 13 N 1.76 1.76 1 29 .15 8 0 0 441.0649 NEUTRAL C19H20ClNO7S CSN1C(C(OC(=O)CCC(=O)OCCOC(=O)C=C)C1=O)c2ccccc2Cl 393041 CHEMBL234337 0 333.36 2.61 98.21 6 0 0 8 N .59 .59 1 23 .24 6 0 0 333.0671 NEUTRAL C16H15NO5S CSN1C(C(OC(=O)C=C)C1=O)c2ccc(OC(=O)C=C)cc2 395512 CHEMBL395232 0 257.74 2.14 54.84 3 0 0 3 Y 1.5 1.5 1 16 .62 3 0 0 257.0277 NEUTRAL C11H12ClNO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2ccccc2Cl 405374 CHEMBL240794 Benzyl-6-Triazolylpenicillanic Acid 0 358.41 2.05 113.62 6 1 0 4 N 2.41 5.77 2.04 2 25 .84 7 1 0 358.11 ACID C17H18N4O3S CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(Cc4ccccc4)nn3 405375 CHEMBL240795 0 404.44 1.98 132.08 8 1 0 5 N 2.41 5.78 2.05 2 28 .75 9 1 0 404.1154 ACID C18H20N4O5S COc1cccc(OC)c1c2cn(nn2)[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O 405376 CHEMBL393563 0 345.38 .86 126.51 7 1 0 3 N 2.41 2.43 4.88 1.15 2 24 .82 8 1 0 345.0896 ACID C15H15N5O3S CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccncc4 405377 CHEMBL240796 0 345.38 .86 126.51 7 1 0 3 N 2.41 2.76 5.02 1.29 2 24 .82 8 1 0 345.0896 ACID C15H15N5O3S CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4cccnc4 405378 CHEMBL241016 0 345.38 1.29 126.51 7 1 0 3 N 2.41 .49 5.11 1.38 2 24 .83 8 1 0 345.0896 ACID C15H15N5O3S CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccccn4 405379 CHEMBL393564 0 350.42 1.96 141.86 6 1 0 3 N 2.41 6.11 2.39 2 23 .84 7 1 0 350.0507 ACID C14H14N4O3S2 CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4cccs4 405380 CHEMBL391734 Phenyl-6-Triazolylpenicillanic Acid 0 344.39 2.01 113.62 6 1 0 3 N 2.41 6.31 2.58 2 24 .85 7 1 0 344.0943 ACID C16H16N4O3S CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccccc4 405381 CHEMBL239951 0 374.41 1.39 133.85 7 2 0 4 N 2.41 4.7 .98 2 26 .77 8 2 0 374.1049 ACID C17H18N4O4S CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)C(O)c4ccccc4 405383 CHEMBL239952 0 420.48 3.53 113.62 6 1 0 4 N 2.41 7.72 3.99 3 30 .65 7 1 0 420.1256 ACID C22H20N4O3S CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccc(cc4)c5ccccc5 405384 CHEMBL391736 0 420.48 3.53 113.62 6 1 0 4 N 2.41 7.84 4.12 3 30 .65 7 1 0 420.1256 ACID C22H20N4O3S CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4cccc(c4)c5ccccc5 405386 CHEMBL240594 0 410.45 2.7 122.85 7 1 0 4 N 2.39 6.36 2.64 3 29 .66 8 1 0 410.1049 ACID C20H18N4O4S COc1ccc2cc(ccc2c1)c3cn(nn3)[C@H]4[C@H]5SC(C)[C@@H](N5C4=O)C(=O)O 405387 CHEMBL240595 0 421.47 2.38 126.51 7 1 0 4 N 2.41 4.84 6.29 2.58 3 30 .64 8 1 0 421.1209 ACID C21H19N5O3S CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccc(cc4)c5ccncc5 406130 CHEMBL241602 0 657.72 -3.95 274.61 13 4 2 13 N 2.37 10.24 -4.1 -3.53 3 45 .05 16 5 1 657.1788 ZWITTERION C27H31N9O7S2 CNCCCn1cnc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5csc(N)n5)C4=O)C(=O)[O-] 406132 CHEMBL393080 0 656.73 -2.94 261.71 12 4 2 13 N 2.46 9.76 -2.65 -2.08 3 45 .05 15 5 1 656.1835 ZWITTERION C28H32N8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5csc(N)n5)C4=O)C(=O)[O-] 406133 CHEMBL391803 0 691.18 -2.48 261.71 12 4 2 13 N 2.46 9.76 -2.19 -1.68 3 46 .05 15 5 1 690.1446 ZWITTERION C28H31ClN8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 406134 CHEMBL238836 0 599.69 -.62 237.31 11 3 2 12 N 2.46 9.76 -2.64 -2.64 3 41 .08 14 4 1 599.1733 ZWITTERION C25H29N9O5S2 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCCNC)\c5nsc(N)n5 406138 CHEMBL238618 0 663.12 -3.28 261.72 12 4 2 13 N 2.46 9.76 -2.96 -2.45 3 44 .05 15 5 1 662.1133 ZWITTERION C26H27ClN8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OCC(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 406140 CHEMBL392009 0 677.15 -2.79 261.71 12 4 2 13 N 2.46 9.76 -2.6 -2.08 3 45 .05 15 5 1 676.1289 ZWITTERION C27H29ClN8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 406171 CHEMBL392415 0 677.15 -2.79 261.71 12 4 2 13 N 2.46 9.76 -2.6 -2.08 3 45 .05 15 5 1 676.1289 ZWITTERION C27H29ClN8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 406173 CHEMBL392620 0 691.18 -2.27 261.71 12 4 2 14 N 2.46 9.76 -2.09 -1.57 3 46 .05 15 5 1 690.1446 ZWITTERION C28H31ClN8O7S2 CC[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCCNC)\c5nc(N)sc5Cl)C(=O)O 406175 CHEMBL240709 0 705.2 -1.95 261.71 12 4 2 14 N 2.46 9.76 -1.74 -1.22 3 47 .05 15 5 1 704.1602 ZWITTERION C29H33ClN8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C(C)C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 406177 CHEMBL240710 0 693.15 -3.68 281.95 13 5 2 14 N 2.41 9.76 -3.23 -2.73 3 46 .04 16 6 2 692.1238 ZWITTERION C27H29ClN8O8S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](CO)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 406179 CHEMBL395378 0 689.16 -2.72 261.71 12 4 2 13 N 2.46 9.76 -3.35 -2.84 3 46 .05 15 5 1 688.1289 ZWITTERION C28H29ClN8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC5(CC5)C(=O)O)\c6nc(N)sc6Cl)C4=O)C(=O)[O-] 406181 CHEMBL395379 0 703.19 -2.26 261.71 12 4 2 13 N 2.46 9.76 -2.82 -2.31 3 47 .05 15 5 1 702.1446 ZWITTERION C29H31ClN8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC5(CCC5)C(=O)O)\c6nc(N)sc6Cl)C4=O)C(=O)[O-] 406182 CHEMBL240711 0 675.14 -2.82 261.71 12 4 2 13 N 2.45 9.76 -4.68 -4.26 3 45 .03 15 5 1 674.1133 ZWITTERION C27H27ClN8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC(=C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 406187 CHEMBL238784 0 642.71 -3.25 261.71 12 4 2 13 N 2.46 9.76 -3.06 -2.49 3 44 .05 15 5 1 642.1679 ZWITTERION C27H30N8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5csc(N)n5)C4=O)C(=O)[O-] 406188 CHEMBL239223 0 660.7 -3.08 261.71 12 4 2 13 N 2.46 9.76 -3.14 -2.6 3 45 .05 15 5 1 660.1585 ZWITTERION C27H29FN8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5F)C4=O)C(=O)[O-] 406190 CHEMBL239224 0 721.6 -2.69 261.71 12 4 2 13 N 2.46 9.76 -2.51 -1.96 3 45 .05 15 5 1 720.0784 ZWITTERION C27H29BrN8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Br)C4=O)C(=O)[O-] 406191 CHEMBL439221 0 656.73 -3.11 261.71 12 4 2 13 N 2.46 9.76 -3.1 -2.53 3 45 .05 15 5 1 656.1835 ZWITTERION C28H32N8O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5C)C4=O)C(=O)[O-] 406192 CHEMBL396672 0 643.69 -3.71 274.61 13 4 2 13 N 2.46 9.76 -3.27 -2.73 3 44 .05 16 5 1 643.1631 ZWITTERION C26H29N9O7S2 CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nsc(N)n5)C4=O)C(=O)[O-] 406625 CHEMBL429094 0 627.34 5.84 106.13 5 1 2 6 N 1.35 5.43 5.43 4 38 .21 7 1 1 624.9742 NEUTRAL C27H18BrCl2N5O2S ClC1C(N(NCC2=Nc3ccc(Br)cc3C(=O)N2c4nc(cs4)c5ccc(Cl)cc5)C1=O)c6ccccc6 406628 CHEMBL394180 0 661.78 6.51 106.13 5 1 2 6 N 1.35 5.84 5.84 4 39 .19 7 1 1 658.9352 NEUTRAL C27H17BrCl3N5O2S ClC1C(N(NCC2=Nc3ccc(Br)cc3C(=O)N2c4nc(cs4)c5ccc(Cl)cc5)C1=O)c6ccccc6Cl 406630 CHEMBL391728 0 661.78 6.51 106.13 5 1 2 6 N 1.35 6.19 6.19 4 39 .19 7 1 1 658.9352 NEUTRAL C27H17BrCl3N5O2S ClC1C(N(NCC2=Nc3ccc(Br)cc3C(=O)N2c4nc(cs4)c5ccc(Cl)cc5)C1=O)c6ccc(Cl)cc6 406632 CHEMBL240301 0 657.37 5.82 115.36 6 1 2 7 N 1.35 5.87 5.87 4 40 .2 8 1 1 654.9847 NEUTRAL C28H20BrCl2N5O3S COc1ccccc1C2C(Cl)C(=O)N2NCC3=Nc4ccc(Br)cc4C(=O)N3c5nc(cs5)c6ccc(Cl)cc6 406634 CHEMBL240302 0 657.37 5.82 115.36 6 1 2 7 N 1.35 5.56 5.56 4 40 .2 8 1 1 654.9847 NEUTRAL C28H20BrCl2N5O3S COc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccc(Br)cc4C(=O)N3c5nc(cs5)c6ccc(Cl)cc6 406638 CHEMBL397079 0 670.41 6 109.37 6 1 2 7 N 4.86 6.07 6.07 4 41 .19 8 1 1 668.0164 NEUTRAL C29H23BrCl2N6O2S CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccc(Br)cc4C(=O)N3c5nc(cs5)c6ccc(Cl)cc6 406641 CHEMBL240514 0 643.34 5.6 126.36 6 2 2 6 N 9.72 1.35 4.83 4.83 4 39 .21 8 2 1 640.9691 NEUTRAL C27H18BrCl2N5O3S Oc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccc(Br)cc4C(=O)N3c5nc(cs5)c6ccc(Cl)cc6 406644 CHEMBL240515 0 641.37 6.33 106.13 5 1 2 6 N 1.35 5.86 5.86 4 39 .2 7 1 1 638.9898 NEUTRAL C28H20BrCl2N5O2S Cc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccc(Br)cc4C(=O)N3c5nc(cs5)c6ccc(Cl)cc6 419662 CHEMBL252979 0 505.58 3.58 127.81 8 1 1 13 N -.58 1.77 -1.73 2 35 .25 9 1 0 505.177 ACID C25H31NO8S CCOc1ccc(CC(=O)OC[C@@H]2[C@H](CC)C(=O)N2Cc3ccc(cc3)S(=O)(=O)O)cc1OCC 429387 CHEMBL259562 0 449.54 5.36 82.91 4 1 1 8 N 9.72 5.38 5.38 3 32 .47 4 1 1 449.1461 NEUTRAL C26H24FNO3S CC(=O)SC(CCc1ccccc1)[C@@H]2[C@H](N(C2=O)c3ccc(F)cc3)c4ccc(O)cc4 429436 CHEMBL409927 0 409.43 4.63 60.77 3 2 0 6 N 9.72 3.96 3.96 3 30 .58 4 2 0 409.1489 NEUTRAL C24H21F2NO3 OC(CC[C@H]1[C@@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 429439 CHEMBL410337 0 421.51 4.09 72.06 4 0 0 7 N 4.08 4.08 3 30 .54 5 0 0 421.1348 NEUTRAL C24H23NO4S COc1ccc(cc1)C2C(CCS(=O)(=O)c3ccccc3)C(=O)N2c4ccccc4 429586 CHEMBL261595 0 372.46 4.4 42.43 3 0 0 7 N 5.5 4.69 4.68 3 28 .58 4 0 0 372.1838 NEUTRAL C24H24N2O2 COc1ccc(cc1)[C@@H]2[C@@H](CCCc3cccnc3)C(=O)N2c4ccccc4 429626 CHEMBL259646 0 383.44 4.81 42.68 2 0 0 5 N 5.65 5.65 4 29 .46 4 0 0 383.1521 NEUTRAL C25H21NO3 COc1ccc(cc1)[C@@H]2[C@@H](Cc3oc4ccccc4c3)C(=O)N2c5ccccc5 430457 CHEMBL410081 0 435.43 -1.04 238.2 11 4 1 7 N -.24 1.34 .49 -4.32 1 28 .17 13 5 1 435.0519 ACID C13H17N5O8S2 C[C@H]1[C@H](NC(=O)\C(=N\OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O 430458 CHEMBL258646 0 325.43 1.19 98.51 6 1 0 3 N 9.04 2.33 -.2 0 22 .48 6 1 0 325.146 BASE C15H23N3O3S CC1(C)S[C@@H]2[C@H](\N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O 430506 CHEMBL1537 Azlocillin | Azlin | Azlocillin Sodium 4 461.49 0 173.44 7 4 0 5 N 2.44 .83 -2.9 1 32 .45 11 4 1 461.1369 ACID C20H23N5O6S CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2[C@H]1C(=O)O 430642 CHEMBL1541 Suprax | CL-284635 | FR-17027 | Cefixime | Cefspan | Oroken | FK-027 4 453.45 -.65 238.05 11 4 1 8 N 2.8 1.42 -.1 -4.89 1 30 .22 12 5 1 453.0413 ACID C16H15N5O7S2 Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 431403 CHEMBL259583 0 607.66 -.81 288.6 13 4 2 11 N 2.71 -3.51 -3.96 2 41 .11 16 6 2 607.1631 ACID C23H29N9O7S2 CCCc1c[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-])n(C)c1N 431441 CHEMBL260297 0 650.73 -3.89 314.62 14 5 2 14 N 2.71 10.51 -4.18 -3.63 2 44 .04 17 8 2 650.2053 ZWITTERION C25H34N10O7S2 Cn1c(N)c(CCCCCN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-] 431478 CHEMBL261431 0 636.7 -4.35 314.62 14 5 2 13 N 2.71 10.27 -4.77 -4.23 2 43 .05 17 8 2 636.1897 ZWITTERION C24H32N10O7S2 Cn1c(N)c(CCCCN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-] 431510 CHEMBL405325 0 594.62 -5.58 314.62 14 5 2 10 N 2.71 7.27 -5.7 -5.47 2 40 .07 17 8 2 594.1427 ACID C21H26N10O7S2 Cn1c(N)c(CN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-] 431550 CHEMBL261142 0 580.6 -2.95 314.62 14 5 2 9 N 2.71 -5.66 -6.12 2 39 .09 17 8 2 580.1271 ACID C20H24N10O7S2 Cn1c(N)c(N)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-] 431805 CHEMBL260800 0 412.44 3.52 75.71 4 1 0 4 N 11.55 2.67 2.67 2 31 .47 6 1 0 412.1423 NEUTRAL C25H20N2O4 CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCc3cccc4ccccc34)C2=O 431831 CHEMBL258487 0 728.18 -1.59 330.26 13 5 2 13 N 2.46 -3.75 -4.22 3 47 .06 18 7 2 727.0704 ACID C25H26ClN9O9S3 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCNS(=O)(=O)N)\c5nc(N)sc5Cl)C(=O)O 431843 CHEMBL259196 0 433.46 1.92 104.81 5 2 0 7 N 11.75 .83 .83 1 32 .39 8 2 0 433.1638 NEUTRAL C24H23N3O5 CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCCC(=O)NCc3ccccc3)C2=O 431871 CHEMBL264149 0 692.12 -.77 304.81 12 5 2 12 N 2.46 -3.37 -3.83 3 46 .07 17 7 2 691.1034 ACID C26H26ClN9O8S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCNC(=O)N)\c5nc(N)sc5Cl)C(=O)O 431913 CHEMBL258862 0 707.13 .08 288.02 13 4 2 13 N 2.46 -2.77 -3.23 3 47 .08 17 5 1 706.1031 ACID C27H27ClN8O9S2 COC(=O)NCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 431920 CHEMBL261840 0 398.41 3.51 75.71 4 1 0 3 N 12.89 2.48 2.48 2 30 .49 6 1 0 398.1267 NEUTRAL C24H18N2O4 CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)Nc3ccc4ccccc4c3)C2=O 431937 CHEMBL259078 0 691.14 -.56 278.79 12 4 2 12 N 2.46 -3.21 -3.67 3 46 .08 16 5 1 690.1082 ACID C27H27ClN8O8S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCNC(=O)C)\c5nc(N)sc5Cl)C(=O)O 431938 CHEMBL259512 0 705.16 -4.1 300.62 14 5 2 10 N 2.35 9.72 -3.99 -3.47 3 47 .06 17 7 2 704.1351 ZWITTERION C27H29ClN10O7S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3nc(N)n4C5CCNCC5)\c6nc(N)sc6Cl)C(=O)O 431952 CHEMBL259059 0 398.41 3.51 75.71 4 1 0 3 N 12.89 2.48 2.48 2 30 .49 6 1 0 398.1267 NEUTRAL C24H18N2O4 CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)Nc3cccc4ccccc34)C2=O 431975 CHEMBL390875 0 709.15 -4.61 320.85 15 6 3 14 N 2.36 8.4 -5.06 -3.54 3 47 .03 18 8 2 708.13 ACID C26H29ClN10O8S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3nc(N)n4CCNCCO)\c5nc(N)sc5Cl)C(=O)O 431976 CHEMBL408277 0 691.14 -4.16 300.62 14 5 2 10 N 2.35 9.31 -4.24 -3.72 3 46 .06 17 7 2 690.1194 ZWITTERION C26H27ClN10O7S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3nc(N)n4[C@H]5CCNC5)\c6nc(N)sc6Cl)C(=O)O 431986 CHEMBL408446 0 412.44 3.52 75.71 4 1 0 4 N 11.55 2.67 2.67 2 31 .47 6 1 0 412.1423 NEUTRAL C25H20N2O4 CC(=O)O[C@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCc3cccc4ccccc34)C2=O 431990 CHEMBL405882 0 362.38 2.61 75.71 4 1 0 4 N 12.34 1.48 1.48 1 27 .51 6 1 0 362.1267 NEUTRAL C21H18N2O4 CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCc3ccccc3)C2=O 432013 CHEMBL259908 0 693.15 -3.84 314.61 14 5 2 12 N 2.36 9.91 -4.13 -3.6 3 46 .05 17 8 2 692.1351 ZWITTERION C26H29ClN10O7S2 C[C@H](N)CCn1c(N)nc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 432030 CHEMBL259122 0 329.35 2.6 72.91 5 0 0 4 N 1.47 1.47 0 24 .45 6 0 0 329.1263 NEUTRAL C18H19NO5 CC(=O)O[C@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)OC(C)(C)C)C2=O 432032 CHEMBL259332 0 329.35 2.6 72.91 5 0 0 4 N 1.47 1.47 0 24 .45 6 0 0 329.1263 NEUTRAL C18H19NO5 CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)OC(C)(C)C)C2=O 432048 CHEMBL260985 0 637.09 -3.99 268.82 13 5 2 11 N 2.4 9.83 -3.68 -3.16 2 42 .07 15 6 2 636.0976 ZWITTERION C24H25ClN8O7S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(NC4CNC4)cc3)\c5nc(N)sc5Cl)C(=O)O 432052 CHEMBL259481 0 693.11 -.13 302.01 13 4 2 13 N 2.46 -3.02 -3.49 3 46 .08 17 6 2 692.0874 ACID C26H25ClN8O9S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCOC(=O)N)\c5nc(N)sc5Cl)C(=O)O 432060 CHEMBL261890 0 469.53 5.67 72.91 5 0 1 7 N 4.79 4.79 2 35 .3 6 0 1 469.1889 NEUTRAL C29H27NO5 CC(C)(C)OC(=O)N1[C@@H]2[C@H](OC(=O)CCc3ccc4ccccc4c3)C#C\C=C/C#CC[C@H]2C1=O 432062 CHEMBL258663 0 469.53 5.67 72.91 5 0 1 7 N 4.79 4.79 2 35 .3 6 0 1 469.1889 NEUTRAL C29H27NO5 CC(C)(C)OC(=O)N1[C@@H]2[C@H](OC(=O)CCc3cccc4ccccc34)C#C\C=C/C#CC[C@H]2C1=O 432086 CHEMBL259485 0 639.1 -3.84 268.82 13 5 2 13 N 2.43 9.67 -3.28 -2.75 2 42 .05 15 6 2 638.1133 ZWITTERION C24H27ClN8O7S2 CNCCNc1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c4nc(N)sc4Cl)C3=O)C(=O)[O-])cc1 432088 CHEMBL259691 0 638.12 -2.94 256.78 12 4 2 13 N 2.42 10.22 -2.62 -2.09 2 42 .06 14 5 1 637.118 ZWITTERION C25H28ClN7O7S2 CNCCCc1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c4nc(N)sc4Cl)C3=O)C(=O)[O-])cc1 432090 CHEMBL259692 0 663.08 -.9 292.78 12 4 2 11 N 2.45 -3.11 -3.57 3 44 .08 16 6 2 662.0769 ACID C25H23ClN8O8S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CC(=O)N)\c5nc(N)sc5Cl)C(=O)O 432094 CHEMBL259693 0 539.62 4.13 96.02 5 1 1 10 N 12.34 3.2 3.2 2 40 .21 8 1 0 539.242 NEUTRAL C32H33N3O5 CN(CCCCCNC(=O)N1[C@@H]2[C@H](OC(=O)C)C#C\C=C/C#CC[C@H]2C1=O)C(=O)Cc3cccc4ccccc34 432097 CHEMBL410422 0 455.5 5.21 72.91 5 0 1 6 N 4.22 4.22 2 34 .34 6 0 1 455.1733 NEUTRAL C28H25NO5 CC(C)(C)OC(=O)N1[C@@H]2[C@H](OC(=O)Cc3cccc4ccccc34)C#C\C=C/C#CC[C@H]2C1=O 432121 CHEMBL266173 0 650.08 -.29 269.92 12 4 2 11 N 2.46 -3.1 -3.57 3 43 .09 15 5 1 649.0816 ACID C25H24ClN7O8S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCO)\c5nc(N)sc5Cl)C(=O)O 432122 CHEMBL415561 0 664.07 -.27 286.99 13 4 2 11 N 2.2 -3.02 -4.48 3 44 .09 16 5 1 663.0609 ACID C25H22ClN7O9S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CC(=O)O)\c5nc(N)sc5Cl)C(=O)O 432123 CHEMBL437812 0 679.13 -4.13 300.62 14 5 2 12 N 2.38 9.44 -3.85 -3.33 3 45 .05 17 7 2 678.1194 ZWITTERION C25H27ClN10O7S2 CNCCn1c(N)nc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-])ccc12 432130 CHEMBL410647 0 426.46 3.84 75.71 4 1 0 5 N 11.89 3.12 3.12 2 32 .45 6 1 0 426.158 NEUTRAL C26H22N2O4 CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCCc3cccc4ccccc34)C2=O 432131 CHEMBL259543 0 426.46 3.84 75.71 4 1 0 5 N 12.07 3.12 3.12 2 32 .45 6 1 0 426.158 NEUTRAL C26H22N2O4 CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCCc3ccc4ccccc4c3)C2=O 432152 CHEMBL408531 0 663.12 -2.86 261.72 12 4 2 12 N 2.45 8.2 -2.65 -2.18 3 44 .07 15 5 1 662.1133 ACID C26H27ClN8O7S2 CNCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 432154 CHEMBL408532 0 692.17 -3.42 287.73 13 5 2 13 N 2.45 9.73 -3.37 -2.84 3 46 .04 16 7 2 691.1398 ZWITTERION C27H30ClN9O7S2 CNCCCn1c(N)cc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 432155 CHEMBL408533 0 693.15 -4.01 300.62 14 5 2 13 N 2.36 10.21 -4.22 -3.7 3 46 .04 17 7 2 692.1351 ZWITTERION C26H29ClN10O7S2 CNCCCn1c(N)nc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 432162 CHEMBL259020 0 657.72 2.27 164.08 7 3 1 12 N 12.34 .76 1.87 1.87 2 48 .14 14 3 1 657.2911 NEUTRAL C34H39N7O7 CN(CCCCCNC(=O)N1[C@@H]2[C@H](OC(=O)C)C#C\C=C/C#CC[C@H]2C1=O)C(=O)c3cc(NC(=O)c4cc(NC(=O)C)cn4C)cn3C 432184 CHEMBL258953 0 620.06 .25 249.69 11 3 2 9 N 2.46 -2.66 -3.16 3 41 .13 14 4 1 619.0711 ACID C24H22ClN7O7S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4C)\c5nc(N)sc5Cl)C(=O)O 432185 CHEMBL259368 0 663.12 -3.15 261.71 12 4 2 12 N 2.45 8.23 -2.15 -1.67 3 44 .07 15 5 1 662.1133 ACID C26H27ClN8O7S2 CNCCn1ccc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-])ccc12 432221 CHEMBL259307 0 606.03 .04 260.55 11 4 2 9 N 2.46 -2.55 -3.02 3 40 .11 14 5 1 605.0554 ACID C23H20ClN7O7S2 C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4[nH]ccc34)\c5nc(N)sc5Cl)C(=O)O 432222 CHEMBL259530 0 665.1 -3.77 287.49 14 4 2 12 N 2.3 8.87 -4.24 -3.73 3 44 .06 17 5 1 664.1038 ZWITTERION C24H25ClN10O7S2 CNCCn1nnc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 432230 CHEMBL250208 0 760.75 1.76 206.12 12 3 2 11 N 11.2 4.45 -.33 -.33 2 56 .08 16 3 1 760.2493 NEUTRAL C40H36N6O10 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\OCCNC(=O)CCNC(=O)N5[C@@H]6[C@H](OC(=O)C)C#C\C=C/C#CC[C@H]6C5=O)c7ccccc7nc34)C2=O 432255 CHEMBL258990 0 664.11 -3.51 274.6 13 4 2 12 N 2.39 9.21 -3.41 -2.89 3 44 .06 16 5 1 663.1085 ZWITTERION C25H26ClN9O7S2 CNCCn1ncc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-] 432266 CHEMBL260892 0 643.69 2.08 172.86 7 4 1 12 N 11.73 1.89 .57 .57 2 47 .12 14 4 1 643.2754 NEUTRAL C33H37N7O7 CCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNC(=O)N3[C@@H]4[C@H](OC(=O)C)C#C\C=C/C#CC[C@H]4C3=O)n(C)c2)n(C)c1 432306 CHEMBL259568 0 412.44 3.52 75.71 4 1 0 4 N 11.6 2.67 2.67 2 31 .47 6 1 0 412.1423 NEUTRAL C25H20N2O4 CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCc3ccc4ccccc4c3)C2=O 432370 CHEMBL439073 0 215.25 1.86 29.54 2 0 0 1 Y 1.26 1.26 0 16 .49 3 0 0 215.0946 C13H13NO2 CON1[C@@H]2C(C)C#C\C=C/C#CC[C@H]2C1=O 434759 CHEMBL272774 0 512.55 4.64 102.1 6 1 1 10 N 3.11 1.35 4.57 .89 4 38 .31 8 1 0 512.1947 ACID C30H28N2O6 COc1ccc(cc1)N2[C@H]([C@@H](Cc3ccc(OCCc4nc(oc4C)c5ccccc5)cc3)C2=O)C(=O)O 434760 CHEMBL411118 0 512.55 4.64 102.1 6 1 1 10 N 3.11 1.35 4.57 .89 4 38 .31 8 1 0 512.1947 ACID C30H28N2O6 COc1ccc(cc1)N2[C@@H]([C@H](Cc3ccc(OCCc4nc(oc4C)c5ccccc5)cc3)C2=O)C(=O)O 434806 CHEMBL257891 0 512.55 4.64 102.1 6 1 1 10 N 3.1 1.36 4.73 1.05 4 38 .31 8 1 0 512.1947 ACID C30H28N2O6 COc1ccc(cc1)N2[C@H]([C@@H](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(=O)O 434808 CHEMBL257517 0 568.66 6.04 102.1 6 1 2 11 N 3.39 1.97 7.18 3.54 4 42 .22 8 1 1 568.2573 ACID C34H36N2O6 COc1ccc(cc1)c2oc(C)c(CCOc3cccc(C[C@H]4[C@H](N(C4=O)c5ccc(cc5)C(C)(C)C)C(=O)O)c3)n2 434848 CHEMBL429734 0 573.08 6.72 92.87 5 1 2 10 N 3.39 .75 7.77 4.13 4 41 .21 7 1 1 572.2078 ACID C33H33ClN2O5 Cc1oc(nc1CCOc2cccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5cccc(Cl)c5 434901 CHEMBL271240 0 512.55 4.64 102.1 6 1 1 10 N 3.1 1.36 4.73 1.05 4 38 .31 8 1 0 512.1947 ACID C30H28N2O6 COc1ccc(cc1)N2[C@@H]([C@H](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(=O)O 435236 CHEMBL404451 0 538.63 6.06 92.87 5 1 2 10 N 3.41 1.35 7.02 3.39 4 40 .25 7 1 1 538.2468 ACID C33H34N2O5 Cc1oc(nc1CCOc2ccc(C[C@@H]3[C@@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)cc2)c5ccccc5 435237 CHEMBL404646 0 568.66 6.04 102.1 6 1 2 11 N 3.39 1.09 7.18 3.54 4 42 .22 8 1 1 568.2573 ACID C34H36N2O6 COc1cccc(c1)c2oc(C)c(CCOc3cccc(C[C@H]4[C@H](N(C4=O)c5ccc(cc5)C(C)(C)C)C(=O)O)c3)n2 435241 CHEMBL256468 0 538.63 6.06 92.87 5 1 2 10 N 3.41 1.35 7.02 3.39 4 40 .25 7 1 1 538.2468 ACID C33H34N2O5 Cc1oc(nc1CCOc2ccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)cc2)c5ccccc5 435278 CHEMBL272962 0 513.54 4.03 114.99 7 1 1 10 N 2.58 1.36 3.33 -.36 4 38 .32 9 1 0 513.19 ACID C29H27N3O6 COc1ccc(cn1)N2C(C(Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(=O)O 435279 CHEMBL272963 0 538.63 6.06 92.87 5 1 2 10 N 3.39 1.36 7.18 3.55 4 40 .25 7 1 1 538.2468 ACID C33H34N2O5 Cc1oc(nc1CCOc2cccc(C[C@@H]3[C@@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5ccccc5 435317 CHEMBL255388 0 516.97 5.32 92.87 5 1 2 9 N 2.93 1.36 4.92 1.24 4 37 .3 7 1 1 516.1452 ACID C29H25ClN2O5 Cc1oc(nc1CCOc2cccc(CC3C(N(C3=O)c4ccc(Cl)cc4)C(=O)O)c2)c5ccccc5 435319 CHEMBL255389 0 538.63 6.06 92.87 5 1 2 10 N 3.39 1.36 7.18 3.55 4 40 .25 7 1 1 538.2468 ACID C33H34N2O5 Cc1oc(nc1CCOc2cccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5ccccc5 435365 CHEMBL271739 0 500.52 4.86 92.87 5 1 1 9 N 2.87 1.36 4.97 1.27 4 37 .33 7 1 0 500.1748 ACID C29H25FN2O5 Cc1oc(nc1CCOc2cccc(CC3C(N(C3=O)c4ccc(F)cc4)C(=O)O)c2)c5ccccc5 435412 CHEMBL403847 0 512.55 4.64 102.1 6 1 1 10 N 3.1 1.36 4.73 1.05 4 38 .31 8 1 0 512.1947 ACID C30H28N2O6 COc1ccc(cc1)N2C(C(Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(=O)O 435455 CHEMBL272336 0 573.08 6.72 92.87 5 1 2 10 N 3.39 .61 8.03 4.39 4 41 .21 7 1 1 572.2078 ACID C33H33ClN2O5 Cc1oc(nc1CCOc2cccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5ccc(Cl)cc5 435482 CHEMBL256232 0 438.64 5.97 84.5 4 2 1 21 N 5.08 5.08 0 31 .1 6 2 1 438.3458 NEUTRAL C25H46N2O4 CCCCCCCCCCC[C@H](C[C@H]1NC(=O)[C@@H]1CCCCCC)OC(=O)CNC=O 435484 CHEMBL403915 0 438.64 5.97 84.5 4 2 1 21 N 5.08 5.08 0 31 .1 6 2 1 438.3458 NEUTRAL C25H46N2O4 CCCCCCCCCCC[C@@H](C[C@@H]1NC(=O)[C@H]1CCCCCC)OC(=O)CNC=O 435927 CHEMBL258120 0 269.42 3.87 49.33 2 2 0 11 N 3.63 3.63 0 19 .44 3 2 0 269.2355 NEUTRAL C16H31NO2 CCCCCC[C@H]1[C@H](C[C@@H](O)CCCCC)NC1=O 435977 CHEMBL258267 0 502.69 6.2 84.94 5 1 2 19 N 5.29 5.29 1 36 .11 7 1 1 502.3407 NEUTRAL C29H46N2O5 CCCCCC[C@H]1[C@H](C[C@H](CCCCC)OC(=O)[C@@H](NC=O)C(C)C)N(OCc2ccccc2)C1=O 435979 CHEMBL255118 0 544.77 7.61 84.94 5 1 2 24 N 7.13 7.13 1 39 .06 7 1 1 544.3876 NEUTRAL C32H52N2O5 CCCCCCCCCCC[C@H](C[C@@H]1[C@@H](CCCCCC)C(=O)N1OCc2ccccc2)OC(=O)CNC=O 435980 CHEMBL255119 0 375.54 5.51 49.77 3 1 1 14 N 5.68 5.68 1 27 .35 4 1 1 375.2773 NEUTRAL C23H37NO3 CCCCCC[C@H]1[C@H](C[C@@H](O)CCCCC)N(OCc2ccccc2)C1=O 436025 CHEMBL402929 0 544.77 7.61 84.94 5 1 2 24 N 7.13 7.13 1 39 .06 7 1 1 544.3876 NEUTRAL C32H52N2O5 CCCCCCCCCCC[C@@H](C[C@H]1[C@H](CCCCCC)C(=O)N1OCc2ccccc2)OC(=O)CNC=O 436028 CHEMBL270424 0 459.7 8.25 49.77 3 1 1 20 N 8.74 8.74 1 33 .16 4 1 1 459.3712 NEUTRAL C29H49NO3 CCCCCCCCCCC[C@@H](O)C[C@@H]1[C@@H](CCCCCC)C(=O)N1OCc2ccccc2 436074 CHEMBL255624 0 459.7 8.25 49.77 3 1 1 20 N 8.74 8.74 1 33 .16 4 1 1 459.3712 NEUTRAL C29H49NO3 CCCCCCCCCCC[C@H](O)C[C@H]1[C@H](CCCCCC)C(=O)N1OCc2ccccc2 436076 CHEMBL401670 0 C35H63NO3Si CCCCCCCCCCC[C@H](C[C@@H]1[C@@H](CCCCCC)C(=O)N1OCc2ccccc2)O[Si](C)(C)C(C)(C)C 436115 CHEMBL406204 0 328.75 4 79.29 4 0 0 4 N 3.87 3.87 2 23 .37 6 0 0 328.0727 NEUTRAL C16H13ClN4O2 COc1ccc(cc1)N2C(C(N=[N+]=[N-])C2=O)c3ccc(Cl)cc3 436118 CHEMBL403276 0 294.31 3.34 79.29 4 0 0 4 N 3.1 3.1 2 22 .38 6 0 0 294.1117 NEUTRAL C16H14N4O2 COc1ccc(cc1)N2C(C(N=[N+]=[N-])C2=O)c3ccccc3 436160 CHEMBL273134 0 C35H63NO3Si CCCCCCCCCCC[C@@H](C[C@H]1[C@H](CCCCCC)C(=O)N1OCc2ccccc2)O[Si](C)(C)C(C)(C)C 439465 CHEMBL270497 NSC-299588 0 490.51 .31 207.2 11 2 1 9 N 2.62 .67 -.05 -3.76 2 33 .28 12 2 1 490.0729 ACID C19H18N6O6S2 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(OC=O)c4ccccc4)C3=O)C(=O)O 440403 CHEMBL445679 6-Aminopenicillanic Acid Acrylate 0 614.62 -.47 218.59 14 2 2 14 N 7.36 4.56 4.08 0 42 .14 15 2 1 614.1782 NEUTRAL C26H34N2O13S CC(=O)OCC(OC(=O)CCC(=O)N[C@H]1C2SC(C)(C)[C@@H](N2C1=O)C(=O)O)[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@H]3OC(=O)C=C 440473 CHEMBL270684 lactam monomer 0 1009.96 1008.2343 C46H54Cl2N2O15S2 CCC(C)SN1[C@H]([C@@H](OC(=O)CCC(=O)OCC(OC(=O)CCC(=O)O[C@@H]2[C@@H](N(SC(C)CC)C2=O)c3ccccc3Cl)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OC(=O)C=C)C1=O)c6ccccc6Cl 447073 CHEMBL521190 0 475.51 -3.13 181.57 9 5 0 7 N 4.03 7.79 -.72 -4.54 1 33 .26 10 5 0 475.1413 ACID C22H25N3O7S C[C@H](O)[C@@H]1[C@H]2C(C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)Nc4cccc(c4)C(=O)O 447969 CHEMBL462602 0 C12H23NOSi CC(C)(C)[Si](C)(C)N1CC(CC=C)C1=O 447970 CHEMBL446247 0 C13H25NOSi CC(C)(C)[Si](C)(C)N1CC(CCC=C)C1=O 448044 CHEMBL503672 0 C14H27NOSi CC(C)(C)[Si](C)(C)N1CC(CCCC=C)C1=O 448046 CHEMBL447982 0 111.14 .29 29.1 1 1 0 2 Y -.08 -.08 0 8 .4 2 1 0 111.0684 NEUTRAL C6H9NO C=CCC1CNC1=O 448047 CHEMBL510138 0 125.17 .75 29.1 1 1 0 3 Y .26 .26 0 9 .44 2 1 0 125.0841 NEUTRAL C7H11NO C=CCCC1CNC1=O 448048 CHEMBL505129 0 139.19 1.2 29.1 1 1 0 4 N .6 .6 0 10 .35 2 1 0 139.0997 NEUTRAL C8H13NO C=CCCCC1CNC1=O 448050 CHEMBL487448 0 193.24 1.47 37.38 2 0 0 5 N 1.76 1.76 0 14 .49 3 0 0 193.1103 NEUTRAL C11H15NO2 C=CCCC(=O)N1CC(CC=C)C1=O 448051 CHEMBL454297 0 207.27 1.93 37.38 2 0 0 6 N 2.33 2.33 0 15 .49 3 0 0 207.1259 NEUTRAL C12H17NO2 C=CCCC1CN(C(=O)CCC=C)C1=O 448052 CHEMBL487449 0 221.3 2.38 37.38 2 0 0 7 N 2.84 2.84 0 16 .38 3 0 0 221.1416 NEUTRAL C13H19NO2 C=CCCCC1CN(C(=O)CCC=C)C1=O 449608 CHEMBL453742 0 299.82 3.39 54.84 3 0 0 5 N 2.87 2.87 1 19 .62 3 0 0 299.0747 NEUTRAL C14H18ClNO2S CCC(C)SN1[C@H]([C@@H](OC)C1=O)c2ccccc2Cl 450737 CHEMBL520754 0 547.56 -1.15 257.65 12 3 2 9 N 2.43 -2.71 -3.18 2 37 .15 14 4 1 547.0944 ACID C21H21N7O7S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4nsc(N)n4)C(=O)O 450738 CHEMBL481078 0 562.58 -1.89 283.67 13 4 2 9 N 2.41 -3.75 -4.22 2 38 .11 15 6 2 562.1053 ACID C21H22N8O7S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(N)c3)\c4nsc(N)n4)C(=O)O 450739 CHEMBL503020 0 604.62 -2.18 319.55 13 6 3 11 N 2.39 6.75 -3.97 -3.02 2 41 .05 17 8 2 604.1271 ACID C22H24N10O7S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(NC(=N)N)c3)\c4nsc(N)n4)C(=O)O 450740 CHEMBL504740 0 590.63 -4.2 283.67 13 4 2 11 N 2.4 8.51 -3.45 -2.96 2 40 .08 15 6 2 590.1366 ZWITTERION C23H26N8O7S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(CCN)cc3)\c4nsc(N)n4)C(=O)O 450746 CHEMBL507708 0 636.66 -3.24 350.5 14 7 3 12 N 2.71 10.66 -5.82 -4.27 2 43 .04 19 10 2 636.1645 ZWITTERION C22H28N12O7S2 Cn1c(N)c(CNC(=N)N)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-] 450815 CHEMBL472175 0 515.53 -2.13 237.64 11 2 2 7 N 2.26 -4.33 -3.84 3 35 .15 14 3 1 515.0794 ACID C19H17N9O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccn4ncccc34)/c5nsc(N)n5 450816 CHEMBL446597 0 620.66 -5.11 314.62 14 5 2 11 N 2.71 8.55 -4.84 -4.33 2 42 .07 17 8 2 620.1584 ZWITTERION C23H28N10O7S2 Cn1c(N)c(\C=C\CN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-] 450817 CHEMBL444966 0 637.65 -6.53 343.72 15 6 3 11 N 2.71 7.19 -6.51 -5.31 2 43 .06 19 9 2 637.1485 ACID C22H27N11O8S2 Cn1c(N)c(NC(=O)CN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-] 451591 CHEMBL506110 CP-49952 | Sultamicillin Tosilate | Sultamicillin 0 594.66 -.24 216.16 11 2 2 9 N 12.15 6.81 1.88 1.8 1 40 .22 13 3 1 594.1454 NEUTRAL C25H30N4O9S2 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]4N5[C@@H](CC5=O)S(=O)(=O)C4(C)C 453719 CHEMBL1583 Spectrobid | Bacampicillin | Bacampicillin HCl 4 465.52 1.4 162.55 9 2 0 10 N 12.16 6.81 3.52 3.44 1 32 .3 10 3 0 465.157 NEUTRAL C21H27N3O7S CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 454373 CHEMBL1596 CP-15464-2 | Carindacillin | Carindacillin Sodium | Carbenicillin Indanyl | Carbenicillin Indanyl Sodium | CP-154642 | Geocillin 4 494.56 3.59 138.31 7 2 0 7 N 2.44 3.58 -.14 2 35 .26 8 2 0 494.1512 ACID C26H26N2O6S CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@H]1C(=O)O 454446 CHEMBL1599 BL-P-1322 | Cefapirin | Cefa-Lak | Cefadyl | Cephapirin | Cephapirin Benzathine | Cephapirin Sodium | Sodium Cefapirin 4 423.46 -.34 176.5 9 2 0 8 N 2.67 4.49 -.41 -4.11 1 28 .32 9 2 0 423.0559 ACID C17H17N3O6S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)O 454514 CHEMBL1601 Cefonicid | Monocid | SK&F-D75073-Z | SK&F-D-75073-Z2 | Cefonicid Sodium | Cefonicid Monosodium 4 542.57 -.61 263.88 13 4 2 9 N -1.23 .4 -2.29 -7.04 2 35 .18 14 4 1 542.0348 ACID C18H18N6O8S3 O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CS(=O)(=O)O)c4ccccc4 454576 CHEMBL1604 Anspor | Velosef '250' | SQ-11436 | SQ-22022 | Velosef '500' | SQ-22022 [Dihydrate] | Velosef | Velosef '125' | SK&F-D39304 | SK-D-39304 | Ecosporina | Cephradine | Cefradine 4 349.4 -2.28 138.03 6 3 0 4 N 3.12 7.37 .48 -2.52 0 24 .39 7 4 0 349.1096 ACID C16H19N3O4S CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O 454578 CHEMBL1605 Ceftibuten Dihydrate | Ceftibuten | SCH-39720 | Seftem | 7432-S | Cedax 4 410.42 -.54 216.46 9 4 0 6 N 2.99 3.75 -3.19 -7.94 1 27 .35 10 5 0 410.0355 ACID C15H14N4O6S2 Nc1nc(cs1)\C(=C\CC(=O)O)\C(=O)N[C@H]2[C@H]3SCC=C(N3C2=O)C(=O)O 458217 CHEMBL518730 0 546.98 3.24 139.32 8 0 1 7 N .95 2.99 2.99 4 38 .2 10 0 0 546.0877 NEUTRAL C26H19ClN6O4S COc1ccc(cc1)C2C(Cl)C(=O)N2N3C(=Nc4ccccc4C3=O)CSc5oc(nn5)c6ccncc6 458218 CHEMBL463074 0 532.96 3.02 150.32 8 1 1 6 N 9.72 .95 2.26 2.25 4 37 .23 10 1 0 532.0721 NEUTRAL C25H17ClN6O4S Oc1ccc(cc1)C2C(Cl)C(=O)N2N3C(=Nc4ccccc4C3=O)CSc5oc(nn5)c6ccncc6 458219 CHEMBL518679 0 595.85 4.01 130.09 7 0 1 6 N .95 3.55 3.55 4 37 .19 9 0 0 593.9876 NEUTRAL C25H16BrClN6O3S ClC1C(N(N2C(=Nc3ccc(Br)cc3C2=O)CSc4oc(nn4)c5ccncc5)C1=O)c6ccccc6 458277 CHEMBL464832 0 516.96 3.26 130.09 7 0 1 6 N .95 2.85 2.85 4 36 .22 9 0 0 516.0771 NEUTRAL C25H17ClN6O3S ClC1C(N(N2C(=Nc3ccccc3C2=O)CSc4oc(nn4)c5ccncc5)C1=O)c6ccccc6 458278 CHEMBL465032 0 551.4 3.92 130.09 7 0 1 6 N .95 3.62 3.62 4 37 .2 9 0 0 550.0382 NEUTRAL C25H16Cl2N6O3S ClC1C(N(N2C(=Nc3ccccc3C2=O)CSc4oc(nn4)c5ccncc5)C1=O)c6ccc(Cl)cc6 458279 CHEMBL462844 0 630.3 4.67 130.09 7 0 1 6 N .95 4.31 4.31 4 38 .17 9 0 0 627.9487 NEUTRAL C25H15BrCl2N6O3S ClC1C(N(N2C(=Nc3ccc(Br)cc3C2=O)CSc4oc(nn4)c5ccncc5)C1=O)c6ccc(Cl)cc6 458280 CHEMBL462845 0 625.88 3.99 139.32 8 0 1 7 N .95 3.69 3.69 4 39 .17 10 0 0 623.9982 NEUTRAL C26H18BrClN6O4S COc1ccc(cc1)C2C(Cl)C(=O)N2N3C(=Nc4ccc(Br)cc4C3=O)CSc5oc(nn5)c6ccncc6 458281 CHEMBL516514 0 611.85 3.76 150.32 8 1 1 6 N 9.72 .95 2.95 2.95 4 38 .2 10 1 0 609.9826 NEUTRAL C25H16BrClN6O4S Oc1ccc(cc1)C2C(Cl)C(=O)N2N3C(=Nc4ccc(Br)cc4C3=O)CSc5oc(nn5)c6ccncc6 460466 CHEMBL491571 S-4661 | Doribax | Finibax | Doripenem 4 420.5 -5.34 195.73 8 5 0 7 N 4.27 9.42 -3.26 -5.76 0 27 .25 10 6 1 420.1137 ZWITTERION C15H24N4O6S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CNS(=O)(=O)N)C3 466794 CHEMBL480517 Nitrocefin 0 516.5 2.41 231.89 9 2 1 8 N 2.5 .77 -2.95 2 35 .3 12 2 1 516.041 ACID C21H16N4O8S2 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=C\c4ccc(cc4[N+](=O)[O-])[N+](=O)[O-] 471883 CHEMBL460803 0 394.4 -.38 160.28 7 3 0 5 N 2.6 1.19 -3.57 1 27 .45 9 3 0 394.0835 ACID C17H18N2O7S CC1(C)C(N2C(C(NC(=O)C(C(=O)O)c3ccccc3)C2=O)[S+]1[O-])C(=O)O 479057 CHEMBL504066 0 622.62 .32 211.53 11 6 3 12 N 2.78 -.87 -4.68 2 43 .14 13 6 2 622.1633 ACID C28H31FN2O11S CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3 485902 CHEMBL1644 Cefadroxil | Cefadroxil/Cefadroxil Hemihydrate | MJF-11567-3 | Cefadrops | Ultracef | BL-S578 | Duricef | Cefatabs 4 363.39 -2.5 158.26 7 4 0 4 N 3.12 7.17 -.25 -3.4 1 25 .43 8 5 0 363.0889 ACID C16H17N3O5S CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 487516 CHEMBL469177 0 459.49 3.55 105.76 5 3 0 10 N 11.05 5.75 5.75 3 34 .4 8 3 0 459.1794 NEUTRAL C26H25N3O5 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](NC2=O)Oc3ccccc3)OCc4ccccc4 493036 CHEMBL490209 0 427.9 2.32 123.13 7 1 0 6 N 10.02 1.19 4.09 4.09 1 28 .55 8 1 0 427.0969 NEUTRAL C18H22ClN3O5S CC(C)(C)OC(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)Oc3cncc(Cl)c3 495753 CHEMBL458632 0 469.58 1.06 142.5 5 1 0 6 N 4.14 -3.71 -3.11 3 32 .33 7 1 0 469.113 ACID C23H23N3O4S2 CSc1c2sc(cn2c[n+]1Cc3ccccc3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 495754 CHEMBL516327 0 485.58 .82 162.72 6 2 0 6 N 4.13 -4.22 -3.62 3 33 .3 8 2 0 485.1079 ACID C23H23N3O5S2 CSc1c2sc(cn2c[n+]1Cc3cccc(O)c3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 495755 CHEMBL514104 0 499.6 1.04 151.72 6 1 0 7 N 4.13 -3.57 -2.97 3 34 .29 8 1 0 499.1236 ACID C24H25N3O5S2 COc1cccc(C[n+]2cn3cc(sc3c2SC)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-])c1 495815 CHEMBL458637 0 484.59 .31 168.52 6 2 0 6 N 4.13 3.78 -4.88 -4.29 3 33 .22 8 3 0 484.1239 ACID C23H24N4O4S2 CSc1c2sc(cn2c[n+]1Cc3cccc(N)c3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 495816 CHEMBL458638 0 504.02 1.72 142.5 5 1 1 6 N 4.13 -3.12 -2.52 3 33 .31 7 1 0 503.074 ACID C23H22ClN3O4S2 CSc1c2sc(cn2c[n+]1Cc3ccc(Cl)cc3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 495817 CHEMBL457545 0 494.59 .94 166.29 6 1 0 6 N 4.12 -4.06 -3.46 3 34 .3 8 1 0 494.1082 ACID C24H22N4O4S2 CSc1c2sc(cn2c[n+]1Cc3ccc(cc3)C#N)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 495818 CHEMBL510564 0 568.71 1.17 162.81 6 1 1 9 N 4.12 -4.29 -3.69 3 39 .23 9 1 0 568.1814 ACID C28H32N4O5S2 CCN(CC)C(=O)c1ccc(C[n+]2cn3cc(sc3c2SC)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-])cc1 495819 CHEMBL515518 0 513.59 .69 179.8 7 2 1 7 N 3.92 -4.43 -4.83 3 35 .27 9 2 0 513.1028 ACID C24H23N3O6S2 CSc1c2sc(cn2c[n+]1Cc3ccc(cc3)C(=O)O)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-] 497166 CHEMBL515805 0 479.97 3.86 153.26 7 1 0 5 N 2.4 3.52 3.52 5 32 .3 8 1 0 479.039 NEUTRAL C21H14ClN7OS2 ClC1C(N(C1=O)c2nnc(CNc3nnc4c5ccccc5nc4s3)s2)c6ccccc6 497167 CHEMBL476825 0 514.41 4.52 153.26 7 1 1 5 N 2.4 4.28 4.28 5 33 .27 8 1 0 513 NEUTRAL C21H13Cl2N7OS2 ClC1C(N(C1=O)c2nnc(CNc3nnc4c5ccccc5nc4s3)s2)c6ccc(Cl)cc6 497168 CHEMBL477030 0 509.99 3.84 162.49 8 1 1 6 N 2.4 3.65 3.65 5 34 .27 9 1 0 509.0495 NEUTRAL C22H16ClN7O2S2 COc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(CNc4nnc5c6ccccc6nc5s4)s3 497169 CHEMBL515317 0 495.96 3.62 173.49 8 2 0 5 N 9.72 2.4 2.92 2.92 5 33 .27 9 2 0 495.0339 NEUTRAL C21H14ClN7O2S2 Oc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(CNc4nnc5c6ccccc6nc5s4)s3 497230 CHEMBL501122 Teflaro | TAK-599 | PPI-0903 | Ceftaroline fosamil acetate | Ceftaroline Fosamil 4 684.68 -.25 340.13 14 4 2 11 N 1.78 -1.98 -3.39 3 43 .07 16 4 1 684.0103 ACID C22H21N8O8PS4 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4cc[n+](C)cc4)\c5nsc(NP(=O)(O)O)n5 497234 CHEMBL476418 0 523.03 4.02 156.51 8 1 1 6 N 4.86 4.16 4.16 5 35 .26 9 1 0 522.0812 NEUTRAL C23H19ClN8OS2 CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(CNc4nnc5c6ccccc6nc5s4)s3 497235 CHEMBL476419 0 493.99 4.34 153.26 7 1 0 5 N 2.4 3.95 3.95 5 33 .28 8 1 0 493.0546 NEUTRAL C22H16ClN7OS2 Cc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(CNc4nnc5c6ccccc6nc5s4)s3 497236 CHEMBL476420 0 514.41 4.52 153.26 7 1 1 5 N 2.4 3.93 3.93 5 33 .27 8 1 0 513 NEUTRAL C21H13Cl2N7OS2 ClC1C(N(C1=O)c2nnc(CNc3nnc4c5ccccc5nc4s3)s2)c6ccccc6Cl 497237 CHEMBL476225 0 509.99 3.84 162.49 8 1 1 6 N 2.4 3.96 3.96 5 34 .27 9 1 0 509.0495 NEUTRAL C22H16ClN7O2S2 COc1ccccc1C2C(Cl)C(=O)N2c3nnc(CNc4nnc5c6ccccc6nc5s4)s3 499982 CHEMBL482858 Cephalosporin C | Cephalosporin C Zinc Salt 0 415.42 -4.04 201.63 10 4 0 10 N 2.49 9.62 -1.47 -4.98 0 28 .2 11 5 1 415.1049 ZWITTERION C16H21N3O8S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C2=O)C(=O)O 503393 CHEMBL457817 0 454.69 4.88 40.62 3 0 0 4 N 9.6 5.32 3.17 0 33 .57 4 0 0 454.3559 BASE C29H46N2O2 CC(C)[C@@H]1CN(C1=O)C2=CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC[C@H]3C2=O)[C@H](C)N(C)C 503394 CHEMBL458033 0 470.69 3.64 60.85 4 1 0 4 N 9.6 3.69 1.62 0 34 .64 5 1 0 470.3508 BASE C29H46N2O3 CC(C)[C@@H]1CN(C1=O)C2=CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@H](O)[C@@H]5[C@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O 506443 CHEMBL1672 Cefpodoxime 0 427.46 -.88 209.97 10 3 0 7 N 2.77 1.7 .38 -3.36 1 28 .28 11 4 1 427.062 ACID C15H17N5O6S2 COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)O 506444 CHEMBL454446 ME1207 | Meiact | Cefditoren Pivoxil | CDTR-PI | Cefditoren | Spectracef 4 620.72 1.93 257.17 12 2 2 12 N 8.08 3.3 3.35 3.26 2 41 .11 13 3 1 620.1182 NEUTRAL C25H28N6O7S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C=C/c3scnc3C)\c4csc(N)n4 508138 CHEMBL520642 Ceftobiprole | BAL9141-000 | Ro-639141 | Zevtera | Zeftera 0 534.57 -4.45 256.97 12 5 2 6 N 2.46 9.63 -.14 -3.13 1 36 .08 14 6 2 534.1104 ZWITTERION C20H22N8O6S2 Nc1nc(ns1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN([C@@H]5CCNC5)C4=O 508755 CHEMBL507674 CP-526402 | CP-52640-2 | Cefobis | Cefobid | T-1551 | Cefoperazone | Cefoperazone Dihydrate | Cefoperazone Sodium 4 645.67 -.79 270.85 13 4 2 9 N 2.62 .67 -1.11 -4.82 2 44 .15 17 4 1 645.1424 ACID C25H27N9O8S2 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O 509996 CHEMBL194191 0 349.19 2.05 54.84 3 0 0 3 N 2.04 2.04 1 16 .48 3 0 0 348.9633 NEUTRAL C11H12INO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2ccccc2I 509997 CHEMBL499062 0 349.19 2.05 54.84 3 0 0 3 N 2.2 2.2 1 16 .48 3 0 0 348.9633 NEUTRAL C11H12INO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2cccc(I)c2 509998 CHEMBL455268 0 349.19 2.05 54.84 3 0 0 3 N 2.22 2.22 1 16 .48 3 0 0 348.9633 NEUTRAL C11H12INO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2ccc(I)cc2 509999 CHEMBL499063 0 277.26 2.09 54.84 3 0 0 3 Y .72 .72 1 18 .48 3 0 0 277.0384 NEUTRAL C11H10F3NO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2cc(F)cc(F)c2F 510000 CHEMBL501737 0 277.26 2.09 54.84 3 0 0 3 Y .91 .91 1 18 .48 3 0 0 277.0384 NEUTRAL C11H10F3NO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2cc(F)c(F)c(F)c2 510001 CHEMBL525080 0 277.26 2.09 54.84 3 0 0 3 Y 1.16 1.16 1 18 .48 3 0 0 277.0384 NEUTRAL C11H10F3NO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2cc(F)c(F)cc2F 510002 CHEMBL501738 0 292.18 2.8 54.84 3 0 0 3 Y 2.26 2.26 1 17 .64 3 0 0 290.9888 NEUTRAL C11H11Cl2NO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2ccc(Cl)cc2Cl 510003 CHEMBL502009 0 326.63 3.47 54.84 3 0 0 3 N 2.73 2.73 1 18 .49 3 0 0 324.9498 NEUTRAL C11H10Cl3NO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2cc(Cl)cc(Cl)c2Cl 510081 CHEMBL449795 0 249.33 1.94 54.84 3 0 0 4 N 1.64 1.64 1 17 .61 3 0 0 249.0823 NEUTRAL C13H15NO2S CO[C@@H]1[C@H](\C=C\c2ccccc2)N(SC)C1=O 510148 CHEMBL448533 0 277.34 1.91 71.91 4 0 0 5 N 1.92 1.92 1 19 .47 4 0 0 277.0773 NEUTRAL C14H15NO3S CSN1[C@@H](\C=C\c2ccccc2)[C@@H](OC(=O)C)C1=O 510149 CHEMBL500129 0 311.4 3.7 54.84 3 0 0 5 N 2.96 2.96 2 22 .63 3 0 0 311.098 NEUTRAL C18H17NO2S CSN1[C@@H](\C=C\c2ccccc2)[C@@H](Oc3ccccc3)C1=O 510150 CHEMBL502794 0 251.34 2.25 54.84 3 0 0 5 N 1.89 1.89 1 17 .6 3 0 0 251.098 NEUTRAL C13H17NO2S CO[C@@H]1[C@H](CCc2ccccc2)N(SC)C1=O 510151 CHEMBL502808 0 279.35 2.22 71.91 4 0 0 6 N 1.87 1.87 1 19 .46 4 0 0 279.0929 NEUTRAL C14H17NO3S CSN1[C@@H](CCc2ccccc2)[C@@H](OC(=O)C)C1=O 510152 CHEMBL527114 0 313.41 4.01 54.84 3 0 0 6 N 3.45 3.45 2 22 .6 3 0 0 313.1136 NEUTRAL C18H19NO2S CSN1[C@@H](CCc2ccccc2)[C@@H](Oc3ccccc3)C1=O 510154 CHEMBL502810 0 251.3 1.44 71.91 4 0 0 4 N .85 .85 1 17 .46 4 0 0 251.0616 NEUTRAL C12H13NO3S CSN1[C@H]([C@@H](OC(=O)C)C1=O)c2ccccc2 510241 CHEMBL451225 0 251.3 1.44 71.91 4 0 0 4 N .85 .85 1 17 .46 4 0 0 251.0616 NEUTRAL C12H13NO3S CSN1[C@@H]([C@H](OC(=O)C)C1=O)c2ccccc2 511030 CHEMBL453923 0 241.28 1.68 54.84 3 0 0 3 Y 1.15 1.15 1 16 .6 3 0 0 241.0573 NEUTRAL C11H12FNO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2ccccc2F 511091 CHEMBL526851 0 241.28 1.68 54.84 3 0 0 3 Y .83 .83 1 16 .6 3 0 0 241.0573 NEUTRAL C11H12FNO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2cccc(F)c2 511092 CHEMBL498695 0 241.28 1.68 54.84 3 0 0 3 Y 1.27 1.27 1 16 .6 3 0 0 241.0573 NEUTRAL C11H12FNO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2ccc(F)cc2 511093 CHEMBL498696 0 257.74 2.14 54.84 3 0 0 3 Y 1.64 1.64 1 16 .62 3 0 0 257.0277 NEUTRAL C11H12ClNO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2cccc(Cl)c2 511094 CHEMBL505805 0 257.74 2.14 54.84 3 0 0 3 Y 1.75 1.75 1 16 .62 3 0 0 257.0277 NEUTRAL C11H12ClNO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2ccc(Cl)cc2 511095 CHEMBL510994 0 302.19 2.22 54.84 3 0 0 3 N 1.44 1.44 1 16 .64 3 0 0 300.9772 NEUTRAL C11H12BrNO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2ccccc2Br 511096 CHEMBL452181 0 302.19 2.22 54.84 3 0 0 3 N 2.44 2.44 1 16 .64 3 0 0 300.9772 NEUTRAL C11H12BrNO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2cccc(Br)c2 511097 CHEMBL496649 0 302.19 2.22 54.84 3 0 0 3 N 2.02 2.02 1 16 .64 3 0 0 300.9772 NEUTRAL C11H12BrNO2S CO[C@@H]1[C@@H](N(SC)C1=O)c2ccc(Br)cc2 514341 CHEMBL485581 0 373.4 3.01 63.68 4 0 0 3 N 2.68 2.68 2 28 .36 5 0 0 373.1314 NEUTRAL C23H19NO4 O=C1OC(=O)[C@@H]2[C@@H](C=CC[C@H]12)[C@@H]3[C@H](N(C3=O)c4ccccc4)c5ccccc5 514434 CHEMBL523772 0 478.54 4.13 66.92 4 0 0 5 N 6.41 6.41 3 36 .31 6 0 0 478.1893 NEUTRAL C30H26N2O4 COc1ccc(cc1)[C@@H]2[C@@H]([C@@H]3C=CC[C@H]4[C@@H]3C(=O)N(C4=O)c5ccccc5)C(=O)N2c6ccccc6 514435 CHEMBL489461 0 503.03 5.58 57.69 3 0 2 4 N 7.51 7.51 2 36 .31 5 0 1 502.2023 NEUTRAL C30H31ClN2O3 Cc1ccc(cc1)N2C(=O)[C@H]3CC=C[C@H]([C@H]3C2=O)[C@@H]4[C@@H](N(C5CCCCC5)C4=O)c6ccc(Cl)cc6 514436 CHEMBL519517 0 389.49 3.73 54.45 3 0 0 3 N 7.22 7.22 1 29 .59 4 0 0 389.1991 NEUTRAL C25H27NO3 O=C1C=CC(=O)[C@H]2[C@@H]1CC=C[C@H]2[C@@H]3[C@@H](N(C4CCCCC4)C3=O)c5ccccc5 518619 CHEMBL516141 0 466.46 -.51 189.66 7 3 0 6 N 2.75 -.19 -3.89 1 31 .47 10 3 0 466.0417 ACID C18H15FN4O6S2 OC(=O)C1=C(CN2C(=O)NC=C(F)C2=O)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13 523477 CHEMBL483979 0 444.52 4.41 67.87 4 1 0 8 N 1.03 4.87 4.87 3 33 .52 6 1 0 444.2049 NEUTRAL C27H28N2O4 COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)Nc3ccc(C)cc3)C(=O)N2c4ccc(OC)cc4 523478 CHEMBL519197 0 414.5 4.42 58.64 3 1 0 7 N 1.03 5 5 3 31 .58 5 1 0 414.1943 NEUTRAL C26H26N2O3 COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)Nc3ccc(C)cc3)C(=O)N2c4ccccc4 523479 CHEMBL484997 0 448.94 5.09 58.64 3 1 1 7 N 13.87 6.41 6.41 3 32 .51 5 1 1 448.1554 NEUTRAL C26H25ClN2O3 COc1ccc(cc1)[C@H]2[C@H](CCC(=O)Nc3ccc(Cl)cc3)C(=O)N2c4ccc(C)cc4 523480 CHEMBL520180 0 428.52 4.91 58.64 3 1 0 7 N 1.03 6.06 6.06 3 32 .54 5 1 0 428.21 NEUTRAL C27H28N2O3 COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)Nc3ccc(C)cc3)C(=O)N2c4ccc(C)cc4 523532 CHEMBL486924 0 464.94 4.59 67.87 4 1 0 8 N 13.87 .13 5.21 5.21 3 33 .5 6 1 0 464.1503 NEUTRAL C26H25ClN2O4 COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)Nc3ccc(Cl)cc3)C(=O)N2c4ccc(OC)cc4 523533 CHEMBL521212 0 512 6.34 59 4 1 2 7 N 13.41 6.23 6.23 4 37 .29 5 1 1 511.155 NEUTRAL C31H26ClNO4 OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(Cl)cc2)c3ccc4OCOc4c3)(c5ccccc5)c6ccccc6 523534 CHEMBL486925 0 477.59 6.37 49.77 3 1 1 8 N 13.41 .28 6 6 4 36 .3 4 1 1 477.2304 NEUTRAL C32H31NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCC(O)(c3ccccc3)c4ccccc4)C(=O)N2c5ccccc5C 523535 CHEMBL485896 0 481.56 6.09 49.77 3 1 1 8 N 13.41 5.78 5.78 4 36 .31 4 1 1 481.2053 NEUTRAL C31H28FNO3 COc1ccc(cc1)[C@@H]2[C@@H](CCC(O)(c3ccccc3)c4ccccc4)C(=O)N2c5ccc(F)cc5 523592 CHEMBL487544 0 527.56 6.57 59 4 1 2 7 N 13.27 .19 7.07 7.07 4 39 .28 5 1 1 527.1908 NEUTRAL C32H27F2NO4 Cc1ccccc1N2[C@@H]([C@@H](CCC(O)(c3ccc(F)cc3)c4ccc(F)cc4)C2=O)c5ccc6OCOc6c5 523593 CHEMBL487545 0 578.44 7.05 49.77 3 1 2 8 N 13.27 6.69 6.69 4 38 .23 4 1 1 577.1064 NEUTRAL C31H26BrF2NO3 COc1ccc(cc1)[C@@H]2[C@@H](CCC(O)(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N2c5ccc(Br)cc5 523594 CHEMBL467097 0 622.45 6.81 68.23 5 1 2 8 N 13.27 7.71 7.71 4 41 .22 6 1 1 621.0962 NEUTRAL C32H26BrF2NO5 COc1ccc(cc1)N2[C@@H]([C@@H](CCC(O)(c3ccc(F)cc3)c4ccc(F)cc4)C2=O)c5cc6OCOc6cc5Br 523652 CHEMBL520070 0 448.94 5.09 58.64 3 1 1 7 N 13.87 6.41 6.41 3 32 .51 5 1 1 448.1554 NEUTRAL C26H25ClN2O3 COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)Nc3ccc(Cl)cc3)C(=O)N2c4ccc(C)cc4 524584 CHEMBL527581 0 455.03 3.71 106.94 4 0 0 13 N 1.74 4.21 4.21 2 29 .34 5 0 0 454.1152 NEUTRAL C21H27ClN2O3S2 [O-][S+](Cc1nccs1)[C@@H]2CC(=O)N2CCOCCCCCCc3ccc(Cl)cc3 526162 CHEMBL587966 0 437.46 4.39 57.23 5 0 0 8 N 4.08 4.08 3 32 .49 6 0 0 437.1639 NEUTRAL C25H24FNO5 COc1cc(cc(OC)c1OC)C2C(Oc3ccccc3)C(=O)N2Cc4ccc(F)cc4 526376 CHEMBL529682 0 294.35 2.64 58.2 2 2 0 3 Y 12.57 2.42 2.42 2 22 .86 4 2 0 294.1368 NEUTRAL C18H18N2O2 Cc1ccc(C(=O)NC2C(NC2=O)c3ccccc3)c(C)c1 1055984 CHEMBL1641704 0 398.8 3.02 109.19 6 0 0 6 N 1.31 2.08 2.08 3 28 .21 9 0 0 398.0894 NEUTRAL C18H15ClN6O3 [O-][N+](=O)c1ccccc1C2C(Cl)C(=O)N2\N=C\CCn3nnc4ccccc34 1055985 CHEMBL1641705 0 398.8 3.02 109.19 6 0 0 6 N 1.31 1.75 1.75 3 28 .21 9 0 0 398.0894 NEUTRAL C18H15ClN6O3 [O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2\N=C\CCn3nnc4ccccc34 1055986 CHEMBL1641706 0 383.83 3.11 72.61 5 0 0 6 N 1.31 2.35 2.35 3 27 .37 7 0 0 383.1149 NEUTRAL C19H18ClN5O2 COc1ccccc1C2C(Cl)C(=O)N2\N=C\CCn3nnc4ccccc34 1055987 CHEMBL1641707 0 383.83 3.11 72.61 5 0 0 6 N 1.31 2.04 2.04 3 27 .37 7 0 0 383.1149 NEUTRAL C19H18ClN5O2 COc1ccc(cc1)C2C(Cl)C(=O)N2\N=C\CCn3nnc4ccccc34 1060311 CHEMBL1645232 0 248.26 -4.09 130.6 5 1 0 1 N 2.37 6.56 .96 -2.37 0 16 .47 7 3 0 248.0467 ACID C8H12N2O5S CC1(C)[C@@H](N2[C@@H]([C@H]([NH3+])C2=O)S1(=O)=O)C(=O)[O-] 1060318 CHEMBL1645239 0 292.31 -4.58 150.83 6 2 0 3 N 2.5 7.98 -.54 -3.06 0 19 .5 8 4 0 292.0729 ACID C10H16N2O6S CC1(C)[C@@H](N2[C@@H]([C@H]([C@@H](O)C[NH3+])C2=O)S1(=O)=O)C(=O)[O-] 1060319 CHEMBL1645240 0 439.52 3.74 89.13 5 0 0 7 N 3.92 3.92 2 31 .37 6 0 0 439.1453 NEUTRAL C24H25NO5S CC1(C)[C@@H](N2[C@@H]([C@H](CC=C)C2=O)S1(=O)=O)C(=O)OC(c3ccccc3)c4ccccc4 1060442 CHEMBL1645359 0 262.28 -4.07 130.6 5 1 0 2 N 2.41 8.73 -.04 -2.55 0 17 .51 7 3 0 262.0623 ZWITTERION C9H14N2O5S CC1(C)[C@@H](N2[C@@H]([C@H](C[NH3+])C2=O)S1(=O)=O)C(=O)[O-] 1061452 CHEMBL1650032 0 535.57 2.28 248.67 10 3 1 9 N 1.98 1.85 -2.9 2 35 .18 11 3 1 535.0178 ACID C21H17N3O8S3 OC(=O)C1=C(CSc2ccc(c(c2)C(=O)O)[N+](=O)[O-])CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13 1062842 CHEMBL1650818 Coactabs | Ro-109071 | Amdinocillin Pivoxil | Pivmecillinam HCl | Pivmecillinam 0 439.57 2.78 113.81 8 0 0 8 N 8.11 1.38 .62 0 30 .19 8 0 0 439.2141 NEUTRAL C21H33N3O5S CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C\N3CCCCCC3)C2=O 1066078 CHEMBL1652606 Ceftobiprole Medocaril | BAL5788-001 | BAL-5788 | Ro-655788 0 690.66 -.93 310.02 16 4 2 9 N 2.46 0 -3.78 1 47 .06 19 5 1 690.1162 ACID C26H26N8O11S2 CC1=C(COC(=O)N2CC[C@H](C2)N3CC\C(=C/C4=C(N5[C@H](SC4)[C@H](NC(=O)\C(=N\O)\c6nsc(N)n6)C5=O)C(=O)O)\C3=O)OC(=O)O1 1067033 CHEMBL1668383 0 554.59 3.75 102.45 8 0 1 8 N 3.72 3.98 3.98 3 41 .24 9 0 0 554.2053 NEUTRAL C32H30N2O7 CCOC(=O)[C@@H]1[C@H](CN(C)C12C(=O)c3ccccc3C2=O)[C@H]4[C@@H](Oc5ccccc5)C(=O)N4c6ccc(OC)cc6 1067034 CHEMBL1668384 0 538.59 3.72 93.22 7 0 1 7 N 3.72 3.89 3.89 3 40 .26 8 0 0 538.2104 NEUTRAL C32H30N2O6 CCOC(=O)[C@@H]1[C@H](CN(C)C12C(=O)c3ccccc3C2=O)[C@H]4[C@H](C(=O)N4c5ccc(OC)cc5)c6ccccc6 1067035 CHEMBL1668385 0 580.63 4.24 102.44 8 0 1 8 N 3.68 4.66 4.66 3 43 .22 9 0 0 580.221 NEUTRAL C34H32N2O7 CCOC(=O)[C@@H]1[C@H](C2CCCN2C13C(=O)c4ccccc4C3=O)[C@H]5[C@@H](Oc6ccccc6)C(=O)N5c7ccc(OC)cc7 1067036 CHEMBL1668386 0 564.63 4.21 93.22 7 0 1 7 N 3.68 4.57 4.57 3 42 .24 8 0 0 564.226 NEUTRAL C34H32N2O6 CCOC(=O)[C@@H]1[C@H](C2CCCN2C13C(=O)c4ccccc4C3=O)[C@H]5[C@H](C(=O)N5c6ccc(OC)cc6)c7ccccc7 1067037 CHEMBL1668387 0 541.59 3.24 97.41 7 1 1 8 N 4.82 2.77 3 40 .35 9 1 0 541.2213 NEUTRAL C31H31N3O6 CCOC(=O)[C@@H]1[C@H](CN(C)[C@]12C(=O)Nc3ccccc23)[C@H]4[C@@H](Oc5ccccc5)C(=O)N4c6ccc(OC)cc6 1067038 CHEMBL1668388 0 525.59 3.22 88.18 6 1 1 7 N 4.82 2.68 2.68 3 39 .38 8 1 0 525.2264 NEUTRAL C31H31N3O5 CCOC(=O)[C@@H]1[C@H](CN(C)[C@]12C(=O)Nc3ccccc23)[C@H]4[C@H](C(=O)N4c5ccc(OC)cc5)c6ccccc6 1067039 CHEMBL1668389 0 567.63 3.73 97.41 7 1 1 8 N 4.78 3.45 3.45 3 42 .33 9 1 0 567.2369 NEUTRAL C33H33N3O6 CCOC(=O)[C@@H]1[C@H](C2CCCN2[C@]13C(=O)Nc4ccccc34)[C@H]5[C@@H](Oc6ccccc6)C(=O)N5c7ccc(OC)cc7 1067040 CHEMBL1668390 0 551.63 3.71 88.18 6 1 1 7 N 4.78 3.36 3.36 3 41 .36 8 1 0 551.242 NEUTRAL C33H33N3O5 CCOC(=O)[C@@H]1[C@H](C2CCCN2[C@]13C(=O)Nc4ccccc34)[C@H]5[C@H](C(=O)N5c6ccc(OC)cc6)c7ccccc7 1067041 CHEMBL1668391 0 576.64 4.77 85.38 7 0 1 8 N 4.97 4.92 4.92 4 43 .22 8 0 0 576.226 NEUTRAL C35H32N2O6 CCOC(=O)[C@@H]1[C@H](CN(C)[C@@]12C(=O)c3cccc4cccc2c34)[C@H]5[C@@H](Oc6ccccc6)C(=O)N5c7ccc(OC)cc7 1067042 CHEMBL1668392 0 560.64 4.75 76.15 6 0 1 7 N 4.97 4.83 4.83 4 42 .24 7 0 0 560.2311 NEUTRAL C35H32N2O5 CCOC(=O)[C@@H]1[C@H](CN(C)[C@@]12C(=O)c3cccc4cccc2c34)[C@H]5[C@H](C(=O)N5c6ccc(OC)cc6)c7ccccc7 1067043 CHEMBL1668393 0 602.68 5.26 85.38 7 0 2 8 N 7.74 5.92 5.42 4 45 .2 8 0 1 602.2417 NEUTRAL C37H34N2O6 CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c4ccc(OC)cc4)N5CCCC5[C@@]16C(=O)c7cccc8cccc6c78 1067044 CHEMBL1668394 0 586.68 5.23 76.14 6 0 2 7 N 7.74 5.91 5.41 4 44 .22 7 0 1 586.2468 NEUTRAL C37H34N2O5 CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@H](C(=O)N2c3ccc(OC)cc3)c4ccccc4)N5CCCC5[C@@]16C(=O)c7cccc8cccc6c78 1076721 CHEMBL1688834 0 1983.26 1980.5009 C87H95Cl3N16O28S2 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(=O)NCCCO\N=C(/C(=O)N[C@H]9[C@H]%10SCC(=C(N%10C9=O)C(=O)[O-])C[n+]%11ccccc%11)\c%12nc(N)sc%12Cl)c3O[C@@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%13O[C@H]%14C[C@](C)(N)[C@H](O)[C@H](C)O%14)c(Cl)c2 1077403 CHEMBL1689069 Cefuzonam | Cefuzonam Sodium 0 513.59 .11 280.07 12 3 2 8 N 2.64 1.7 .19 -3.56 2 32 .18 12 4 1 513.0017 ACID C16H15N7O5S4 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cnns3)\c4csc(N)n4 1078023 CHEMBL1689460 0 2289.74 2288.0945 C107H157N25O25S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](Cc6cnc[nH]6)C(=O)N1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc7ccc(CCC(=O)N8CCC8=O)cc7 1078024 CHEMBL1689461 0 2119.53 2117.9889 C99H143N23O23S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCC(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N 1078025 CHEMBL1689462 0 919.98 -2.56 349.51 13 11 3 22 N 4.01 13.35 -3.52 -6.02 2 66 .03 23 12 2 919.4188 ZWITTERION C43H57N11O12 NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 1078026 CHEMBL1689463 0 2218.57 2216.9846 C102H144N24O26S3 CSCC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N3)C(=O)N 1078027 CHEMBL1689464 0 2242.62 2241.0751 C106H152N24O26S2 CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C1=O)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc8ccccc8)NC(=O)C)C(C)C)C(C)C)[C@@H](C)O 1078028 CHEMBL1689465 0 2186.51 2185.0125 C102H144N24O26S2 CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C1=O)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc8ccccc8)NC(=O)C)C(C)C)C(C)C)[C@@H](C)O 1078029 CHEMBL1689466 0 2147.5 2145.9475 C99H139N23O25S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N3)C(C)C)C(=O)N 1078030 CHEMBL1689467 0 2180.57 2178.9941 C101H146N22O26S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)C(=O)N1)C(C)C)C(=O)N 1078031 CHEMBL1689468 0 2220.59 2219.0002 C102H146N24O26S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc5ccc(CCC(=O)N6CCC6=O)cc5)C(=O)N[C@@H](Cc7cnc[nH]7)C(=O)N1)C(C)C)C(=O)N 1078032 CHEMBL1689469 0 2204.55 2202.9689 C101H142N24O26S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc5ccc(CCC(=O)N6CCC6=O)cc5)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N 1078033 CHEMBL1689470 0 2216.6 2215.0053 C103H146N24O25S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc5ccc(CCC(=O)N6CCC6=O)cc5)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N 1078034 CHEMBL1689471 0 2218.57 2216.9846 C102H144N24O26S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc5ccc(CCC(=O)N6CCC6=O)cc5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N 1078035 CHEMBL1689472 0 2131.5 2129.9737 C96H143N23O26S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](Cc6cnc[nH]6)C(=O)N1)C(C)C)C(=O)N 1078036 CHEMBL1689473 0 2203.6 2202.0101 C103H147N23O25S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N 1078037 CHEMBL1689474 0 2218.57 2216.9846 C102H144N24O26S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N 1078038 CHEMBL1689475 0 2202.62 2201.026 C103H148N24O24S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N 1078039 CHEMBL1689476 0 2170.53 2168.9846 C98H144N24O26S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N6CCC[C@H]6C(=O)N[C@@H](Cc7cnc[nH]7)C(=O)N1)C(C)C)C(=O)N 1078040 CHEMBL1689477 0 2147.5 2145.9475 C99H139N23O25S3 CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCC(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N 1078042 CHEMBL1689479 0 2264.58 2263.0343 C106H146N26O26S2 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc8ccc(O)cc8)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc9ccccc9)NC(=O)C)C(C)C 1078043 CHEMBL1689480 0 2264.58 2263.0343 C106H146N26O26S2 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC1=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc8ccc(O)cc8)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc9ccccc9)NC(=O)C)C(C)C 1078044 CHEMBL1689481 0 2521.83 2520.1355 C116H161N29O31S2 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC1=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc8ccc(O)cc8)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc9ccccc9)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)C)C(C)C 1078045 CHEMBL1689482 0 2606.93 2605.1882 C120H168N30O32S2 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC1=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc8ccc(O)cc8)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc9ccccc9)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)C)C(C)C 1078046 CHEMBL1689483 0 2530.87 2529.1821 C116H168N28O32S2 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc5ccc(CCC(=O)N6CCC6=O)cc5)NC1=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)NC(C)(C)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc7ccccc7)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)C)C(C)C 1078488 CHEMBL1697720 Aztreonam E-Isomer 0 433.46 -.55 228.96 10 4 0 7 N -.24 2.42 -.82 -5.56 1 28 .24 12 5 1 433.0726 ACID C14H19N5O7S2 C[C@H]1[C@H](NC(=O)\C(=N\CC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O 1078546 CHEMBL1697786 CCI-23628 | Cefuroxime Pivoxetil 0 568.55 .36 223.58 12 2 2 14 N 8.3 2.53 2.48 1 39 .1 15 3 1 568.1475 NEUTRAL C23H28N4O11S CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(=O)C(C)(C)OC)COC(=O)N)/c3occc3 1078578 CHEMBL1697829 Ceftezole | Ceftezole Sodium 0 440.48 -1.59 234.92 11 2 1 7 N 2.6 .45 -.76 -4.47 2 28 .37 12 2 1 440.0144 ACID C13H12N8O4S3 OC(=O)C1=C(CSc2nncs2)CS[C@@H]3[C@H](NC(=O)Cn4cnnn4)C(=O)N13 1079224 CHEMBL1698493 0 298.4 1.85 83.94 5 1 0 7 N 6.45 3.15 3.11 0 20 .57 5 1 0 298.1351 NEUTRAL C14H22N2O3S CCCN[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCCC)C 1081203 CHEMBL1700472 0 365.47 2.69 36.02 4 0 0 5 N 7.57 2.04 1.58 2 27 .76 5 0 0 365.2103 NEUTRAL C22H27N3O2 COc1ccc(cc1)N2C(C(CN3CCN(C)CC3)C2=O)c4ccccc4 1081589 CHEMBL1700858 Cefaloram | Cephaloram 0 390.41 .45 138.3 7 2 0 7 N 2.68 .36 -3.35 1 27 .51 8 2 0 390.0886 ACID C18H18N2O6S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O 1082781 CHEMBL1702050 0 316.35 3.07 42.43 3 0 0 4 N 4.94 3.21 3.21 3 24 .7 4 0 0 316.1212 NEUTRAL C20H16N2O2 O=C1[C@@H](Oc2ccccc2)[C@H](N1c3ccccc3)c4ccncc4 1083869 CHEMBL1703138 0 446.52 1.61 127.31 7 1 0 9 N 13.64 2.26 2.26 1 31 .45 8 1 0 446.1512 NEUTRAL C22H26N2O6S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)OC(C)(C)C 1088578 CHEMBL1707847 0 309.36 2.92 46.61 3 0 0 5 N 2.99 2.99 2 23 .63 4 0 0 309.1365 NEUTRAL C19H19NO3 CC(=O)OC1C(N(Cc2ccccc2)C1=O)c3ccc(C)cc3 1089803 CHEMBL1709072 0 308.37 2.84 49.41 2 1 0 4 N 13.35 1.73 1.29 1.29 2 23 .88 4 1 0 308.1525 NEUTRAL C19H20N2O2 Cc1cccc(C)c1NC(=O)C(N2CCC2=O)c3ccccc3 1090325 CHEMBL1709594 0 316.35 3.07 42.43 3 0 0 4 N 4.55 3.26 3.26 3 24 .7 4 0 0 316.1212 NEUTRAL C20H16N2O2 O=C1[C@@H](Oc2ccccc2)[C@H](N1c3ccccc3)c4cccnc4 1091900 CHEMBL1711169 0 350.39 .92 121.24 6 2 0 5 N 2.44 1.94 -1.79 1 24 .76 7 2 0 350.0936 ACID C16H18N2O5S CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O 1093290 CHEMBL1712559 0 366.41 4.41 42.43 3 0 0 4 N 4.25 4.34 4.34 4 28 .5 4 0 0 366.1368 NEUTRAL C24H18N2O2 O=C1[C@@H](Oc2ccccc2)[C@H](N1c3ccccc3)c4cnc5ccccc5c4 1093417 CHEMBL1712686 0 237.3 3.17 20.31 1 0 0 2 N 3.53 3.53 2 18 .74 2 0 0 237.1154 NEUTRAL C16H15NO C[C@@H]1[C@H](N(C1=O)c2ccccc2)c3ccccc3 1094219 CHEMBL1713488 0 404.48 1.23 121.24 6 2 0 7 N 13.67 1.99 1.99 1 28 .52 7 2 0 404.1406 NEUTRAL C20H24N2O5S CC(C)(C)OC(=O)C1=C(CO)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12 1094766 CHEMBL1714035 0 238.28 2.01 33.2 2 0 0 2 Y 4.94 2.51 2.51 2 18 .75 3 0 0 238.1106 NEUTRAL C15H14N2O C[C@H]1[C@H](N(C1=O)c2ccccc2)c3ccncc3 1098065 CHEMBL1717334 0 481.78 1.84 111.99 5 1 0 7 N 13.28 1.78 1.78 1 29 .36 7 1 0 480.008 NEUTRAL C18H19Cl3N2O5S CC1(C)C(N2C(C(NC(=O)Cc3ccccc3)C2=O)[S+]1[O-])C(=O)OCC(Cl)(Cl)Cl 1099091 CHEMBL1718360 0 316.35 3.07 42.43 3 0 0 4 N 6.29 3.83 3.8 3 24 .7 4 0 0 316.1212 NEUTRAL C20H16N2O2 O=C1[C@H](Oc2ccccc2)[C@H](N1c3ccncc3)c4ccccc4 1101770 CHEMBL1721039 0 467.49 2.87 146.82 7 1 0 8 N 13.73 2.37 2.37 2 33 .27 9 1 0 467.1151 NEUTRAL C23H21N3O6S CC1=C(N2C(SC1)C(NC(=O)Cc3ccccc3)C2=O)C(=O)OCc4ccc(cc4)[N+](=O)[O-] 1102362 CHEMBL1721631 0 420.5 -5.34 195.74 8 5 0 7 N 4.27 9.42 -3.26 -5.76 0 27 .25 10 6 1 420.1137 ZWITTERION C15H24N4O6S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN[S+](=O)(N)[O-])C3 1106371 CHEMBL1725640 0 317.34 1.92 55.32 4 0 0 4 N 6.29 2.81 2.78 3 24 .69 5 0 0 317.1164 NEUTRAL C19H15N3O2 O=C1[C@@H](Oc2ccccc2)[C@H](N1c3ccncc3)c4ccncc4 1120289 CHEMBL1741403 0 301.36 -3.22 138.03 6 3 0 3 N 2.44 8.14 .51 -2.21 0 20 .47 7 4 0 301.1096 ACID C12H19N3O4S CC(C)(N)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)O 1141157 CHEMBL1766127 0 425.52 4.8 57.23 5 0 0 7 N 5.21 5.21 2 31 .6 6 0 0 425.2202 NEUTRAL C25H31NO5 COc1ccc(cc1)[C@@H]2C(C3CCCCC3)C(=O)N2c4cc(OC)c(OC)c(OC)c4 1141160 CHEMBL1766130 0 425.5 4.09 85.47 5 0 0 7 N 3.16 3.16 3 30 .53 6 0 0 425.1297 NEUTRAL C23H23NO5S COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4 1141161 CHEMBL1766131 0 439.52 4.12 85.47 5 0 0 8 N 4.06 4.06 3 31 .49 6 0 0 439.1453 NEUTRAL C24H25NO5S COc1ccc(cc1)[C@@H]2C(Cc3cccs3)C(=O)N2c4cc(OC)c(OC)c(OC)c4 1141162 CHEMBL1766132 0 445.53 5.01 76.23 4 0 1 6 N 4.2 4.2 4 32 .39 5 0 1 445.1348 NEUTRAL C26H23NO4S COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3cccs3)c4ccc5ccccc5c4 1141163 CHEMBL1766133 0 445.53 5.01 76.23 4 0 1 6 N 4.2 4.2 4 32 .39 5 0 1 445.1348 NEUTRAL C26H23NO4S COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3cccs3)c4cccc5ccccc45 1141164 CHEMBL1766134 0 401.5 3.95 104.47 4 0 0 6 N 3.31 3.31 3 27 .58 5 0 0 401.0755 NEUTRAL C20H19NO4S2 COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3cccs3)c4cccs4 1141165 CHEMBL1766135 0 470.49 3.98 131.29 7 0 0 8 N 3.11 3.11 3 33 .28 9 0 0 470.1148 NEUTRAL C23H22N2O7S COc1cc(cc(OC)c1OC)N2[C@@H](C(C2=O)c3cccs3)c4ccc(OC)c(c4)[N+](=O)[O-] 1141166 CHEMBL1766136 0 469.53 5.04 57.23 5 0 1 7 N 4.81 4.81 4 35 .36 6 0 1 469.1889 NEUTRAL C29H27NO5 COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccc5ccccc45 1141167 CHEMBL1766137 0 469.53 5.04 57.23 5 0 1 7 N 4.81 4.81 4 35 .36 6 0 1 469.1889 NEUTRAL C29H27NO5 COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc5ccccc5c4 1141168 CHEMBL1766138 0 472.53 4.92 62.16 5 0 0 7 N 3.92 3.92 4 35 .36 7 0 0 472.1998 NEUTRAL C28H28N2O5 COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cc5ccccc5n4C 1141274 CHEMBL1766243 0 409.43 3.24 70.37 5 0 0 7 N 3.51 3.51 3 30 .56 7 0 0 409.1525 NEUTRAL C23H23NO6 COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cocc4 1141275 CHEMBL1766244 0 425.5 3.79 85.47 5 0 0 7 N 3.35 3.35 3 30 .54 6 0 0 425.1297 NEUTRAL C23H23NO5S COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccsc4 1141276 CHEMBL1766245 0 439.52 4.23 85.47 5 0 0 7 N 3.34 3.34 3 31 .51 6 0 0 439.1453 NEUTRAL C24H25NO5S COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(C)s4 1141277 CHEMBL1766246 0 475.56 5.28 85.47 5 0 1 7 N 4.54 4.54 4 34 .34 6 0 1 475.1453 NEUTRAL C27H25NO5S COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cc5ccccc5s4 1141278 CHEMBL1766247 0 441.5 3.84 105.7 6 1 0 7 N 9.67 2.51 2.51 3 31 .56 7 1 0 441.1246 NEUTRAL C23H23NO6S COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4 1141279 CHEMBL1766248 0 441.5 3.55 105.7 6 1 0 7 N 9.67 2.71 2.7 3 31 .56 7 1 0 441.1246 NEUTRAL C23H23NO6S COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccsc4 1141280 CHEMBL1766249 0 440.51 3.34 111.49 6 1 0 7 N 4.19 2.32 2.32 3 31 .45 7 2 0 440.1406 NEUTRAL C23H24N2O5S COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4 1141281 CHEMBL1766250 0 439.46 2.72 90.6 6 1 0 8 N 13.45 3.27 3.27 3 32 .54 8 1 0 439.1631 NEUTRAL C24H25NO7 COc1ccc(cc1)[C@@H]2[C@@H](C(O)c3cocc3)C(=O)N2c4cc(OC)c(OC)c(OC)c4 1141282 CHEMBL1766251 0 455.52 3.47 105.7 6 1 0 8 N 12.84 3.03 3.03 3 32 .52 7 1 0 455.1403 NEUTRAL C24H25NO6S COc1ccc(cc1)[C@@H]2[C@@H](C(O)c3cccs3)C(=O)N2c4cc(OC)c(OC)c(OC)c4 1141283 CHEMBL1766252 0 455.52 3.28 105.7 6 1 0 8 N 13.45 3.54 3.54 3 32 .52 7 1 0 455.1403 NEUTRAL C24H25NO6S COc1ccc(cc1)[C@@H]2[C@@H](C(O)c3ccsc3)C(=O)N2c4cc(OC)c(OC)c(OC)c4 1141284 CHEMBL1766253 0 469.55 3.61 105.7 6 1 0 8 N 12.86 3.21 3.21 3 33 .51 7 1 0 469.1559 NEUTRAL C25H27NO6S COc1ccc(cc1)[C@@H]2[C@@H](C(O)c3ccc(C)s3)C(=O)N2c4cc(OC)c(OC)c(OC)c4 1141285 CHEMBL1766254 0 453.51 3.97 102.54 6 0 0 8 N 5.46 3.09 1.25 3 32 .29 7 0 0 453.1246 ACID C24H23NO6S COc1ccc(cc1)[C@@H]2[C@@H](C(=O)c3cccs3)C(=O)N2c4cc(OC)c(OC)c(OC)c4 1141286 CHEMBL1766255 0 453.51 3.68 102.54 6 0 0 8 N 5.48 3.09 1.27 3 32 .29 7 0 0 453.1246 ACID C24H23NO6S COc1ccc(cc1)[C@@H]2[C@@H](C(=O)c3ccsc3)C(=O)N2c4cc(OC)c(OC)c(OC)c4 1161245 CHEMBL1800183 0 320.37 -1.67 127.43 6 3 0 6 N -.99 10.69 -1.77 -4.27 0 21 .31 9 3 0 320.1154 ZWITTERION C11H20N4O5S CNCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 1161935 CHEMBL1800866 0 346.4 -1.22 118.64 6 2 0 2 N -.45 9.58 -1.17 -3.67 0 23 .48 9 2 0 346.1311 ZWITTERION C13H22N4O5S CN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O 1161936 CHEMBL1800867 0 360.43 -4.82 118.23 5 1 0 2 N -.43 -4.91 -4.31 0 24 .3 9 1 0 360.1467 ACID C14H24N4O5S C[N+]1(C)CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-] 1161937 CHEMBL1800868 0 376.43 -1.76 138.87 7 3 0 4 N -.42 8.71 -1.87 -4.4 0 25 .39 10 3 0 376.1417 ZWITTERION C14H24N4O6S OCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O 1161938 CHEMBL1800869 0 390.46 -1.7 138.87 7 3 0 5 N -.42 9.11 -1.81 -4.31 0 26 .38 10 3 0 390.1573 ZWITTERION C15H26N4O6S OCCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O 1161939 CHEMBL1800870 0 375.44 -2.05 144.66 7 3 0 4 N -.42 10.21 -.74 -3.29 0 25 .38 10 4 0 375.1576 ZWITTERION C14H25N5O5S NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O 1161940 CHEMBL1800871 0 403.5 -1.08 121.88 7 2 0 5 N -.42 9.55 -.99 -3.5 0 27 .44 10 2 0 403.1889 ZWITTERION C16H29N5O5S CN(C)CCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O 1161941 CHEMBL1800872 0 192.19 -1.71 95.09 5 2 0 1 N -.81 7.6 -1.37 -4.11 0 12 .38 6 2 0 192.0205 ACID C5H8N2O4S OS(=O)(=O)N1[C@@H]2CCN[C@@H]2C1=O 1161942 CHEMBL1800873 0 235.22 -2.12 129.38 5 2 0 1 N -.72 -2.18 -5.68 0 15 .4 8 3 0 235.0263 ACID C6H9N3O5S NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 1161943 CHEMBL1800874 0 277.3 -1.19 115.4 5 2 0 2 N -.99 -.98 -4.48 0 18 .49 8 2 0 277.0732 ACID C9H15N3O5S CC(C)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 1161944 CHEMBL1800875 0 320.37 -1.71 118.64 6 2 0 5 N -.45 9.62 -1.8 -4.31 0 21 .35 9 2 0 320.1154 ZWITTERION C11H20N4O5S CN(C)CCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 1161945 CHEMBL1800876 0 334.39 -1.13 118.64 6 2 0 6 N -.42 9.72 -1.34 -3.85 0 22 .36 9 2 0 334.1311 ZWITTERION C12H22N4O5S CN(C)CCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 1161946 CHEMBL1800877 0 348.42 -.68 118.64 6 2 0 7 N -.99 9.75 -.91 -3.41 0 23 .36 9 2 0 348.1467 ZWITTERION C13H24N4O5S CN(C)CCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 1161947 CHEMBL1800878 0 306.34 -2.25 127.43 6 3 0 5 N -.99 10.57 -2.18 -4.68 0 20 .3 9 3 0 306.0998 ZWITTERION C10H18N4O5S CNCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 1165312 CHEMBL1807625 0 290.32 3.82 70.06 3 0 0 4 N 4.41 4.41 2 22 .37 5 0 0 290.1168 NEUTRAL C17H14N4O [N-]=[N+]=N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccccc3 1165313 CHEMBL1807626 0 304.35 4.31 70.06 3 0 0 4 N 5.48 5.48 2 23 .37 5 0 0 304.1324 NEUTRAL C18H16N4O Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](N=[N+]=[N-])C2=O 1165314 CHEMBL1807627 0 324.76 4.48 70.06 3 0 0 4 N 4.47 4.47 2 23 .36 5 0 0 324.0778 NEUTRAL C17H13ClN4O Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](N=[N+]=[N-])C2=O 1165315 CHEMBL1807628 0 296.37 4.1 70.06 3 0 0 4 N 3.64 3.64 1 22 .36 5 0 0 296.1637 NEUTRAL C17H20N4O [N-]=[N+]=N[C@H]1[C@@H](\C=C\c2ccccc2)N(C3CCCCC3)C1=O 1165316 CHEMBL1807629 0 304.35 3.83 70.06 3 0 0 5 N 2.92 2.92 2 23 .37 5 0 0 304.1324 NEUTRAL C18H16N4O [N-]=[N+]=N[C@H]1[C@@H](\C=C\c2ccccc2)N(Cc3ccccc3)C1=O 1165317 CHEMBL1807630 0 298.77 2.89 46.33 2 1 0 3 Y 5.92 3.39 3.39 2 21 .89 3 2 0 298.0873 NEUTRAL C17H15ClN2O N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccc(Cl)cc3 1165318 CHEMBL1807631 0 270.37 2.51 46.33 2 1 0 3 Y 7.68 3.1 2.65 1 20 .86 3 2 0 270.1732 NEUTRAL C17H22N2O N[C@H]1[C@@H](\C=C\c2ccccc2)N(C3CCCCC3)C1=O 1165319 CHEMBL1807632 0 278.35 2.71 46.33 2 1 0 3 Y 6.23 4.39 4.39 2 21 .88 3 2 0 278.1419 NEUTRAL C18H18N2O Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](N)C2=O 1165320 CHEMBL1807633 0 264.32 2.23 46.33 2 1 0 3 Y 6.64 3.33 3.33 2 20 .86 3 2 0 264.1263 NEUTRAL C17H16N2O N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccccc3 1165321 CHEMBL1807634 0 446.46 3.81 103.61 7 0 0 8 N 5.78 5.78 3 33 .38 9 0 0 446.159 NEUTRAL C24H22N4O5 COC(=O)c1nnn([C@H]2[C@@H](\C=C\c3ccccc3)N(C2=O)c4ccc(C)cc4)c1C(=O)OC 1165322 CHEMBL1807635 0 438.48 3.6 103.61 7 0 0 8 N 4.06 4.06 2 32 .46 9 0 0 438.1903 NEUTRAL C23H26N4O5 COC(=O)c1nnn([C@H]2[C@@H](\C=C\c3ccccc3)N(C4CCCCC4)C2=O)c1C(=O)OC 1165323 CHEMBL1807636 0 466.87 3.98 103.61 7 0 0 8 N 4.77 4.77 3 33 .37 9 0 0 466.1044 NEUTRAL C23H19ClN4O5 COC(=O)c1nnn([C@H]2[C@@H](\C=C\c3ccccc3)N(C2=O)c4ccc(Cl)cc4)c1C(=O)OC 1165437 CHEMBL1807749 0 392.45 4.84 51.02 3 0 0 5 N 6.42 6.42 4 30 .46 5 0 0 392.1637 NEUTRAL C25H20N4O O=C1[C@H]([C@@H](\C=C\c2ccccc2)N1c3ccccc3)n4cc(nn4)c5ccccc5 1165438 CHEMBL1807750 0 398.5 5.12 51.02 3 0 1 5 N 5.64 5.64 3 30 .56 5 0 1 398.2107 NEUTRAL C25H26N4O O=C1[C@H]([C@@H](\C=C\c2ccccc2)N1C3CCCCC3)n4cc(nn4)c5ccccc5 1165439 CHEMBL1807751 0 426.9 5.5 51.02 3 0 1 5 N 6.48 6.48 4 31 .4 5 0 1 426.1247 NEUTRAL C25H19ClN4O Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(nn4)c5ccccc5 1165440 CHEMBL1807752 0 406.48 5.32 51.02 3 0 1 5 N 7.48 7.48 4 31 .42 5 0 1 406.1794 NEUTRAL C26H22N4O Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(nn4)c5ccccc5 1173329 CHEMBL1823240 0 553.63 2.45 147.62 8 1 1 12 N 13.52 4.4 4.4 2 39 .24 10 1 0 553.1883 NEUTRAL C28H31N3O7S CCOC(=O)CN(COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)c4ccccc4 1173513 CHEMBL1823422 0 689.56 4.29 173.65 9 1 1 12 N 11.09 5.99 5.99 3 46 .17 12 1 1 688.1161 NEUTRAL C31H30Cl2N4O8S CCOC(=O)CN(COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(C)onc3c4c(Cl)cccc4Cl)C2=O)C(=O)c5ccccc5 624296 CHEMBL1095930 Ceftin | Zinnat | CCI-15641 | Cefuroxime Axetil 4 510.47 -.18 214.35 11 2 2 12 N 8.31 1.93 1.88 1 35 .12 14 3 1 510.1057 NEUTRAL C20H22N4O10S CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(=O)C)COC(=O)N)\c3occc3 626740 CHEMBL1095332 0 569.63 3.5 138.39 7 1 1 8 N 12.26 6.46 6.46 3 41 .25 9 1 0 569.1621 NEUTRAL C31H27N3O6S CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)N[C@H](C(=O)OCc5ccccc5)c6ccccc6 626741 CHEMBL1098716 0 507.56 2.27 138.39 7 1 1 7 N 12.81 5.27 5.27 2 36 .35 9 1 0 507.1464 NEUTRAL C26H25N3O6S C[C@H](NC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)c4ccccc4C3=O)C2=O)C(=O)OCc5ccccc5 626742 CHEMBL1097721 0 493.53 1.78 138.39 7 1 0 7 N 12.65 4.92 4.92 2 35 .35 9 1 0 493.1308 NEUTRAL C25H23N3O6S CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCC(=O)OCc5ccccc5 626821 CHEMBL1098065 0 435.5 2.08 112.09 5 1 0 4 N 5.18 5.18 2 31 .58 7 1 0 435.1253 NEUTRAL C23H21N3O4S CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCc5ccccc5 626822 CHEMBL1095660 0 387.45 1.22 112.09 5 1 0 3 N 4.32 4.32 1 27 .62 7 1 0 387.1253 NEUTRAL C19H21N3O4S CC(C)NC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)c4ccccc4C3=O)C2=O 626823 CHEMBL1095661 0 604.07 4.14 129.6 7 0 1 8 N 4.57 4.57 3 42 .09 9 0 0 603.1231 NEUTRAL C31H26ClN3O6S CC1(C)SN([C@H](C(=O)OCc2ccccc2)c3ccccc3)C(=O)[C@@H]1N4[C@@H](Cl)[C@H](N5C(=O)c6ccccc6C5=O)C4=O 626824 CHEMBL1096396 0 513.95 2.33 140.6 7 1 1 5 N 3.26 2.83 -.78 2 35 .21 9 1 0 513.0761 ACID C24H20ClN3O6S CC1(C)SN([C@H](C(=O)O)c2ccccc2)C(=O)[C@@H]1N3[C@@H](Cl)[C@H](N4C(=O)c5ccccc5C4=O)C3=O 626825 CHEMBL1096718 0 542 2.9 129.6 7 0 1 7 N 3.45 3.45 2 37 .13 9 0 0 541.1074 NEUTRAL C26H24ClN3O6S C[C@H](N1SC(C)(C)[C@@H](N2[C@@H](Cl)[C@H](N3C(=O)c4ccccc4C3=O)C2=O)C1=O)C(=O)OCc5ccccc5 626913 CHEMBL1096333 0 451.88 1.09 140.6 7 1 0 4 N 3.78 1.51 -1.88 1 30 .24 9 1 0 451.0605 ACID C19H18ClN3O6S C[C@H](N1SC(C)(C)[C@@H](N2[C@@H](Cl)[C@H](N3C(=O)c4ccccc4C3=O)C2=O)C1=O)C(=O)O 626914 CHEMBL1097403 0 527.98 2.42 129.6 7 0 1 7 N 3.09 3.09 2 36 .14 9 0 0 527.0918 NEUTRAL C25H22ClN3O6S CC1(C)SN(CC(=O)OCc2ccccc2)C(=O)[C@@H]1N3[C@@H](Cl)[C@H](N4C(=O)c5ccccc5C4=O)C3=O 626915 CHEMBL1097404 0 437.85 .61 140.6 7 1 0 4 N 3.75 1.15 -2.24 1 29 .24 9 1 0 437.0448 ACID C18H16ClN3O6S CC1(C)SN(CC(=O)O)C(=O)[C@@H]1N2[C@@H](Cl)[C@H](N3C(=O)c4ccccc4C3=O)C2=O 626916 CHEMBL1097734 0 469.94 2.71 103.3 5 0 0 4 N 2.89 2.89 2 32 .23 7 0 0 469.0863 NEUTRAL C23H20ClN3O4S CC1(C)SN(Cc2ccccc2)C(=O)[C@@H]1N3[C@@H](Cl)[C@H](N4C(=O)c5ccccc5C4=O)C3=O 626979 CHEMBL1097465 0 421.9 1.86 103.3 5 0 0 3 N 2.09 2.09 1 28 .24 7 0 0 421.0863 NEUTRAL C19H20ClN3O4S CC(C)N1SC(C)(C)[C@@H](N2[C@@H](Cl)[C@H](N3C(=O)c4ccccc4C3=O)C2=O)C1=O 631047 CHEMBL1085887 0 205.21 .87 38.77 3 0 0 2 Y -.69 -.69 1 15 .67 4 0 0 205.0739 NEUTRAL C11H11NO3 O=C1CCN1Cc2ccc3OCOc3c2 633457 CHEMBL1086129 0 C35H30N2O5Se COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccccc5)[C@]6(COc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O 633458 CHEMBL1086130 0 C36H32N2O5Se COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(C)cc5)[C@]6(COc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O 633459 CHEMBL1086131 0 C36H32N2O6Se COc1ccc(cc1)[C@H]2[C@@H]3[C@H]4[C@@H]([C@@H](C[Se]c5ccccc5)N3O[C@@]26COc7ccccc7C6=O)C(=O)N4c8ccc(OC)cc8 633460 CHEMBL1086132 0 C35H29ClN2O5Se COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(Cl)cc5)[C@]6(COc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O 633461 CHEMBL1086133 0 C35H29BrN2O5Se COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(Br)cc5)[C@]6(COc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O 633462 CHEMBL1086134 0 C36H32N2O4Se COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccccc5)[C@]6(CCc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O 633463 CHEMBL1086135 0 C37H34N2O4Se COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(C)cc5)[C@]6(CCc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O 633464 CHEMBL1086136 0 C37H34N2O5Se COc1ccc(cc1)[C@H]2[C@@H]3[C@H]4[C@@H]([C@@H](C[Se]c5ccccc5)N3O[C@@]26CCc7ccccc7C6=O)C(=O)N4c8ccc(OC)cc8 633465 CHEMBL1086137 0 C36H31ClN2O4Se COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(Cl)cc5)[C@]6(CCc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O 633466 CHEMBL1086138 0 C36H31BrN2O4Se COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(Br)cc5)[C@]6(CCc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O 633534 CHEMBL1086373 0 324.76 3.2 53.43 3 1 0 2 N 4.74 9.91 3.47 2.56 3 23 .58 4 1 0 324.0666 ZWITTERION C18H13ClN2O2 Oc1ccc(N2C(C(Cl)C2=O)c3ccccc3)c4cccnc14 633535 CHEMBL1082647 0 359.21 3.86 53.43 3 1 0 2 N 4.74 9.91 4.23 3.32 3 24 .56 4 1 0 358.0276 ZWITTERION C18H12Cl2N2O2 Oc1ccc(N2C(C(Cl)C2=O)c3ccc(Cl)cc3)c4cccnc14 633536 CHEMBL1083294 0 342.75 3.4 53.43 3 1 0 2 N 4.74 9.91 3.75 2.84 3 24 .57 4 1 0 342.0571 ZWITTERION C18H12ClFN2O2 Oc1ccc(N2C(C(Cl)C2=O)c3ccc(F)cc3)c4cccnc14 633537 CHEMBL1083295 0 403.66 3.95 53.43 3 1 0 2 N 4.74 9.91 4.5 3.59 3 24 .52 4 1 0 401.9771 ZWITTERION C18H12BrClN2O2 Oc1ccc(N2C(C(Cl)C2=O)c3ccc(Br)cc3)c4cccnc14 633538 CHEMBL1083296 0 354.79 3.18 62.66 4 1 0 3 N 4.74 9.91 3.6 2.69 3 25 .58 5 1 0 354.0771 ZWITTERION C19H15ClN2O3 COc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(O)c4ncccc34 633539 CHEMBL1083597 0 262.69 1.96 53.43 3 1 0 1 Y 4.74 9.91 2.21 1.08 2 18 .63 4 1 0 262.0509 ZWITTERION C13H11ClN2O2 CC1C(Cl)C(=O)N1c2ccc(O)c3ncccc23 641323 CHEMBL1159784 0 428.4 .72 157.35 8 2 0 7 N 1.05 2.74 -.76 1 28 .48 9 2 0 428.0807 ACID C17H21N2O7PS COP(=O)(O)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc3ccccc3)C2=O 642210 CHEMBL1160671 0 436.93 2.85 144.27 6 2 0 5 N 4.07 .9 1.01 -2.21 2 28 .69 6 2 0 436.0318 ACID C19H17ClN2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc(Cl)cc4 642211 CHEMBL1160672 0 326.39 .24 144.27 6 2 0 4 N 4.09 1.89 -1.85 -5.06 1 21 .76 6 2 0 326.0395 ACID C13H14N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nccs3 642212 CHEMBL1160673 0 340.42 .52 144.27 6 2 0 4 N 4.09 2.32 -1.56 -4.77 1 22 .76 6 2 0 340.0551 ACID C14H16N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(C)cs3 642213 CHEMBL1160674 0 376.45 1.86 144.27 6 2 0 4 N 4.09 .43 -.41 -3.62 2 25 .78 6 2 0 376.0551 ACID C17H16N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc4ccccc4s3 642214 CHEMBL1160675 0 402.49 2.18 144.27 6 2 0 5 N 4.08 1.28 .33 -2.88 2 27 .73 6 2 0 402.0708 ACID C19H18N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccccc4 642215 CHEMBL1160676 0 453.53 1.94 157.16 7 2 0 5 N 4.07 4.33 1.24 -1.98 3 31 .56 7 2 0 453.0817 ACID C22H19N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc5ccncc5c4 642216 CHEMBL1160677 0 403.48 1.03 157.16 7 2 0 5 N 4.07 2.89 -.95 -4.18 2 27 .71 7 2 0 403.066 ACID C18H17N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4cccnc4 642217 CHEMBL1160678 0 403.48 1.03 157.16 7 2 0 5 N 4.07 2.6 -1.1 -4.32 2 27 .71 7 2 0 403.066 ACID C18H17N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccncc4 642218 CHEMBL1160679 0 402.49 2.05 144.27 6 2 0 5 N 4.08 1.58 0 -3.21 2 27 .73 6 2 0 402.0708 ACID C19H18N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3ncc(s3)c4ccccc4 642219 CHEMBL1160680 0 368.47 1.64 144.27 6 2 0 6 N 4.09 2.38 -.54 -3.75 1 24 .73 6 2 0 368.0864 ACID C16H20N2O4S2 CCCc1csc(SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O)n1 642220 CHEMBL1160681 0 354.44 .66 144.27 6 2 0 4 N 4.1 2.93 -1.34 -4.55 1 23 .76 6 2 0 354.0708 ACID C15H18N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(C)c(C)s3 642221 CHEMBL1160682 0 417.5 1.44 170.29 7 3 0 5 N 4.08 3 -.87 -4.09 2 28 .49 7 4 0 417.0817 ACID C19H19N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc(N)cc4 642222 CHEMBL1160683 0 445.51 1.19 187.36 7 3 0 6 N 4.07 .77 -.68 -3.9 2 30 .56 8 4 0 445.0766 ACID C20H19N3O5S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc(cc4)C(=O)N 642223 CHEMBL1160684 0 416.51 2.67 144.27 6 2 0 5 N 4.08 1.46 .88 -2.34 2 28 .72 6 2 0 416.0864 ACID C20H20N2O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc(C)cc4 642282 CHEMBL1160743 0 323.34 1.61 77.84 4 2 0 3 N 4.36 -1.04 -3.97 2 24 .84 5 2 0 323.1158 ACID C19H17NO4 CC(O)C1C2CC(=C(N2C1=O)C(=O)O)c3ccc4ccccc4c3 642309 CHEMBL1160770 0 363.36 2.21 90.98 4 2 0 3 N 4.33 -.12 -3.09 3 27 .7 6 2 0 363.1107 ACID C21H17NO5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc4oc5ccccc5c4c3 642310 CHEMBL1160771 0 388.37 2.09 114.77 5 2 0 3 N 4.22 -.63 -3.68 3 29 .67 7 2 0 388.1059 ACID C22H16N2O5 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C#N)c4oc5ccccc5c4c3 642311 CHEMBL1160772 0 406.39 1.21 134.07 5 3 0 4 N 4.28 -1.63 -4.62 3 30 .56 8 4 0 406.1165 ACID C22H18N2O6 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C(=O)N)c4oc5ccccc5c4c3 642421 CHEMBL1160882 0 1092.08 1091.3488 C60H54FN3O16 O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(cc2)C#CCNC(=O)CCCCCNC(=O)c3ccc(C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)c(c3)C(=O)O)c7ccc(O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)cc7)c9ccc(F)cc9 642908 CHEMBL1161369 0 320.36 -.35 116.03 6 2 0 5 N 4.23 5.33 -2.12 -5.13 1 22 .72 6 2 0 320.0831 ACID C15H16N2O4S CC(O)[C@@H]1C2CC(=C(N2C1=O)C(=O)O)SCc3ccncc3 642919 CHEMBL1161380 0 337.39 -.47 120.96 6 2 0 5 N 4.21 6.92 -1.7 -4.51 1 23 .7 7 2 0 337.1096 ACID C15H19N3O4S CC(O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCc3nccn3C 642975 CHEMBL1161436 0 485.66 3.29 200.87 7 2 0 10 N 2.68 .91 2.32 -1.39 1 30 .37 7 2 0 485.0571 ACID C19H23N3O4S4 CCN(CC)C(=S)SCC1=C(N2C(SC1)C(NC(=O)Cc3cccs3)C2=O)C(=O)O 642976 CHEMBL1161437 0 452.46 -.89 215.15 10 2 0 7 N 2.59 -1.27 -4.98 2 30 .39 12 2 1 452.0573 ACID C16H16N6O6S2 Cc1oc(SCC2=C(N3C(SC2)C(NC(=O)Cc4noc(C)n4)C3=O)C(=O)O)nn1 642977 CHEMBL1161438 0 437.52 1.27 207.11 8 3 0 7 N 2.65 .71 0 -3.82 2 28 .42 9 3 0 437.0286 ACID C16H15N5O4S3 OC(=O)C1=C(CSc2c[nH]nn2)CSC3C(NC(=O)Cc4cccs4)C(=O)N13 642978 CHEMBL1161439 0 448.58 2.35 165.55 6 2 0 7 N 2.81 2.91 -.78 1 29 .48 6 2 0 448.0585 ACID C20H20N2O4S3 OC(=O)C1=C(CSC2=CCC=CC2)CSC3C(NC(=O)Cc4cccs4)C(=O)N13 642979 CHEMBL1161440 0 503.64 3.38 206.67 7 2 1 7 N 2.7 .45 2.73 -.98 3 32 .36 7 2 0 503.0102 ACID C21H17N3O4S4 OC(=O)C1=C(CSc2nc3ccccc3s2)CSC4C(NC(=O)Cc5cccs5)C(=O)N14 642980 CHEMBL1161441 0 437.45 -.55 217.8 10 3 0 7 N 2.65 .71 -1.42 -5.23 2 29 .37 12 3 1 437.0576 ACID C15H15N7O5S2 Cc1onc(CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4c[nH]nn4)n1 642981 CHEMBL1161442 0 531.43 1.31 209.14 9 2 1 7 N 2.62 .67 .96 -2.75 2 30 .3 10 2 0 529.95 ACID C16H15BrN6O4S3 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(Br)c4cccs4)C3=O)C(=O)O 642983 CHEMBL1161444 0 384.49 1.18 165.55 6 2 0 6 N 2.72 .7 -3 1 24 .7 6 2 0 384.0272 ACID C15H16N2O4S3 CSCC1=C(N2C(SC1)C(NC(=O)Cc3cccs3)C2=O)C(=O)O 642984 CHEMBL1161445 0 468.53 -.33 230.24 10 2 0 7 N 2.6 -.77 -4.48 2 30 .4 11 2 1 468.0344 ACID C16H16N6O5S3 Cc1onc(CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnc(C)s4)n1 642985 CHEMBL1161446 0 364.37 -.13 141.47 7 3 0 6 N 2.76 -.25 -3.93 1 25 .6 8 3 0 364.0729 ACID C16H16N2O6S OCC1=C(N2C(SC1)C(NC(=O)COc3ccccc3)C2=O)C(=O)O 642986 CHEMBL1161447 0 338.34 -.7 150.93 7 2 0 4 N 3.12 -.59 -4.23 1 23 .69 9 2 0 338.0685 ACID C13H14N4O5S CC1=C(N2C(SC1)C(NC(=O)Cc3noc(C)n3)C2=O)C(=O)O 642987 CHEMBL1161448 0 338.4 1.12 140.25 5 2 0 4 N 3.13 .82 -2.81 1 22 .79 6 2 0 338.0395 ACID C14H14N2O4S2 CC1=C(N2C(SC1)C(NC(=O)Cc3cccs3)C2=O)C(=O)O 642988 CHEMBL1161449 0 272.28 -3.75 135.23 7 2 0 4 N 2.59 4.88 -1.87 -5.55 0 18 .4 7 3 0 272.0467 ACID C10H12N2O5S CC(=O)OCC1=C(N2C(SC1)C(N)C2=O)C(=O)O 642990 CHEMBL1161451 0 214.24 -3.03 108.93 5 2 0 1 N 3.04 5 -1.6 -5.21 0 14 .45 5 3 0 214.0412 ACID C8H10N2O3S CC1=C(N2C(SC1)C(N)C2=O)C(=O)O 642991 CHEMBL1161452 0 411.45 .07 178.58 7 3 0 7 N 2.63 -.91 -4.62 1 27 .42 9 3 0 411.0559 ACID C16H17N3O6S2 CC(=O)OCC1=C(N2C(SC1)C(NC(=O)NCc3cccs3)C2=O)C(=O)O 642992 CHEMBL1161453 0 423.46 -.34 176.5 9 2 0 8 N 2.67 4.49 -.41 -4.11 1 28 .32 9 2 0 423.0559 ACID C17H17N3O6S2 CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CSc3ccncc3)C2=O)C(=O)O 642993 CHEMBL1161454 0 406.41 .25 147.54 8 2 0 8 N 2.67 .32 -3.39 1 28 .46 9 2 0 406.0835 ACID C18H18N2O7S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)COc3ccccc3)C2=O)C(=O)O 642994 CHEMBL1161455 0 396.44 .41 166.55 7 2 0 7 N 2.68 .09 -3.62 1 26 .5 8 2 0 396.045 ACID C16H16N2O6S2 CC(=O)OCC1=C(N2C(SC1)C(NC(=O)Cc3cccs3)C2=O)C(=O)O 642996 CHEMBL1161457 0 466.56 1.07 209.14 9 2 0 7 N 2.62 .67 .83 -2.88 2 30 .44 10 2 0 466.0552 ACID C17H18N6O4S3 CC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)c4cccs4 642997 CHEMBL1161458 0 452.53 .61 209.14 9 2 0 7 N 2.63 .67 .44 -3.28 2 29 .44 10 2 0 452.0395 ACID C16H16N6O4S3 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)Cc4cccs4)C3=O)C(=O)O 643000 CHEMBL1161461 0 349.4 -2.28 138.03 6 3 0 4 N 3.12 7.37 .48 -2.52 0 24 .39 7 4 0 349.1096 ACID C16H19N3O4S CC1=C(N2C(SC1)C(NC(=O)C(N)C3=CCC=CC3)C2=O)C(=O)O 643001 CHEMBL1161462 0 348.37 .97 121.24 6 2 0 5 N 3.12 1.05 -2.59 1 24 .77 7 2 0 348.078 ACID C16H16N2O5S CC1=C(N2C(SC1)C(NC(=O)COc3ccccc3)C2=O)C(=O)O 643004 CHEMBL1161465 0 468.59 1.49 219.57 8 2 0 7 N 2.61 .64 -3.08 2 29 .45 8 2 0 468.0054 ACID C17H16N4O4S4 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cc4cccs4)C3=O)C(=O)O)s1 643063 CHEMBL1161524 0 229.23 .96 57.61 3 1 0 2 Y 3.8 -1.72 -5.09 1 17 .77 4 1 0 229.0739 ACID C13H11NO3 OC(=O)C1=C(CC2CC(=O)N12)c3ccccc3 643065 CHEMBL1161526 0 303.31 -3.6 116.75 6 3 0 4 N 4.04 8.7 -4.34 -6.86 1 22 .5 7 4 0 303.1219 ZWITTERION C15H17N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN)nc3 643066 CHEMBL1161527 0 317.34 -3.28 116.75 6 3 0 4 N 4.05 8.7 -3.8 -6.32 1 23 .5 7 4 0 317.1376 ZWITTERION C16H19N3O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc(CN)nc3 643067 CHEMBL1161528 0 316.35 -2.35 103.86 5 3 0 4 N 4.28 9.53 -2.5 -5 1 23 .54 6 4 0 316.1423 ZWITTERION C17H20N2O4 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc(CN)cc3 643069 CHEMBL1161530 0 230.22 -.2 70.5 4 1 0 2 N 3.95 5.36 -2.74 -5.84 1 17 .71 5 1 0 230.0691 ACID C12H10N2O3 OC(=O)C1=C(CC2CC(=O)N12)c3cccnc3 643283 CHEMBL1161744 0 359.36 1.37 161.75 7 2 0 5 N 3 -.46 -4.12 1 25 .35 9 2 0 359.0688 ACID C15H13N5O4S OC(=O)C1=CCSC2C(NC(=O)[C@@H](N=[N+]=[N-])c3ccccc3)C(=O)N12 643346 CHEMBL1161807 0 284.29 -.33 112.16 5 2 0 4 N -.18 -.97 -4.47 1 19 .58 7 2 0 284.0467 ACID C11H12N2O5S OS(=O)(=O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O 643347 CHEMBL1161808 0 284.29 -.34 112.16 5 2 0 4 N 6.08 -1.17 -5.36 1 19 .45 7 2 0 284.0467 ACID C11H12N2O5S OS(=O)(=O)N1CC(C(=O)NCc2ccccc2)C1=O 643593 CHEMBL1162054 0 420.48 3.53 113.62 6 1 0 4 N 2.41 7.38 3.66 3 30 .65 7 1 0 420.1256 ACID C22H20N4O3S CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccccc4c5ccccc5 648869 CHEMBL1172548 0 444.87 4.4 84.39 4 1 0 4 N 9.72 4.15 4.14 5 32 .33 7 1 0 444.0989 NEUTRAL C24H17ClN4O3 Oc1ccc(cc1)C2C(Cl)C(=O)N2c3oc(Cn4c5ccccc5c6ccccc46)nn3 648870 CHEMBL1169655 0 460.87 4.16 104.62 5 2 0 4 N 9.29 3.72 3.71 5 33 .31 8 2 0 460.0938 NEUTRAL C24H17ClN4O4 Oc1ccc(C2C(Cl)C(=O)N2c3oc(Cn4c5ccccc5c6ccccc46)nn3)c(O)c1 648871 CHEMBL1171427 0 474.9 4.39 93.62 5 1 0 5 N 9.76 4.03 4.03 5 34 .3 8 1 0 474.1095 NEUTRAL C25H19ClN4O4 COc1cc(ccc1O)C2C(Cl)C(=O)N2c3oc(Cn4c5ccccc5c6ccccc46)nn3 648901 CHEMBL1172483 0 471.94 4.81 67.39 4 0 0 5 N 4.86 5.39 5.39 5 34 .27 7 0 0 471.1462 NEUTRAL C26H22ClN5O2 CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2c3oc(Cn4c5ccccc5c6ccccc46)nn3 648902 CHEMBL1172484 0 507.77 5.4 64.16 3 0 2 4 N 5.33 5.33 5 32 .24 6 0 1 506.0145 NEUTRAL C24H16BrClN4O2 ClC1C(N(C1=O)c2oc(Cn3c4ccccc4c5ccccc35)nn2)c6ccccc6Br 648903 CHEMBL1170761 0 460.94 4.96 99.49 4 1 0 4 N 9.72 .56 4.63 4.63 5 32 .3 6 1 0 460.0761 NEUTRAL C24H17ClN4O2S Oc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(Cn4c5ccccc5c6ccccc46)s3 648904 CHEMBL1170762 0 476.93 4.72 119.72 5 2 0 4 N 9.29 .56 4.21 4.2 5 33 .29 7 2 0 476.071 NEUTRAL C24H17ClN4O3S Oc1ccc(C2C(Cl)C(=O)N2c3nnc(Cn4c5ccccc5c6ccccc46)s3)c(O)c1 648940 CHEMBL1172694 0 490.96 4.95 108.72 5 1 0 5 N 9.76 .56 4.51 4.51 5 34 .28 7 1 0 490.0866 NEUTRAL C25H19ClN4O3S COc1cc(ccc1O)C2C(Cl)C(=O)N2c3nnc(Cn4c5ccccc5c6ccccc46)s3 648941 CHEMBL1169781 0 488 5.37 82.49 4 0 1 5 N 4.86 5.87 5.87 5 34 .25 6 0 1 487.1234 NEUTRAL C26H22ClN5OS CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(Cn4c5ccccc5c6ccccc46)s3 649209 CHEMBL1170152 0 523.83 5.95 79.25 3 0 2 4 N .56 5.81 5.81 5 32 .22 5 0 1 521.9917 NEUTRAL C24H16BrClN4OS ClC1C(N(C1=O)c2nnc(Cn3c4ccccc4c5ccccc35)s2)c6ccccc6Br 674307 CHEMBL1200356 Cyclapen-W | Cyclapen | WY-4508 | Cyclacillin | Vasticillin | Ciclacillin 4 341.43 -2.09 138.03 6 3 0 3 N 2.45 7.36 1.21 -2.05 0 23 .5 7 4 0 341.1409 ACID C15H23N3O4S CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O 674922 CHEMBL1200971 Kafocin | 39435 | Cephaloglycin | Cefaloglycin 4 405.42 -2.97 164.33 8 3 0 7 N 2.67 6.84 -.39 -3.67 1 28 .32 9 4 0 405.0995 ACID C18H19N3O6S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 674967 CHEMBL1201016 Cefpodoxime | U-76252 | Vantin | CS-807 | Banan | Cefpodoxime Proxetil 4 557.6 .72 234.5 13 2 2 13 N 8.13 1.7 2.95 2.86 1 37 .11 14 3 1 557.125 NEUTRAL C21H27N5O9S2 COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C 674997 CHEMBL1201046 Precef | BL-S786 | Ceforanide 4 519.55 -3.24 244.22 12 4 2 10 N 2.52 8.98 -.36 -3.87 2 35 .18 13 5 1 519.0995 ZWITTERION C20H21N7O6S2 NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O 675067 CHEMBL1201116 BRL-804 | Hetacin | Versapen-K | Natacillin | Hetacillin | Versapen | BL-P-804 | Hetacillin Potassium 4 389.47 -1.97 115.25 6 2 0 3 N 2.45 5.09 8.43 4.71 1 27 .58 7 2 0 389.1409 ACID C19H23N3O4S CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c4ccccc4)C(=O)N2[C@H]1C(=O)O 675155 CHEMBL1201204 Sepatren | WY-44635 | Cefpiramide Sodium | WY-44635 Sodium | Cefpiramide 4 612.64 .05 263.35 13 5 2 9 N 2.62 8.73 .17 -3.35 3 42 .16 15 5 1 612.1209 ZWITTERION C25H24N8O7S2 Cc1cc(O)c(cn1)C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5 675169 CHEMBL1201218 106223 | Mandol | Cefamandole Nafate sodium | Cefamandole nafate | Cephamandole Nafate | Cefamandole Nafate 4 490.51 .31 207.2 11 2 1 9 N 2.62 .67 -.05 -3.76 2 33 .28 12 2 1 490.0729 ACID C19H18N6O6S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](OC=O)c4ccccc4)C3=O)C(=O)O 675175 CHEMBL1201224 Cefmax | SCE-1365 | Tacef | ABBOTT-50192 | Cefmenoxime HCl | Cefmenoxime 4 511.56 -.71 269.64 13 3 2 8 N 2.61 1.7 -.91 -4.66 2 33 .17 14 4 1 511.0515 ACID C16H17N9O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)\c4csc(N)n4 678815 CHEMBL1204864 0 C32H38N6O13S2 CCN1CCN(C(=O)NC(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O.CC(=O)[C@@]5(C)[C@@H](N6C(CC6=O)S5(=O)=O)C(=O)O 680504 CHEMBL1206553 0 375.46 2.23 131.38 5 2 0 4 N 4.22 .88 -2.17 2 25 .79 5 2 0 375.0599 ACID C18H17NO4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3cc4ccccc4s3 680831 CHEMBL1206880 CL-191121 0 342.41 -3.84 138.38 7 3 0 5 N 4.29 9.47 -2.69 -5.2 0 23 .44 7 4 0 342.1249 ZWITTERION C15H22N2O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CN 680854 CHEMBL1206903 0 384.49 -3.22 115.2 6 1 0 6 N 4.29 -6.05 -5.45 0 26 .38 7 1 0 384.1719 ACID C18H28N2O5S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SC3COC(C[N+](C)(C)C)C3 683758 CHEMBL1209950 0 560.64 2.06 179.3 8 3 1 9 N 2.67 3.53 1.23 -2.47 3 39 .26 9 3 0 560.1188 ACID C28H24N4O5S2 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)CSc3ccc4ccccc4c3)C(=O)N12)\C=C\CNC(=O)c5cccnc5 683759 CHEMBL1209951 0 540.65 -1.49 169.65 8 3 1 10 N 2.7 7.55 .69 -2.29 2 37 .24 9 3 0 540.1501 ACID C26H28N4O5S2 CN(C)CC(=O)NC\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccc4ccccc4c3)C2=O)C(=O)O 683760 CHEMBL1209952 0 523.62 2.3 166.41 7 3 1 9 N 2.74 .71 -3 2 36 .34 8 3 0 523.1236 ACID C26H25N3O5S2 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)CSc3ccc4ccccc4c3)C(=O)N12)\C=C\CNC(=O)C5CC5 683761 CHEMBL1209953 0 595.71 2.91 191.86 8 3 1 10 N 2.7 1.73 -1.97 3 40 .24 9 3 0 595.0905 ACID C28H25N3O6S3 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)CSc3ccc4ccccc4c3)C(=O)N12)\C=C\CNS(=O)(=O)c5ccccc5 683822 CHEMBL1210013 0 547.67 1.68 191.86 8 3 1 10 N 2.69 .83 -2.87 2 36 .3 9 3 0 547.0905 ACID C24H25N3O6S3 CCS(=O)(=O)NC\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccc4ccccc4c3)C2=O)C(=O)O 683823 CHEMBL1210014 0 636.18 3.03 220.1 8 3 1 10 N 2.68 3.19 -.52 3 40 .22 9 3 0 635.008 ACID C26H22ClN3O6S4 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)CSc3ccc4ccccc4c3)C(=O)N12)\C=C\CNS(=O)(=O)c5csc(Cl)c5 684573 CHEMBL1210757 0 484.57 -2.16 144.35 7 3 0 8 N 2.71 8.75 -.48 -3.02 1 34 .36 9 3 0 484.178 ZWITTERION C24H28N4O5S CN1CCCC1C(=O)NC\C=C\C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4ccccc4)C3=O)C(=O)O 684640 CHEMBL1210823 0 478.52 .79 154 7 3 0 8 N 2.67 3.53 -.46 -4.17 2 34 .47 9 3 0 478.1311 ACID C24H22N4O5S OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)\C=C\CNC(=O)c4cccnc4 684641 CHEMBL1210824 0 513.59 1.64 166.56 7 3 1 9 N 2.71 .03 -3.67 2 35 .43 9 3 0 513.1028 ACID C24H23N3O6S2 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)\C=C\CNS(=O)(=O)c4ccccc4 684642 CHEMBL1210825 0 554.06 1.76 194.8 7 3 1 9 N 2.69 1.49 -2.21 2 35 .39 9 3 0 553.0203 ACID C22H20ClN3O6S3 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)\C=C\CNS(=O)(=O)c4csc(Cl)c4 684703 CHEMBL1210885 0 549.62 -3.52 233.09 11 4 2 9 N 2.7 8.75 -.2 -2.75 1 37 .13 13 5 1 549.1464 ZWITTERION C22H27N7O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\CNC(=O)C3CCCN3C)\c4csc(N)n4 684704 CHEMBL1210886 0 543.58 -.58 242.74 11 4 2 9 N 2.66 3.53 -.18 -3.92 2 37 .18 13 5 1 543.0995 ACID C22H21N7O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\CNC(=O)c3cccnc3)\c4csc(N)n4 684705 CHEMBL1210887 0 579.63 -.87 268.19 12 4 2 10 N 2.67 2.05 -.58 -4.33 2 38 .15 14 5 1 579.0665 ACID C21H21N7O7S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\CNS(=O)(=O)c3cccnc3)\c4csc(N)n4 684787 CHEMBL1210969 0 599.06 .7 266.3 11 5 2 9 N 2.7 .31 -1.06 -5.12 2 38 .12 13 6 2 598.0166 ACID C21H19ClN6O7S3 Nc1nc(\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\CNS(=O)(=O)c4ccccc4)c(Cl)s1 684788 CHEMBL1210970 0 600.05 -.45 279.19 12 5 2 9 N 2.67 2.05 -1.96 -6.03 2 38 .11 14 6 2 599.0118 ACID C20H18ClN7O7S3 Nc1nc(\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\CNS(=O)(=O)c4cccnc4)c(Cl)s1 684789 CHEMBL1210971 0 566.69 -.89 169.65 8 3 1 9 N 2.71 8.75 1.22 -1.32 2 39 .26 9 3 0 566.1658 ZWITTERION C28H30N4O5S2 CN1CCCC1C(=O)NC\C=C\C2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4ccc5ccccc5c4)C3=O)C(=O)O 699099 CHEMBL1236749 0 216.26 -3.08 108.93 5 2 0 1 N 2.42 5.69 3.74 .02 0 14 .45 5 3 0 216.0569 ACID C8H12N2O3S CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O 699916 CHEMBL1240705 Carbapenem 0 153.14 -.52 57.61 3 1 0 1 Y 4.39 -2.85 -5.79 0 11 .52 4 1 0 153.0426 ACID C7H7NO3 OC(=O)C1=CC[C@@H]2CC(=O)N12 703550 CHEMBL1254090 0 C21H29IN2O2SeSi C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2C\C(=C/I)\[Se]\C(=N/c3ccccc3)\N2C1=O 703643 CHEMBL1254182 0 C25H31IN2O2SeSi C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2C\C(=C/I)\[Se]\C(=N/c3ccc4ccccc4c3)\N2C1=O 703644 CHEMBL1254183 0 C22H31IN2O2SeSi C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2C\C(=C/I)\[Se]\C(=N/Cc3ccccc3)\N2C1=O 703730 CHEMBL1254268 0 C21H35IN2O2SeSi C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2C\C(=C/I)\[Se]\C(=N/C3CCCCC3)\N2C1=O 705714 CHEMBL1256722 Razupenem | SM-216601 | SMP-601 | PZ-601 0 407.51 -1.94 156.29 7 3 0 5 N 4.08 8.58 -.34 -2.87 1 27 .48 7 3 0 407.0973 ZWITTERION C18H21N3O4S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)C4=C[C@H](C)NC4 705726 CHEMBL1256734 0 414.45 .42 174.75 8 3 0 5 N .28 -.51 -5.26 1 27 .46 9 3 0 414.0555 ACID C16H18N2O7S2 CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O 705759 CHEMBL1256767 0 466.4 -2.55 290.51 13 5 1 10 N -.43 1.41 -1.19 -6.04 1 30 .1 16 7 2 466.0213 ACID C12H14N6O10S2 NC(=O)OC[C@@H]1[C@H](NC(=O)\C(=N\OCC(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O 706065 CHEMBL1257070 A0026 | Faropenem Medoxomil 0 397.4 .29 136.9 9 1 0 6 N -1.54 -1.54 0 27 .5 9 1 0 397.0831 NEUTRAL C17H19NO8S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)[C@H]4CCCO4 712632 CHEMBL1276663 Cefozopran 0 515.53 -2.13 237.64 11 2 2 7 N 2.26 -4.33 -3.84 3 35 .15 14 3 1 515.0794 ACID C19H17N9O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccn4ncccc34)\c5nsc(N)n5 724800 CHEMBL1300916 0 379.43 3.84 76.23 4 0 0 5 N 2.75 2.75 3 27 .63 5 0 0 379.0878 NEUTRAL C21H17NO4S O=C1C(Oc2ccccc2)C(N1Cc3ccc4OCOc4c3)c5cccs5 726413 CHEMBL1302529 0 486.52 4.19 85.38 6 0 0 6 N 3.99 3.99 3 36 .38 8 0 0 486.1791 NEUTRAL C28H26N2O6 COc1cc(cc(OC)c1OC)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5ccc(C)c(C)c5 730290 CHEMBL1306406 0 440.51 2.73 110.24 6 1 0 8 N 12.06 4.81 4.81 2 31 .5 7 1 0 440.1406 NEUTRAL C23H24N2O5S CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCc4ccccc4 731309 CHEMBL1307425 0 313.39 4.65 20.31 1 0 0 4 N 4.86 4.86 3 24 .64 2 0 0 313.1467 NEUTRAL C22H19NO O=C1C(Cc2ccccc2)C(N1c3ccccc3)c4ccccc4 737993 CHEMBL1314109 0 523.57 -1.1 255.81 11 5 2 9 N 3.03 1.7 -5.77 -5.2 2 35 .11 14 7 2 523.1182 ACID C19H23N8O6S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccc(N)n3CCO)/c4csc(N)n4 738025 CHEMBL1314141 0 445.49 1.55 136.27 7 1 0 8 N 12.04 3.84 3.84 2 31 .48 9 1 0 445.1308 NEUTRAL C21H23N3O6S Cc1cc(COC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)COc4ccccc4)C3=O)on1 739336 CHEMBL1315452 0 513.59 .11 280.07 12 3 2 8 N 2.64 1.7 .19 -3.56 2 32 .18 12 4 1 513.0017 ACID C16H15N7O5S4 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cnns3)/c4csc(N)n4 739379 CHEMBL1315495 0 496.56 1.55 200.55 9 2 0 8 N 2.62 1.16 -2.56 2 32 .4 9 2 0 496.0345 ACID C19H17FN4O5S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)COc4ccc(F)cc4)C3=O)C(=O)O)s1 739499 CHEMBL1315615 0 342.41 2.08 110.24 6 1 0 8 N 10.24 2.26 2.26 0 23 .53 7 1 0 342.1249 NEUTRAL C15H22N2O5S CCCOC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCCC)C 739830 CHEMBL1315946 0 406.41 .4 147.54 8 2 0 7 N 2.67 .37 -3.34 1 28 .49 9 2 0 406.0835 ACID C18H18N2O7S COc1cccc(c1)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)COC(=O)C 741457 CHEMBL1317573 0 453.45 -.65 238.05 11 4 1 8 N 2.8 1.42 -.1 -4.89 1 30 .22 12 5 1 453.0413 ACID C16H15N5O7S2 Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)C=C 742034 CHEMBL1318150 Aspoxicillin 0 493.53 -4.04 216.46 9 6 1 8 N 2.44 5.87 -.2 -3.77 1 34 .19 12 7 2 493.1631 ACID C21H27N5O7S CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccc(O)cc3 742806 CHEMBL1318922 0 501 .82 209.14 9 2 1 7 N 2.61 .19 -.25 -3.97 2 31 .41 10 2 0 500.0162 ACID C17H17ClN6O4S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4ncc(Cl)c4C)C3=O)C(=O)O)s1 745642 CHEMBL1321758 0 403.47 5.16 48 4 0 1 6 N 4.83 4.83 3 30 .53 5 0 1 403.1784 NEUTRAL C25H25NO4 COc1ccc(cc1OC)C2C(Oc3ccccc3)C(=O)N2c4cc(C)ccc4C 745949 CHEMBL1322065 0 451.49 4.87 57.23 5 0 0 8 N 4.61 4.61 3 33 .46 6 0 0 451.1795 NEUTRAL C26H26FNO5 COc1cc(cc(OC)c1OC)C2C(Oc3ccccc3C)C(=O)N2Cc4ccc(F)cc4 746603 CHEMBL1322719 0 481.52 1.87 153.32 8 2 0 6 N 12.15 6.81 3.62 3.54 2 34 .47 9 3 0 481.1308 NEUTRAL C24H23N3O6S CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]4OC(=O)c5ccccc45 750281 CHEMBL1326397 0 551.01 1.7 209.14 9 2 1 8 N 2.61 -.06 -3.78 2 34 .36 10 2 0 550.013 ACID C18H17ClF2N6O4S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4nc(C(F)F)c(Cl)c4C)C3=O)C(=O)O)s1 750294 CHEMBL1326410 0 472.54 1 180.9 9 2 0 7 N 2.63 .67 1.18 -2.54 2 32 .44 10 2 0 472.0987 ACID C20H20N6O4S2 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C4CC4c5ccccc5)C3=O)C(=O)O 754925 CHEMBL1331041 0 423.43 4.38 57.23 5 0 0 7 N 4.07 4.07 3 31 .53 6 0 0 423.1482 NEUTRAL C24H22FNO5 COc1ccc(OC2C(N(C2=O)c3ccc(F)cc3)c4ccc(OC)c(OC)c4)cc1 755803 CHEMBL1331919 0 645.67 -.79 270.86 13 4 2 9 N 2.62 .67 -1.11 -4.82 2 44 .15 17 4 1 645.1424 ACID C25H27N9O8S2 CCN1CCN(C(=O)NC(C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O 756086 CHEMBL1332202 0 523.56 .71 256.25 11 3 2 9 N 2.63 1.7 1.66 -2.1 2 34 .23 12 4 1 523.029 ACID C19H17N5O7S3 CO\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)/c4csc(N)n4 759432 CHEMBL1335548 0 236.27 .91 49.85 3 0 0 2 Y 1.01 1.01 0 17 .53 5 0 0 236.1161 NEUTRAL C12H16N2O3 CCOC(=O)N1[C@@H]2C=C(C)[C@@H]2[C@@H]3[C@@H](C)C(=O)N13 762819 CHEMBL1338935 0 419.44 4.61 55.84 4 0 0 8 N 5.01 5.01 3 31 .4 5 0 0 419.1533 NEUTRAL C25H22FNO4 COC(=O)c1ccc(cc1)C2C(Oc3ccccc3)C(=O)N2CCc4ccc(F)cc4 765474 CHEMBL1341590 0 541.36 2.79 160.68 8 2 1 9 N 2.67 1.56 -2.15 2 35 .36 10 2 0 540.0161 ACID C22H18Cl2N2O8S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)c3oc(COc4cccc(Cl)c4Cl)cc3)C2=O)C(=O)O 766614 CHEMBL1342730 0 467.88 4.16 131.75 5 0 0 4 N 3.66 3.66 3 32 .25 8 0 0 467.0343 NEUTRAL C22H14ClN3O5S Cc1c(Cl)cccc1N2C(C(N3C(=O)c4cccc(c4C3=O)[N+](=O)[O-])C2=O)c5cccs5 773799 CHEMBL1349915 0 526.54 .91 198.72 10 2 1 9 N 2.62 .67 -.43 -4.14 2 35 .35 12 2 1 526.1017 ACID C19H20F2N8O4S2 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)Cn4nc(cc4C5CC5)C(F)F)C3=O)C(=O)O 776964 CHEMBL1353080 0 417.45 4.3 57.23 5 0 0 7 N 4.47 4.47 3 31 .54 6 0 0 417.1576 NEUTRAL C25H23NO5 COc1ccc(CCN2C(C(Oc3ccccc3)C2=O)c4ccc5OCOc5c4)cc1 778028 CHEMBL1354144 0 232.23 -2.15 102.96 5 0 0 1 N 2.62 .39 -3.33 0 15 .48 6 0 0 232.028 ACID C8H10NO5S CC1(C)C(N2C(CC2=O)[S+]1(=O)[O-])C(=O)[O-] 778767 CHEMBL1354883 0 346.36 2.63 108.64 5 0 0 4 N 2.59 2.59 2 24 .48 7 0 0 346.0623 NEUTRAL C16H14N2O5S C[C@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3 784334 CHEMBL1360450 0 435.43 -1.04 238.19 11 4 1 7 N -.24 1.34 .49 -4.32 1 28 .17 13 5 1 435.0519 ACID C13H17N5O8S2 CC1C(NC(=O)\C(=N\OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O 785181 CHEMBL1361297 0 367.81 -2.33 138.03 6 3 0 4 N 1.95 6.84 .14 -3.01 1 24 .51 7 4 0 367.0394 ACID C15H14ClN3O4S N[C@H](C(=O)N[C@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 785559 CHEMBL1361675 0 407.48 4.82 76.23 4 0 0 5 N 3.41 3.41 3 29 .57 5 0 0 407.1191 NEUTRAL C23H21NO4S Cc1ccccc1OC2C(N(Cc3ccc4OCOc4c3)C2=O)c5sccc5C 787895 CHEMBL1364011 0 534.95 .82 198.72 10 2 1 8 N 2.62 .67 -.26 -3.97 2 34 .36 12 2 1 534.0471 ACID C17H17ClF2N8O4S2 Cc1c(Cl)c(nn1CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)C(F)F 789452 CHEMBL1365568 0 480.58 .43 209.14 9 2 0 7 N 2.6 2.7 -1.26 -4.98 2 31 .42 10 2 0 480.0708 ACID C18H20N6O4S3 Cc1cc(C)n(CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnc(C)s4)n1 791519 CHEMBL1367635 0 365.4 -2.54 158.26 7 4 0 4 N 2.44 7.14 .88 -2.32 1 25 .43 8 5 0 365.1045 ACID C16H19N3O5S CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 793408 CHEMBL1369524 0 433.5 5.15 57.23 5 0 1 7 N 4.72 4.72 3 32 .48 6 0 1 433.1889 NEUTRAL C26H27NO5 COc1ccc(OC2C(N(C2=O)c3cc(C)ccc3C)c4ccc(OC)c(OC)c4)cc1 794196 CHEMBL1370312 0 341.43 -2.09 138.03 6 3 0 3 N 2.45 7.36 1.21 -2.05 0 23 .5 7 4 0 341.1409 ACID C15H23N3O4S CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@@H]1C(=O)O 794587 CHEMBL1370703 0 371.43 4.4 46.61 3 0 0 6 N 4.63 4.63 3 28 .48 4 0 0 371.1521 NEUTRAL C24H21NO3 CCOC(=O)c1ccc(cc1)N2[C@@H]([C@@H](C2=O)c3ccccc3)c4ccccc4 797530 CHEMBL1373646 0 498.97 .56 198.72 10 2 0 7 N 2.62 .67 -.1 -3.81 2 32 .4 12 2 1 498.0659 ACID C17H19ClN8O4S2 CC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)n4cc(Cl)c(C)n4 799290 CHEMBL1375406 0 416.94 4.05 50.8 4 1 0 10 N 8.96 4.83 3.28 2 29 .47 5 1 0 416.1867 BASE C23H29ClN2O3 CC(C)OCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c3ccccc3C 799903 CHEMBL1376019 0 446.56 3.34 110.24 6 1 0 8 N 12.05 5.51 5.51 1 31 .48 7 1 0 446.1875 NEUTRAL C23H30N2O5S CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCC4CCCCC4 803350 CHEMBL1379466 0 301.38 1.57 52.65 3 1 0 4 N 2.87 .57 .57 1 22 .86 5 1 0 301.179 NEUTRAL C17H23N3O2 CN(C)c1ccc(cc1)C(=O)NC2(CCCC2)N3CCC3=O 804548 CHEMBL1380664 0 380.22 4.53 66.84 4 1 0 4 N 2.9 4.93 1.25 2 25 .79 5 1 0 379.0378 ACID C18H15Cl2NO4 Cc1cccc(N2C(C(Oc3ccc(Cl)cc3Cl)C2=O)C(=O)O)c1C 806558 CHEMBL1382674 0 515.03 1.1 209.14 9 2 1 7 N 2.61 .66 -.25 -3.97 2 32 .4 10 2 0 514.0318 ACID C18H19ClN6O4S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4nc(C)c(Cl)c4C)C3=O)C(=O)O)s1 806962 CHEMBL1383078 0 470.93 .72 156.13 8 2 0 8 N 2.68 1.04 -.09 -3.8 1 31 .42 10 2 0 470.1027 ACID C19H23ClN4O6S CC(Cn1nc(C)c(Cl)c1C)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)COC(=O)C 811655 CHEMBL1387771 0 325.36 2.9 55.84 4 0 0 5 N 3.64 3.64 2 24 .63 5 0 0 325.1314 NEUTRAL C19H19NO4 COc1ccc(cc1)N2C(C(OC(=O)C)C2=O)c3ccc(C)cc3 816385 CHEMBL1392501 0 442.87 .3 156.13 8 2 0 8 N 2.68 -.09 -3.79 1 29 .43 10 2 0 442.0714 ACID C17H19ClN4O6S CC(Cn1cc(Cl)cn1)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)COC(=O)C 818830 CHEMBL1394946 0 396.42 3.54 108.64 5 0 0 4 N 3.77 3.77 3 28 .38 7 0 0 396.078 NEUTRAL C20H16N2O5S CC1[C@@H](N(C1=O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc4ccccc4c3 819696 CHEMBL1395812 0 484.61 5.39 75.15 5 0 1 9 N 4.93 5.12 5.12 3 35 .3 5 0 1 484.1821 NEUTRAL C29H28N2O3S CC1=C(N2[C@H](SC1)[C@H](N(Cc3ccccc3)Cc4ccccc4)C2=O)C(=O)OCc5ccccc5 819777 CHEMBL1395893 0 349.4 -2.28 138.03 6 3 0 4 N 3.12 7.37 .48 -2.52 0 24 .39 7 4 0 349.1096 ACID C16H19N3O4S CC1=C(N2[C@@H](SC1)[C@H](NC(=O)[C@@H](N)C3=CCC=CC3)C2=O)C(=O)O 820724 CHEMBL1396840 0 336.34 1.34 112.01 5 2 0 3 N 3.12 .67 -2.98 1 23 .81 6 2 0 336.058 ACID C15H13FN2O4S CC1=C(N2C(SC1)C(NC(=O)c3ccc(F)cc3)C2=O)C(=O)O 821228 CHEMBL1397344 0 519.55 -3.24 244.23 12 4 2 10 N 2.52 8.98 -.36 -3.87 2 35 .18 13 5 1 519.0995 ZWITTERION C20H21N7O6S2 NCc1ccccc1CC(=O)N[C@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O 821466 CHEMBL1397582 0 422.45 4.15 108.64 5 0 0 5 N 4.34 4.34 3 30 .35 7 0 0 422.0936 NEUTRAL C22H18N2O5S C[C@@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccccc2[N+](=O)[O-])c3ccc(cc3)c4ccccc4 822391 CHEMBL1398507 0 453.87 2.51 138.04 6 2 0 4 N 2.44 2.89 -.84 2 30 .68 8 2 0 453.0561 ACID C19H17ClFN3O5S Cc1onc(c1C(=O)N[C@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)c4c(F)cccc4Cl 822473 CHEMBL1398589 0 554.58 -.27 291.31 15 4 2 8 N 2.59 1.7 -.54 -5.32 1 36 .18 15 5 1 554.0461 ACID C18H18N8O7S3 CO\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CSC3=NC(=O)C(=NN3C)O)\c4csc(N)n4 824352 CHEMBL1400468 0 491.53 4.36 83.53 7 0 0 11 N 4.26 4.26 3 36 .29 8 0 0 491.1944 NEUTRAL C28H29NO7 COC(=O)c1ccc(cc1)C2C(Oc3ccc(OC)cc3)C(=O)N2CCc4ccc(OC)c(OC)c4 825538 CHEMBL1401654 0 338.4 3.06 69.64 3 2 0 5 N 9.54 1.66 1.21 1.2 2 25 .82 5 2 0 338.163 NEUTRAL C20H22N2O3 CCc1cccc(C)c1NC(=O)C(N2CCC2=O)c3ccc(O)cc3 827716 CHEMBL1403832 0 367.36 1.15 87.22 5 0 0 3 N .19 .19 1 27 .59 8 0 0 367.1168 NEUTRAL C19H17N3O5 CCOC(=O)N1C=CC(=C[C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N12)C 827762 CHEMBL1403878 0 464.49 1.08 156.77 9 2 0 10 N 2.67 .99 -2.72 1 32 .38 10 2 0 464.1253 ACID C21H24N2O8S CCOc1ccc(cc1OCC)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)COC(=O)C 830611 CHEMBL1406727 0 370.81 1.02 129.83 6 2 0 3 N 3.1 .56 -3.09 1 24 .76 8 2 0 370.0503 ACID C14H15ClN4O4S CC1=C(N2C(SC1)C(NC(=O)c3nn(C)c(C)c3Cl)C2=O)C(=O)O 832867 CHEMBL1408983 0 421.46 4.89 48 4 0 0 7 N 4.44 4.44 3 31 .51 5 0 0 421.1689 NEUTRAL C25H24FNO4 COc1ccc(cc1OC)C2C(Oc3ccccc3C)C(=O)N2Cc4ccc(F)cc4 833812 CHEMBL1409928 0 358.86 4.26 41.57 3 1 0 7 N 9.38 4.97 3.02 2 25 .59 4 1 0 358.1448 BASE C20H23ClN2O2 CCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c3ccccc3C 844161 CHEMBL1420277 0 283.32 2.52 49.77 3 1 0 3 Y 11.96 2.87 2.87 2 21 .88 4 1 0 283.1208 NEUTRAL C17H17NO3 COc1ccc(cc1)N2C(C(O)C2=O)c3ccc(C)cc3 845973 CHEMBL1422089 0 353.33 .7 87.22 5 0 0 3 N -.23 -.23 1 26 .59 8 0 0 353.1012 NEUTRAL C18H15N3O5 CCOC(=O)N1C=CC=C[C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N12 846137 CHEMBL1422253 0 478.85 .61 156.13 8 2 0 8 N 2.67 -.61 -4.32 1 31 .41 10 2 0 478.0525 ACID C17H17ClF2N4O6S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)Cn3nc(C(F)F)c(Cl)c3C)C2=O)C(=O)O 846141 CHEMBL1422257 0 405.42 4.52 48 4 0 0 6 N 4.67 4.67 3 30 .57 5 0 0 405.1376 NEUTRAL C24H20FNO4 Fc1ccc(CCN2C(C(Oc3ccccc3)C2=O)c4ccc5OCOc5c4)cc1 846905 CHEMBL1423021 0 431.48 4.79 57.23 5 0 0 7 N 4.99 4.99 3 32 .5 6 0 0 431.1733 NEUTRAL C26H25NO5 COc1ccc(CCN2C(C(Oc3ccccc3C)C2=O)c4ccc5OCOc5c4)cc1 850669 CHEMBL1426785 0 328.34 -.23 149.31 7 3 0 6 N 3.13 -.5 -5.24 0 22 .57 8 3 0 328.0729 ACID C13H16N2O6S CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(=O)O)C2=O)C(=O)O 852463 CHEMBL1428579 0 328.34 -.23 149.31 7 3 0 6 N 3.13 -.5 -5.24 0 22 .57 8 3 0 328.0729 ACID C13H16N2O6S CC1=C(N2C(SC1)C(NC(=O)CCCC(=O)O)C2=O)C(=O)O 855759 CHEMBL1431875 0 529.39 .16 198.72 10 2 1 7 N 2.62 .67 -.79 -4.5 2 31 .37 12 2 1 527.9998 ACID C16H17BrN8O4S2 Cc1nn(CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)cc1Br 857836 CHEMBL1433952 0 365.4 -2.54 158.26 7 4 0 4 N 2.44 7.14 .88 -2.32 1 25 .43 8 5 0 365.1045 ACID C16H19N3O5S CC1(C)S[C@H]2C(NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O 860087 CHEMBL1436203 0 366.78 2.84 108.64 5 0 0 4 N 2.4 2.4 2 24 .47 7 0 0 366.0077 NEUTRAL C15H11ClN2O5S [O-][N+](=O)c1ccccc1S(=O)(=O)N2[C@H](CC2=O)c3ccccc3Cl 860141 CHEMBL1436257 0 334.39 1.12 112.01 5 2 0 4 N 2.45 1.92 -1.81 1 23 .8 6 2 0 334.0987 ACID C16H18N2O4S CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O 864846 CHEMBL1440962 0 352.79 1.8 112.01 5 2 0 3 N 3.12 .79 -2.86 1 23 .81 6 2 0 352.0285 ACID C15H13ClN2O4S CC1=C(N2C(SC1)C(NC(=O)c3ccccc3Cl)C2=O)C(=O)O 865535 CHEMBL1441651 0 356.78 .87 129.83 6 2 0 3 N 3.1 .71 -2.94 1 23 .77 8 2 0 356.0346 ACID C13H13ClN4O4S CC1=C(N2C(SC1)C(NC(=O)c3nn(C)cc3Cl)C2=O)C(=O)O 869221 CHEMBL1445337 0 336.37 .56 129.83 6 2 0 4 N 3.11 .35 -3.3 1 23 .77 8 2 0 336.0892 ACID C14H16N4O4S CCn1ccc(n1)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)C 870309 CHEMBL1446425 0 381.42 3.26 57.23 5 0 0 5 N 3.09 3.09 2 28 .74 6 0 0 381.1576 NEUTRAL C22H23NO5 Cc1ccccc1OC2C(N(CC3CCCO3)C2=O)c4ccc5OCOc5c4 872708 CHEMBL1448824 0 458.51 -.65 190.05 6 2 0 7 N 2.41 -3.52 -2.92 2 31 .41 9 3 0 458.0719 ACID C20H18N4O5S2 NC(=O)c1cc[n+](CC2=C(N3[C@@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)[O-])cc1 879185 CHEMBL1455301 0 409.43 4.63 60.77 3 2 0 6 N 9.72 3.96 3.96 3 30 .58 4 2 0 409.1489 NEUTRAL C24H21F2NO3 OC(CCC1C(N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 880008 CHEMBL1456124 0 395.41 .12 208.59 9 3 0 6 N 2.8 1.12 -1.76 -5.46 1 26 .44 10 4 0 395.0358 ACID C14H13N5O5S2 Nc1nc(cs1)C(N=O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 880832 CHEMBL1456948 0 456.9 .26 156.13 8 2 0 8 N 2.68 1.03 -.45 -4.15 1 30 .42 10 2 0 456.087 ACID C18H21ClN4O6S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCn3nc(C)c(Cl)c3C)C2=O)C(=O)O 885325 CHEMBL1461441 0 388.89 3.32 50.8 4 1 0 9 N 9.02 3.97 2.35 2 27 .53 5 1 0 388.1554 BASE C21H25ClN2O3 COCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c3ccccc3C 887111 CHEMBL1463227 0 467.49 4.37 66.46 6 0 0 9 N 3.96 3.96 3 34 .44 7 0 0 467.1744 NEUTRAL C26H26FNO6 COc1ccc(OC2C(N(Cc3ccc(F)cc3)C2=O)c4cc(OC)c(OC)c(OC)c4)cc1 890140 CHEMBL1466256 0 506.91 2.12 160.68 8 2 1 9 N 2.67 1.06 -2.65 2 34 .39 10 2 0 506.0551 ACID C22H19ClN2O8S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)c3oc(COc4ccc(Cl)cc4)cc3)C2=O)C(=O)O 895699 CHEMBL1471815 0 322.4 3.3 49.41 2 1 0 5 N 13.35 1.65 1.8 1.8 2 24 .86 4 1 0 322.1681 NEUTRAL C20H22N2O2 CCc1cccc(C)c1NC(=O)C(N2CCC2=O)c3ccccc3 897792 CHEMBL1473908 0 349.4 -2.3 138.03 6 3 0 4 N 2.44 6.81 1.48 -1.84 1 24 .52 7 4 0 349.1096 ACID C16H19N3O4S CC1(C)S[C@H]2[C@@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 898162 CHEMBL1474278 0 272.28 -3.75 135.22 7 2 0 4 N 2.59 4.88 -1.87 -5.55 0 18 .4 7 3 0 272.0467 ACID C10H12N2O5S CC(=O)OCC1=C(N2[C@@H](SC1)[C@H](N)C2=O)C(=O)O 898802 CHEMBL1474918 0 367.81 -2.33 138.03 6 3 0 4 N 1.95 6.84 .14 -3.01 1 24 .51 7 4 0 367.0394 ACID C15H14ClN3O4S NC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 900996 CHEMBL1477112 0 378.44 1.93 121.24 6 2 0 6 N 2.44 2.8 -.92 1 26 .73 7 2 0 378.1249 ACID C18H22N2O5S CCC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O 903102 CHEMBL1479218 0 461.51 4.77 66.46 6 0 0 8 N 4.56 4.56 3 34 .45 7 0 0 461.1838 NEUTRAL C27H27NO6 COc1ccc(CCN2C(C(Oc3ccccc3C)C2=O)c4ccc5OCOc5c4)cc1OC 905178 CHEMBL1481294 0 477.51 4.27 75.69 7 0 0 9 N 3.92 3.92 3 35 .43 8 0 0 477.1788 NEUTRAL C27H27NO7 COc1ccc(OC2C(N(CCc3ccc(OC)c(OC)c3)C2=O)c4ccc5OCOc5c4)cc1 905424 CHEMBL1481540 0 418.46 1.16 138.3 7 2 0 8 N 2.68 1.27 -2.43 1 29 .48 8 2 0 418.1199 ACID C20H22N2O6S CC(CC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)c3ccccc3 906859 CHEMBL1482975 0 548.58 2.01 209.14 9 2 1 8 N 2.61 .56 -3.15 2 35 .36 10 2 0 548.0582 ACID C19H19F3N6O4S3 CC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnc(C)s3)n4nc(cc4C)C(F)(F)F 907665 CHEMBL1483781 0 478.57 1.34 200.55 9 2 0 8 N 2.61 .87 -2.85 2 31 .41 9 2 0 478.0439 ACID C19H18N4O5S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)COc4ccccc4)C3=O)C(=O)O)s1 909560 CHEMBL1485676 0 423.48 4.31 85.47 5 0 0 6 N 2.77 2.77 3 30 .55 6 0 0 423.114 NEUTRAL C23H21NO5S COc1ccc(OC2C(N(Cc3ccc4OCOc4c3)C2=O)c5sccc5C)cc1 911577 CHEMBL1487693 0 461.51 4.37 74.3 6 0 0 10 N 4.37 4.37 3 34 .33 7 0 0 461.1838 NEUTRAL C27H27NO6 COC(=O)c1ccc(cc1)C2C(Oc3ccccc3)C(=O)N2CCc4ccc(OC)c(OC)c4 913011 CHEMBL1489127 0 349.4 -2.28 138.03 6 3 0 4 N 3.12 7.37 .48 -2.52 0 24 .39 7 4 0 349.1096 ACID C16H19N3O4S CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)C3=CCC=CC3)C2=O)C(=O)O 916269 CHEMBL1492385 0 410.42 -.54 216.46 9 4 0 6 N 2.99 3.75 -3.19 -7.94 1 27 .35 10 5 0 410.0355 ACID C15H14N4O6S2 Nc1nc(cs1)\C(=C\CC(=O)O)\C(=O)NC2C3SCC=C(N3C2=O)C(=O)O 920863 CHEMBL1496979 0 347.39 -2.26 138.03 6 3 0 4 N 3.12 6.84 .35 -2.94 1 24 .53 7 4 0 347.094 ACID C16H17N3O4S CC1=C(N2[C@@H](SC1)[C@H](NC(=O)[C@@H](N)c3ccccc3)C2=O)C(=O)O 927132 CHEMBL1503248 0 518.97 2.58 191.33 8 2 1 6 N 2.59 1.68 -2.04 2 32 .33 8 2 0 517.9756 ACID C18H13ClF2N4O4S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)c4cc(F)c(F)cc4Cl)C3=O)C(=O)O)s1 930151 CHEMBL1506267 0 463.76 2.99 101.01 5 1 0 7 N 13.72 2.78 2.78 1 28 .38 6 1 0 461.9975 NEUTRAL C18H17Cl3N2O4S CC1=C(N2C(SC1)C(NC(=O)Cc3ccccc3)C2=O)C(=O)OCC(Cl)(Cl)Cl 933253 CHEMBL1509369 0 344.38 1.23 112.01 5 2 0 5 N 2.82 -.23 -3.92 1 24 .78 6 2 0 344.0831 ACID C17H16N2O4S OC(=O)C1=C(CSC2C(NC(=O)Cc3ccccc3)C(=O)N12)C=C 934350 CHEMBL1510466 0 376.49 4.66 49.41 2 1 0 4 N 1.83 4.04 4.04 2 28 .79 4 1 0 376.2151 NEUTRAL C24H28N2O2 Cc1cccc(C)c1NC(=O)C2(CCCCC2)N3C(CC3=O)c4ccccc4 935549 CHEMBL1511665 0 520.94 2.61 160.68 8 2 1 9 N 2.67 1.43 -2.29 2 35 .38 10 2 0 520.0707 ACID C23H21ClN2O8S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)c3oc(COc4c(C)cccc4Cl)cc3)C2=O)C(=O)O 935728 CHEMBL1511844 0 531.54 -3.56 227.39 9 2 1 8 N .29 -5.99 -6.39 2 36 .2 12 3 1 531.0644 ACID C22H19N4O8S2 NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])C3=O)C(=O)[O-])cc1 936830 CHEMBL1512946 0 525.63 -3.56 251.3 12 3 2 10 N 2.57 8.02 .23 -2.36 2 34 .2 13 4 1 525.1035 ACID C18H23N9O4S3 CN(C)CCn1nnnc1SCC2=C(N3[C@@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 938619 CHEMBL1514735 0 620.72 1.93 257.17 12 2 2 12 N 8.08 3.3 3.35 3.26 2 41 .11 13 3 1 620.1182 NEUTRAL C25H28N6O7S3 CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C=C/c3scnc3C)\c4csc(N)n4 939409 CHEMBL1515525 0 619.71 4.46 157.69 8 1 1 10 N 12.05 6.19 6.19 4 43 .2 10 1 0 619.1447 NEUTRAL C31H29N3O7S2 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCc4cc5ccccc5n4S(=O)(=O)c6ccccc6 939512 CHEMBL1515628 0 299.35 -1.62 139.02 6 4 0 7 N 4.29 10.62 -2.95 -5.45 0 20 .19 7 4 0 299.094 ZWITTERION C12H17N3O4S C[C@H](O)[C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N 939517 CHEMBL1515633 0 408.43 3.69 108.64 5 0 0 5 N 3.81 3.81 3 29 .36 7 0 0 408.078 NEUTRAL C21H16N2O5S [O-][N+](=O)c1ccccc1S(=O)(=O)N2[C@H](CC2=O)c3ccc(cc3)c4ccccc4 939789 CHEMBL1515905 0 422.45 4.15 108.64 5 0 0 5 N 4.34 4.34 3 30 .35 7 0 0 422.0936 NEUTRAL C22H18N2O5S C[C@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccccc2[N+](=O)[O-])c3ccc(cc3)c4ccccc4 940280 CHEMBL1516396 0 529.39 .36 198.72 10 2 1 7 N 2.62 .67 -.47 -4.18 2 31 .37 12 2 1 527.9998 ACID C16H17BrN8O4S2 CC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)n4cc(Br)cn4 943720 CHEMBL1519836 0 364.22 4.55 46.61 3 0 0 4 N 4.51 4.51 2 24 .59 4 0 0 363.0429 NEUTRAL C18H15Cl2NO3 Cc1cccc(N2C(C=O)C(Oc3ccc(Cl)cc3Cl)C2=O)c1C 944130 CHEMBL1520246 0 363.39 -2.5 158.26 7 4 0 4 N 3.12 7.17 -.25 -3.4 1 25 .43 8 5 0 363.0889 ACID C16H17N3O5S CC1=C(N2[C@@H](SC1)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C2=O)C(=O)O 947224 CHEMBL1523340 0 354.33 1.54 112.01 5 2 0 3 N 3.11 .45 -3.2 1 24 .8 6 2 0 354.0486 ACID C15H12F2N2O4S CC1=C(N2C(SC1)C(NC(=O)c3c(F)cccc3F)C2=O)C(=O)O 948304 CHEMBL1524420 0 516.57 1.03 209.14 9 2 1 8 N 2.61 .12 -.92 -4.63 2 33 .38 10 2 0 516.052 ACID C18H18F2N6O4S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4nc(cc4C)C(F)F)C3=O)C(=O)O)s1 949067 CHEMBL1525183 0 439.57 2.78 113.81 8 0 0 8 N 8.11 1.38 .62 0 30 .19 8 0 0 439.2141 NEUTRAL C21H33N3O5S CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C/N3CCCCCC3)C2=O 949908 CHEMBL1526024 0 285.32 -.32 112.37 6 2 0 3 N 4 -1.09 -4.3 0 19 .69 6 2 0 285.0671 ACID C12H15NO5S C[C@@H](O)[C@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)[C@H]3CCCO3 956430 CHEMBL1532546 0 484.52 1.92 191.33 8 2 0 6 N 2.6 1.11 -2.61 2 31 .46 8 2 0 484.0145 ACID C18H14F2N4O4S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)c4cccc(F)c4F)C3=O)C(=O)O)s1 959111 CHEMBL1535227 0 409.45 3.83 85.47 5 0 0 6 N 2.64 2.64 3 29 .58 6 0 0 409.0984 NEUTRAL C22H19NO5S COc1ccc(OC2C(N(Cc3ccc4OCOc4c3)C2=O)c5cccs5)cc1 959504 CHEMBL1535620 0 222.24 .45 49.85 3 0 0 2 Y .47 .47 0 16 .5 5 0 0 222.1004 NEUTRAL C11H14N2O3 CCOC(=O)N1C2C=C(C)[C@@H]2[C@@H]3CC(=O)N13 961426 CHEMBL1537542 0 500.5 .15 198.72 10 2 1 8 N 2.62 .67 -1.12 -4.83 2 33 .37 12 2 1 500.086 ACID C17H18F2N8O4S2 Cc1cc(nn1CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)C(F)F 961862 CHEMBL1537978 0 472.49 3.71 85.38 6 0 0 6 N 3.01 3.01 3 35 .4 8 0 0 472.1634 NEUTRAL C27H24N2O6 COc1cc(cc(OC)c1OC)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5cccc(C)c5 966147 CHEMBL1542263 0 484.94 .27 198.72 10 2 0 7 N 2.62 .67 -.09 -3.8 2 31 .41 12 2 1 484.0503 ACID C16H17ClN8O4S2 CC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)n4cc(Cl)cn4 967924 CHEMBL1544040 0 401.84 3.44 57.23 5 0 0 5 N 3.33 3.33 2 28 .72 6 0 0 401.103 NEUTRAL C21H20ClNO5 Clc1ccc(OC2C(N(CC3CCCO3)C2=O)c4ccc5OCOc5c4)cc1 968552 CHEMBL1544668 0 475.53 4.86 74.3 6 0 0 10 N 4.9 4.9 3 35 .31 7 0 0 475.1995 NEUTRAL C28H29NO6 COC(=O)c1ccc(cc1)C2C(Oc3ccccc3C)C(=O)N2CCc4ccc(OC)c(OC)c4 969026 CHEMBL1545142 0 322.34 .21 129.83 6 2 0 3 N 3.11 -.16 -3.81 1 22 .77 8 2 0 322.0736 ACID C13H14N4O4S CC1=C(N2C(SC1)C(NC(=O)c3ccn(C)n3)C2=O)C(=O)O 969073 CHEMBL1545189 0 484.94 -.07 198.72 10 2 0 7 N 2.62 .67 -.45 -4.16 2 31 .4 12 2 1 484.0503 ACID C16H17ClN8O4S2 Cc1c(Cl)cnn1CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C 969571 CHEMBL1545687 0 352.43 2.42 42.01 4 0 0 5 N 6.29 2.14 2.1 2 26 .78 5 0 0 352.1787 NEUTRAL C21H24N2O3 COc1ccc(cc1)C2C(CN3CCOCC3)C(=O)N2c4ccccc4 970887 CHEMBL1547003 0 433.5 5.15 57.23 5 0 1 7 N 5.38 5.38 3 32 .48 6 0 1 433.1889 NEUTRAL C26H27NO5 COc1ccc(OC2C(N(C2=O)c3ccc(C)c(C)c3)c4ccc(OC)c(OC)c4)cc1 971827 CHEMBL1547943 0 437.46 4.39 57.23 5 0 0 8 N 3.8 3.8 3 32 .49 6 0 0 437.1639 NEUTRAL C25H24FNO5 COc1ccc(OC2C(N(Cc3ccc(F)cc3)C2=O)c4ccc(OC)c(OC)c4)cc1 973535 CHEMBL1549651 0 364.42 1.15 110.24 6 1 0 6 N 12.07 3.03 3.03 1 25 .6 7 1 0 364.1093 NEUTRAL C17H20N2O5S COC(=O)C1N2[C@H](SC1(C)C)[C@H](NC(=O)COc3ccccc3)C2=O 975649 CHEMBL1551765 0 438.5 2.78 110.24 6 1 0 8 N 12.27 3.39 3.39 2 31 .5 7 1 0 438.1249 NEUTRAL C23H22N2O5S CC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)OCc4ccccc4 977133 CHEMBL1553249 0 435.43 -1.04 238.19 11 4 1 7 N -.24 1.34 .49 -4.32 1 28 .17 13 5 1 435.0519 ACID C13H17N5O8S2 C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O 977496 CHEMBL1553612 0 506.59 4.88 67.87 4 1 1 9 N 1.1 5.51 5.51 4 38 .33 6 1 0 506.2206 NEUTRAL C32H30N2O4 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)[C@H]3[C@@H](C(=O)N3Cc4ccccc4)c5ccccc5 978432 CHEMBL1554548 0 266.34 2.73 46.33 2 1 0 2 Y 6.19 3.69 3.69 2 20 .85 3 2 0 266.1419 NEUTRAL C17H18N2O Cc1ccc(cc1)C2C(N)C(=O)N2c3ccc(C)cc3 979697 CHEMBL1555813 0 363.39 -2.5 158.26 7 4 0 4 N 3.12 7.17 -.25 -3.4 1 25 .43 8 5 0 363.0889 ACID C16H17N3O5S CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc(O)cc3)C2=O)C(=O)O 986599 CHEMBL1562715 0 265.35 4.08 20.31 1 0 0 4 N 4.55 4.55 2 20 .76 2 0 0 265.1467 NEUTRAL C18H19NO CCCC1C(N(C1=O)c2ccccc2)c3ccccc3 993956 CHEMBL1570072 0 336.43 2.93 32.78 3 0 0 4 N 6.29 3.07 3.03 2 25 .81 4 0 0 336.1838 NEUTRAL C21H24N2O2 Cc1ccc(cc1)N2C(C(CN3CCOCC3)C2=O)c4ccccc4 994622 CHEMBL1570738 0 368.79 .89 121.24 6 2 0 5 N 1.95 1.21 -2.53 1 24 .74 7 2 0 368.0234 ACID C15H13ClN2O5S OC(=O)C1=C(Cl)CSC2C(NC(=O)COc3ccccc3)C(=O)N12 1006779 CHEMBL1582895 0 581.36 2.19 156.13 8 2 1 10 N 2.68 1.64 -2.06 1 35 .32 10 2 0 580.0239 ACID C20H20BrF3N4O6S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCn3nc(c(Br)c3C4CC4)C(F)(F)F)C2=O)C(=O)O 1007686 CHEMBL1583802 0 476.59 2.48 191.33 8 2 0 6 N 2.61 1.51 -2.21 2 31 .47 8 2 0 476.0647 ACID C20H20N4O4S3 Cc1cc(C)cc(c1)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnc(C)s4 1010100 CHEMBL1586216 0 372.89 4.32 41.57 3 1 0 6 N 9.38 5.22 3.27 2 26 .77 4 1 0 372.1605 BASE C21H25ClN2O2 Cc1ccccc1N2C(CNC(C)(C)C)C(Oc3ccc(Cl)cc3)C2=O 1014139 CHEMBL1590255 0 325.43 1.19 98.51 6 1 0 3 N 9.04 2.33 -.2 0 22 .48 6 1 0 325.146 BASE C15H23N3O3S CC1(C)S[C@@H]2[C@@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O 1015108 CHEMBL1591224 0 249.31 3.28 20.31 1 0 0 1 N .22 3.56 3.56 2 19 .71 2 0 0 249.1154 NEUTRAL C17H15NO O=C1C2CCc3ccccc3C2N1c4ccccc4 1015253 CHEMBL1591369 0 424.4 .46 147.54 8 2 0 8 N 2.68 .61 -3.1 1 29 .45 9 2 0 424.074 ACID C18H17FN2O7S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)COc3ccc(F)cc3)C2=O)C(=O)O 1015734 CHEMBL1591850 0 300.29 -1.19 130.84 7 1 0 3 N 2.33 .85 .6 -3.13 1 20 .69 9 1 0 300.0528 ACID C10H12N4O5S CC1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)[S+]1(=O)[O-])C(=O)O 1018068 CHEMBL1594184 0 320.43 3.7 23.55 2 0 0 4 N 9.42 4.12 2.07 2 24 .8 3 0 0 320.1889 BASE C21H24N2O Cc1ccc(cc1)N2C(C(CN3CCCC3)C2=O)c4ccccc4 1019593 CHEMBL1595709 0 465.52 1.4 162.56 9 2 0 10 N 12.16 6.81 3.52 3.44 1 32 .3 10 3 0 465.157 NEUTRAL C21H27N3O7S CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@@H](N)c3ccccc3)C2=O 1020762 CHEMBL1596878 0 367.34 .1 175.65 8 2 0 4 N 3.1 -.19 -3.84 1 25 .43 11 2 1 367.0587 ACID C13H13N5O6S CC1=C(N2C(SC1)C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C2=O)C(=O)O 1024164 CHEMBL1600280 0 394.37 .63 138.3 7 2 0 6 N 2.67 .4 -3.31 1 27 .53 8 2 0 394.0635 ACID C17H15FN2O6S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)c3ccc(F)cc3)C2=O)C(=O)O 1029901 CHEMBL1606017 0 449.47 4.59 65.06 5 0 0 9 N 4.89 4.89 3 33 .35 6 0 0 449.1639 NEUTRAL C26H24FNO5 COC(=O)c1ccc(cc1)C2C(Oc3ccc(OC)cc3)C(=O)N2CCc4ccc(F)cc4 1033292 CHEMBL1609408 0 490.62 2.46 191.33 8 2 0 8 N 2.61 1.77 -1.94 2 32 .42 8 2 0 490.0803 ACID C21H22N4O4S3 CCC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnc(C)s3)c4ccccc4 1033442 CHEMBL1609558 0 264.36 1.9 49.41 2 1 0 3 Y 1.18 1.18 0 19 .79 4 1 0 264.1838 NEUTRAL C15H24N2O2 O=C(NC1CCCCC1)C2(CCCC2)N3CCC3=O 1035946 CHEMBL1612062 0 216.26 -3.08 108.93 5 2 0 1 N 2.42 5.69 3.74 .02 0 14 .45 5 3 0 216.0569 ACID C8H12N2O3S CC1(C)S[C@H]2[C@@H](N)C(=O)N2[C@H]1C(=O)O 1037639 CHEMBL1614637 Chemipen | Syncillin | Pheneticillin | Phenethicillin | Penicillin-152 Potassium | Phenethicillin Potassium 0 364.42 1.41 121.24 6 2 0 5 N 2.44 2.29 -1.43 1 25 .76 7 2 0 364.1093 ACID C17H20N2O5S CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1037673 CHEMBL1614658 Carumonam Sodium | AMA-1080(2NA) | Ro-172301006 | Carumonam 0 466.4 -2.55 290.51 13 5 1 10 N -.43 1.41 -1.19 -6.04 1 30 .1 16 7 2 466.0213 ACID C12H14N6O10S2 NC(=O)OC[C@@H]1[C@H](NC(=O)\C(=N/OCC(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O 1037688 CHEMBL1614665 Cefclidin 0 550.61 -4.41 259.56 11 3 2 8 N 2.07 -3.74 -3.26 1 37 .12 14 5 1 550.1417 ACID C21H26N8O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]34CCC(CC3)(CC4)C(=O)N)\c5nsc(N)n5 1038536 CHEMBL1615585 0 272.28 -3.75 135.23 7 2 0 4 N 2.59 4.88 -1.87 -5.55 0 18 .4 7 3 0 272.0467 ACID C10H12N2O5S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1040236 CHEMBL1617285 Cefomonil | CGP-71741E | Cefsulodin Sodium Salt Hydrate | ABBOTT-46811 | Cefsulodin Sodium | Cefsulodin 0 533.55 .16 221.72 9 4 1 8 N .29 -5.99 -6.39 2 36 .21 12 5 1 533.0801 ACID C22H21N4O8S2 NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)C(c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1 1042382 CHEMBL1619431 0 584.67 .68 304.48 13 4 2 10 N 2.47 1.7 .52 -4.26 2 37 .13 13 5 1 584.0276 ACID C20H20N6O7S4 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC(=O)O)s3)/c4csc(N)n4 1042641 CHEMBL1619690 0 361.42 .21 124.37 6 2 0 5 N 2.44 2.73 2.7 -1.02 1 25 .57 7 2 0 361.1096 ACID C17H19N3O4S CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(=O)O 1042969 CHEMBL1620018 0 424.39 -.4 199.06 9 3 0 8 N 2.59 .26 -3.48 1 29 .28 12 4 1 424.0689 ACID C16H16N4O8S CO\N=C(\C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)/c3occc3 1043457 CHEMBL1620506 0 424.39 -.4 199.06 9 3 0 8 N 2.59 .26 -3.48 1 29 .28 12 4 1 424.0689 ACID C16H16N4O8S CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)c3occc3 1043473 CHEMBL1620522 0 453.45 -.65 238.05 11 4 1 8 N 2.8 1.42 -.1 -4.89 1 30 .22 12 5 1 453.0413 ACID C16H15N5O7S2 Nc1nc(cs1)\C(=N/OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 1045746 CHEMBL1622795 0 455.47 -.91 227.05 11 3 1 8 N 2.66 1.7 -.51 -4.26 1 30 .19 12 4 1 455.0569 ACID C16H17N5O7S2 CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)c3csc(N)n3 1047537 CHEMBL1624586 0 533.55 .16 221.73 9 4 1 8 N .29 -5.99 -6.39 2 36 .21 12 5 1 533.0801 ACID C22H21N4O8S2 NC(=O)c1cc[n+](CC2=C(N3C(SC2)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1 1049159 CHEMBL1626208 0 415.42 -4.04 201.63 10 4 0 10 N 2.49 9.62 -1.47 -4.98 0 28 .2 11 5 1 415.1049 ZWITTERION C16H21N3O8S CC(=O)OCC1=C(N2[C@@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C2=O)C(=O)O 1051292 CHEMBL1628401 0 C28H43N5O9S2 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCC\N=C/N.CC3(C)C[C@@H]3C(=O)N\C(=C/CCCCSC[C@H](N)C(=O)O)\C(=O)O 1052054 CHEMBL1630170 0 419.47 4.13 57.23 5 0 0 7 N 3.7 3.7 3 31 .54 6 0 0 419.1733 NEUTRAL C25H25NO5 COc1ccc(cc1)[C@@H]2[C@H](N(C2=O)c3ccccc3)c4cc(OC)c(OC)c(OC)c4 1052055 CHEMBL1630171 0 449.5 4.12 66.46 6 0 0 8 N 3.59 3.59 3 33 .48 7 0 0 449.1838 NEUTRAL C26H27NO6 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccc(OC)c4 1052056 CHEMBL1630172 0 449.5 4.12 66.46 6 0 0 8 N 3.77 3.77 3 33 .48 7 0 0 449.1838 NEUTRAL C26H27NO6 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(OC)cc4 1052057 CHEMBL1630173 0 479.52 4.1 75.69 7 0 0 9 N 3.24 3.24 3 35 .43 8 0 0 479.1944 NEUTRAL C27H29NO7 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(OC)c(OC)c4 1052058 CHEMBL1630174 0 453.91 4.8 57.23 5 0 0 7 N 4.39 4.39 3 32 .48 6 0 0 453.1343 NEUTRAL C25H24ClNO5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(Cl)cc4 1052059 CHEMBL1630175 0 525.59 5.7 66.46 6 0 2 10 N 5.06 5.06 4 39 .25 7 0 1 525.2151 NEUTRAL C32H31NO6 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(OCc5ccccc5)cc4 1052060 CHEMBL1630176 0 464.47 4.03 103.04 7 0 0 8 N 3.59 3.59 3 34 .28 9 0 0 464.1584 NEUTRAL C25H24N2O7 COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3ccccc3)c4ccc(OC)c(c4)[N+](=O)[O-] 1052061 CHEMBL1630177 0 464.47 4.03 103.04 7 0 0 8 N 3.47 3.47 3 34 .28 9 0 0 464.1584 NEUTRAL C25H24N2O7 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(cc4)[N+](=O)[O-] 1052062 CHEMBL1630178 0 482.46 4.23 103.04 7 0 0 8 N 3.87 3.87 3 35 .27 9 0 0 482.1489 NEUTRAL C25H23FN2O7 COc1ccc(cc1[N+](=O)[O-])[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)cc4 1052063 CHEMBL1630179 0 419.47 4.13 57.23 5 0 0 7 N 3.23 3.23 3 31 .54 6 0 0 419.1733 NEUTRAL C25H25NO5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3ccccc3)c4cc(OC)c(OC)c(OC)c4 1052514 CHEMBL1630405 0 419.47 4.13 57.23 5 0 0 7 N 3.63 3.63 3 31 .54 6 0 0 419.1733 NEUTRAL C25H25NO5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1052515 CHEMBL1630406 0 419.47 4.13 57.23 5 0 0 7 N 3.43 3.43 3 31 .54 6 0 0 419.1733 NEUTRAL C25H25NO5 COc1ccc(cc1)N2[C@@H]([C@H](C2=O)c3ccccc3)c4cc(OC)c(OC)c(OC)c4 1052516 CHEMBL1630407 0 435.47 3.89 77.46 6 1 0 7 N 9.67 2.99 2.98 3 32 .57 7 1 0 435.1682 NEUTRAL C25H25NO6 COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1052517 CHEMBL1630408 0 453.46 4.1 77.46 6 1 0 7 N 9.67 3.27 3.27 3 33 .54 7 1 0 453.1588 NEUTRAL C25H24FNO6 COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)cc4 1052518 CHEMBL1630409 0 435.47 3.89 77.46 6 1 0 7 N 9.69 3.03 3.03 3 32 .57 7 1 0 435.1682 NEUTRAL C25H25NO6 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4 1052519 CHEMBL1630410 0 435.47 3.89 77.46 6 1 0 7 N 9.65 2.95 2.94 3 32 .57 7 1 0 435.1682 NEUTRAL C25H25NO6 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccc(O)c4 1052520 CHEMBL1630411 0 449.5 4.12 66.46 6 0 0 8 N 3.85 3.85 3 33 .48 7 0 0 449.1838 NEUTRAL C26H27NO6 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4OC 1052521 CHEMBL1630412 0 509.55 4.08 84.92 8 0 1 10 N 2.8 2.8 3 37 .38 9 0 0 509.205 NEUTRAL C28H31NO8 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cc(OC)c(OC)c(OC)c4 1052522 CHEMBL1630413 0 465.56 4.67 82.53 6 0 0 8 N 3.98 3.98 3 33 .36 6 0 0 465.161 NEUTRAL C26H27NO5S COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(SC)cc4 1052523 CHEMBL1630414 0 433.5 4.62 57.23 5 0 0 7 N 4.06 4.06 3 32 .51 6 0 0 433.1889 NEUTRAL C26H27NO5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(C)cc4 1052524 CHEMBL1630415 0 498.37 4.88 57.23 5 0 0 7 N 4.66 4.66 3 32 .44 6 0 0 497.0838 NEUTRAL C25H24BrNO5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(Br)cc4 1052525 CHEMBL1630416 0 437.46 4.34 57.23 5 0 0 7 N 3.91 3.91 3 32 .52 6 0 0 437.1639 NEUTRAL C25H24FNO5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)cc4 1052526 CHEMBL1630417 0 488.36 5.46 57.23 5 0 1 7 N 4.86 4.86 3 33 .41 6 0 1 487.0953 NEUTRAL C25H23Cl2NO5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(Cl)c(Cl)c4 1052527 CHEMBL1630418 0 455.45 4.54 57.23 5 0 0 7 N 3.64 3.64 3 33 .49 6 0 0 455.1544 NEUTRAL C25H23F2NO5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)c(F)c4 1052528 CHEMBL1630419 0 487.47 5.07 57.23 5 0 1 8 N 4.5 4.5 3 35 .42 6 0 1 487.1607 NEUTRAL C26H24F3NO5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(cc4)C(F)(F)F 1052529 CHEMBL1630420 0 451.47 3.65 97.69 7 2 0 7 N 9.67 2.39 2.38 3 33 .53 8 2 0 451.1631 NEUTRAL C25H25NO7 COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4 1052530 CHEMBL1630421 0 450.48 3.14 103.48 7 2 0 7 N 9.69 4.19 2.19 2.19 3 33 .42 8 3 0 450.1791 NEUTRAL C25H26N2O6 COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4 1052531 CHEMBL1630422 0 434.48 3.39 83.25 6 1 0 7 N 4.35 2.42 2.42 3 32 .45 7 2 0 434.1842 NEUTRAL C25H26N2O5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(N)cc4 1052532 CHEMBL1630423 0 434.48 3.39 83.25 6 1 0 7 N 4.19 2.79 2.79 3 32 .45 7 2 0 434.1842 NEUTRAL C25H26N2O5 COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1052533 CHEMBL1630424 0 452.47 3.59 83.25 6 1 0 7 N 4.19 3.07 3.07 3 33 .44 7 2 0 452.1748 NEUTRAL C25H25FN2O5 COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)cc4 1052534 CHEMBL1630425 0 450.48 3.14 103.48 7 2 0 7 N 9.67 4.35 1.78 1.78 3 33 .42 8 3 0 450.1791 NEUTRAL C25H26N2O6 COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(N)cc4 1052535 CHEMBL1630426 0 449.5 2.64 109.27 7 2 0 7 N 4.35 1.59 1.58 3 33 .42 8 4 0 449.1951 NEUTRAL C25H27N3O5 COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(N)cc4 1053453 CHEMBL1631107 Cefquinome | Cefquinome Sulfate | HR111V-Sulfate 0 528.6 .41 207.45 9 2 1 7 N 2.43 1.7 -1.55 -1 2 36 .22 11 3 1 528.125 ACID C23H24N6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCCc34)\c5csc(N)n5 1053759 CHEMBL1631257 0 359.37 2.4 77.46 6 1 0 6 N 9.58 1.76 1.76 2 26 .8 7 1 0 359.1369 NEUTRAL C19H21NO6 COc1ccc(cc1O)N2C(CC2=O)c3cc(OC)c(OC)c(OC)c3 1053763 CHEMBL1631260 0 359.37 2.4 77.46 6 1 0 6 N 9.67 2.06 2.05 2 26 .8 7 1 0 359.1369 NEUTRAL C19H21NO6 COc1ccc(cc1O)C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3 1053764 CHEMBL1631261 0 373.4 2.86 77.46 6 1 0 6 N 9.67 2.59 2.59 2 27 .79 7 1 0 373.1525 NEUTRAL C20H23NO6 COc1ccc(cc1O)C2C(C)C(=O)N2c3cc(OC)c(OC)c(OC)c3 1053766 CHEMBL1631263 0 373.4 2.86 77.46 6 1 0 6 N 9.58 2.29 2.29 2 27 .79 7 1 0 373.1525 NEUTRAL C20H23NO6 COc1ccc(cc1O)N2C(C(C)C2=O)c3cc(OC)c(OC)c(OC)c3 1053768 CHEMBL1631265 0 331.34 2.86 48 4 0 0 5 N 2.84 2.84 2 24 .79 5 0 0 331.122 NEUTRAL C18H18FNO4 COc1cc(cc(OC)c1OC)N2C(CC2=O)c3ccc(F)cc3 1053769 CHEMBL1631266 0 403.43 2.6 75.69 7 0 0 8 N 3 3 2 29 .63 8 0 0 403.1631 NEUTRAL C21H25NO7 COc1cc(OC)c(cc1OC)C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3 1053770 CHEMBL1631267 0 343.37 2.64 57.23 5 0 0 6 N 2.7 2.7 2 25 .76 6 0 0 343.142 NEUTRAL C19H21NO5 COc1ccc(cc1)C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3 1053771 CHEMBL1631268 0 357.4 3.1 57.23 5 0 0 6 N 3.23 3.23 2 26 .74 6 0 0 357.1576 NEUTRAL C20H23NO5 COc1ccc(cc1)C2C(C)C(=O)N2c3cc(OC)c(OC)c(OC)c3 1053773 CHEMBL1631270 0 403.43 2.6 75.69 7 0 0 8 N 2.19 2.19 2 29 .63 8 0 0 403.1631 NEUTRAL C21H25NO7 COc1cc(cc(OC)c1OC)C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3 1053774 CHEMBL1631271 0 403.43 2.6 75.69 7 0 0 8 N 2.63 2.63 2 29 .63 8 0 0 403.1631 NEUTRAL C21H25NO7 COc1ccc(C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3)c(OC)c1OC 1053775 CHEMBL1631272 0 373.4 2.62 66.46 6 0 0 7 N 2.41 2.41 2 27 .7 7 0 0 373.1525 NEUTRAL C20H23NO6 COc1ccc(cc1OC)C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3 1053776 CHEMBL1631273 0 387.43 3.08 66.46 6 0 0 7 N 2.94 2.94 2 28 .68 7 0 0 387.1682 NEUTRAL C21H25NO6 COc1ccc(cc1OC)C2C(C)C(=O)N2c3cc(OC)c(OC)c(OC)c3 1053778 CHEMBL1631275 0 319.38 2.5 76.23 4 0 0 5 N 2.8 2.8 2 22 .79 5 0 0 319.0878 NEUTRAL C16H17NO4S COc1cc(cc(OC)c1OC)N2C(CC2=O)c3cccs3 1053779 CHEMBL1631276 0 393.43 3.55 57.23 5 0 0 6 N 3.74 3.74 3 29 .6 6 0 0 393.1576 NEUTRAL C23H23NO5 COc1ccc2cc(ccc2c1)C3CC(=O)N3c4cc(OC)c(OC)c(OC)c4 1054580 CHEMBL1631751 0 498.62 5.16 65.12 5 1 1 7 N 11.92 7.83 3.14 2.75 3 37 .46 7 1 1 498.2631 NEUTRAL C30H34N4O3 C[C@@H](NC(=O)N1[C@H](Oc2ccc(cc2)N3CCN(C)CC3)[C@H](Cc4ccccc4)C1=O)c5ccccc5 1054585 CHEMBL1631753 0 284.31 1.29 75.79 4 2 0 3 N 12.12 4.19 1.87 1.87 2 21 .66 5 3 0 284.1161 NEUTRAL C16H16N2O3 COc1ccc(cc1N)C2C(O)C(=O)N2c3ccccc3 1054588 CHEMBL1631755 0 574.82 5.64 132.91 5 3 2 14 N 11.92 5.04 5.04 1 40 .25 8 3 1 574.3553 NEUTRAL C31H50N4O4S CC[C@@H](NC(=O)N1C(CC1=O)SC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c2ccccc2 1054592 CHEMBL1631756 0 550.6 6.23 105.17 6 2 2 10 N 4.3 4.97 2.14 4 41 .23 8 2 1 550.2104 ACID C33H30N2O6 CCOc1ccccc1C[C@H]2[C@@H](Oc3ccc(cc3)C(=O)O)N(C(=O)NC(c4ccccc4)c5ccccc5)C2=O 1055979 CHEMBL1641699 0 353.81 3.13 63.38 4 0 0 5 N 1.31 1.91 1.91 3 25 .4 6 0 0 353.1043 NEUTRAL C18H16ClN5O ClC1C(N(\N=C\CCn2nnc3ccccc23)C1=O)c4ccccc4 1055980 CHEMBL1641700 0 388.25 3.79 63.38 4 0 0 5 N 1.31 2.32 2.32 3 26 .38 6 0 0 387.0654 NEUTRAL C18H15Cl2N5O ClC1C(N(\N=C\CCn2nnc3ccccc23)C1=O)c4ccccc4Cl 1055981 CHEMBL1641701 0 388.25 3.79 63.38 4 0 0 5 N 1.31 2.67 2.67 3 26 .38 6 0 0 387.0654 NEUTRAL C18H15Cl2N5O ClC1C(N(\N=C\CCn2nnc3ccccc23)C1=O)c4ccc(Cl)cc4 1055982 CHEMBL1641702 0 432.7 3.88 63.38 4 0 0 5 N 1.31 2.49 2.49 3 26 .35 6 0 0 431.0149 NEUTRAL C18H15BrClN5O ClC1C(N(\N=C\CCn2nnc3ccccc23)C1=O)c4ccccc4Br 1055983 CHEMBL1641703 0 432.7 3.88 63.38 4 0 0 5 N 1.31 3.36 3.36 3 26 .35 6 0 0 431.0149 NEUTRAL C18H15BrClN5O ClC1C(N(\N=C\CCn2nnc3ccccc23)C1=O)c4cccc(Br)c4 1289485 CHEMBL1968194 0 402.79 1.53 124.32 5 2 0 5 N 5.09 5.09 2 28 .34 9 2 0 402.0731 C18H15ClN4O5 CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccc(cc3)[N+](=O)[O-] 1289500 CHEMBL1968209 0 359.76 2.44 95.22 4 1 0 5 N 11.04 11.04 2 25 .38 7 1 0 359.0673 C17H14ClN3O4 [O-][N+](=O)c1cccc(c1)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1289605 CHEMBL1968314 0 360.79 2.29 78.87 4 2 0 5 N 3.98 3.98 2 25 .63 6 2 0 360.0877 C18H17ClN2O4 COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1289721 CHEMBL1968430 0 361.74 2.16 115.45 5 2 0 4 N 5.85 4.34 2.9 2 25 .38 8 2 0 361.0465 ACID C16H12ClN3O5 Oc1ccccc1C(=O)NN2C(C(Cl)C2=O)c3cccc(c3)[N+](=O)[O-] 1289761 CHEMBL1968470 0 420.64 2.94 73.21 4 1 0 2 N 10.97 1.69 2.18 2.18 2 25 .6 6 1 0 418.9672 NEUTRAL C17H11BrClN3O3 Oc1ccc(Br)cc1C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1289791 CHEMBL1968500 0 361.78 1.51 104.89 5 3 0 4 N 2.88 2.88 2 25 .44 7 4 0 361.0829 NEUTRAL C17H16ClN3O4 COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccc(N)cc3 1289929 CHEMBL1968638 0 392.24 2.3 78.51 3 2 0 4 N 1.03 3.98 3.98 2 26 .62 6 2 0 391.049 NEUTRAL C18H15Cl2N3O3 CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccc(Cl)cc3 1290716 CHEMBL1969425 0 402.27 3.01 43.86 3 0 0 3 N 1.08 1.08 2 27 .59 5 0 0 401.0698 NEUTRAL C20H17Cl2N3O2 CN1N(C(=O)C(=C1C)N2C(C(Cl)C2=O)c3ccc(Cl)cc3)c4ccccc4 1291249 CHEMBL1969958 0 349.21 3.21 49.41 2 1 0 4 N 8.15 3.64 5.59 5.51 2 23 .68 4 1 0 348.0432 NEUTRAL C17H14Cl2N2O2 ClC1C(N(NC(=O)Cc2ccccc2)C1=O)c3ccccc3Cl 1291934 CHEMBL1970643 0 576.47 5.09 145.45 6 2 2 7 N 13.84 7.14 4.69 4.5 4 37 .23 8 2 1 575.0143 NEUTRAL C25H19Cl2N3O5S2 COc1cc(ccc1Cl)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)N4C(C(Cl)C4=O)c5ccccc5O 1292008 CHEMBL1970717 0 410.65 2.27 95.66 4 3 0 3 N 8.64 2.36 2.33 2 24 .41 6 4 0 408.9829 NEUTRAL C16H13BrClN3O3 Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cc(Br)ccc3O 1292096 CHEMBL1970805 0 526.6 3.59 118.08 6 1 1 9 N 7.76 2.48 3.94 3.79 3 38 .34 7 1 0 526.1562 NEUTRAL C30H26N2O5S CC(=O)C1=CSC2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OC(c4ccccc4)c5ccccc5 1292191 CHEMBL1970900 0 177.2 .9 38.33 2 1 0 2 Y 9.7 .48 3.59 3.57 1 13 .68 3 1 0 177.079 NEUTRAL C10H11NO2 COc1ccc(cc1)[C@@H]2CC(=O)N2 1292522 CHEMBL1971231 0 554.96 2.38 165.06 8 3 1 5 N 6.99 6.94 6.39 3 38 .25 11 3 1 554.0663 NEUTRAL C25H19ClN4O7S CC1=Nc2ccc(cc2C(=O)N1c3ccc(cc3)C(=O)NN4C(C(Cl)C4=O)c5ccccc5O)S(=O)(=O)O 1292837 CHEMBL1971546 0 300.27 .23 83.99 5 0 0 4 N 2.16 2.16 1 22 .45 7 0 0 300.0746 NEUTRAL C15H12N2O5 COc1ccc(cc1)N2C(C=O)C(N3C(=O)C=CC3=O)C2=O 1292994 CHEMBL1971703 0 265.31 2.73 29.54 2 0 0 4 N 6.14 2 20 .8 3 0 0 265.1103 C17H15NO2 C=CN1[C@H]([C@@H](Oc2ccccc2)C1=O)c3ccccc3 1293302 CHEMBL1972011 0 371.77 2.17 82.44 5 1 0 3 N 10.93 6.08 2.75 2.73 2 26 .66 7 1 0 371.0673 NEUTRAL C18H14ClN3O4 COc1cc(ccc1O)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1293576 CHEMBL1972285 0 447.87 1.71 117.2 6 3 0 7 N 6.53 6.53 2 31 .44 9 3 0 447.1197 NEUTRAL C21H22ClN3O6 CCOc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Cl)C2=O)c3ccc(O)c(OC)c3 1293739 CHEMBL1972448 0 383.83 2.1 78.51 3 2 0 5 N 4.26 1.72 1.72 2 27 .61 6 2 0 383.1037 NEUTRAL C20H18ClN3O3 CC(=O)Nc1ccc(cc1)C(=O)NN2C(\C=C\c3ccccc3)C(Cl)C2=O 1293992 CHEMBL1972701 0 354.44 4.87 23.55 2 0 0 5 N 11.98 3.44 .45 3 27 .61 3 0 0 354.1732 BASE C24H22N2O CN(C1C(\C=C\c2ccccc2)N(C1=O)c3ccccc3)c4ccccc4 1294033 CHEMBL1972742 0 385.8 2.4 71.44 5 0 0 4 N 7.76 7.76 2 27 .6 7 0 0 385.0829 C19H16ClN3O4 COc1ccc(cc1OC)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1294281 CHEMBL1972990 0 344.79 2.53 58.64 3 1 0 5 N 1.48 1.48 2 24 .67 5 1 0 344.0928 C18H17ClN2O3 COc1ccccc1C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1294864 CHEMBL1973573 0 381.42 4.25 46.61 3 0 0 4 N 5.32 3.99 3.98 4 29 .3 4 0 0 381.1365 NEUTRAL C25H19NO3 CC(=O)O[C@H]1[C@H](N(C1=O)c2ccccc2)c3cc4ccccc4c5ccccc35 1295536 CHEMBL1974245 0 417.84 1.6 96.97 5 2 0 6 N 12.5 5.4 5.09 5.09 2 29 .55 8 2 0 417.1091 NEUTRAL C20H20ClN3O5 COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3 1295616 CHEMBL1974325 0 524.68 .55 196.11 9 3 1 7 N 12.98 2.87 2.87 1 34 .34 9 3 0 524.1222 NEUTRAL C22H28N4O5S3 CCCN1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccc(O)cc4 1295643 CHEMBL1974352 0 433.84 1.36 117.2 6 3 0 6 N 9.07 5.71 3.71 3.69 2 30 .47 9 3 0 433.1041 NEUTRAL C20H20ClN3O6 COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3OC 1296098 CHEMBL1974807 0 409.66 3.05 69.64 3 2 0 4 N 10.64 1.89 1.89 2 24 .6 5 2 0 407.9876 NEUTRAL C17H14BrClN2O3 Oc1ccc(Br)cc1C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1296237 CHEMBL1974946 0 329.35 2.6 72.91 5 0 0 4 N 1.47 1.47 0 24 .45 6 0 0 329.1263 NEUTRAL C18H19NO5 CC(=O)O[C@H]1C#C\C=C/C#CC[C@H]2[C@H]1N(C(=O)OC(C)(C)C)C2=O 1296903 CHEMBL1975612 0 370.75 2.32 98.79 5 0 0 3 N 1.31 1.31 2 26 .36 8 0 0 370.0469 NEUTRAL C17H11ClN4O4 [O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1297141 CHEMBL1975850 0 187.19 -.96 75.63 4 2 0 4 N 9.88 .82 1.83 1.83 0 13 .44 5 2 0 187.0845 NEUTRAL C8H13NO4 COC(=O)CC1NC(=O)[C@@H]1C(C)O 1298084 CHEMBL1976793 0 560.47 5.33 125.21 5 1 2 7 N 7.41 2.7 2.27 4 36 .24 7 1 1 559.0194 NEUTRAL C25H19Cl2N3O4S2 COc1cc(ccc1Cl)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)N4C(C(Cl)C4=O)c5ccccc5 1298249 CHEMBL1976958 0 341.4 1.79 70 4 2 0 7 N 5.37 5.37 2 25 .75 5 2 0 341.1627 NEUTRAL C20H23NO4 C[C@@H](N1[C@H]([C@H](CO)OCc2ccccc2)[C@H](O)C1=O)c3ccccc3 1298441 CHEMBL1977150 0 320.41 2.2 66.07 3 0 0 7 N 2.71 2.71 1 22 .57 5 0 0 320.1195 NEUTRAL C16H20N2O3S Cc1ccc(cc1)S(=O)(=O)N(CC=C)C2CC(=O)N2CC=C 1298595 CHEMBL1977304 0 172.18 -.07 67.43 3 2 0 3 N 10.6 2.02 3.03 3.03 0 12 .59 5 2 0 172.0848 NEUTRAL C7H12N2O3 CCC1NC(=O)C1NC(=O)OC 1298936 CHEMBL1977645 0 283.32 2.31 38.77 3 0 0 5 N 2.94 2.94 2 21 .62 4 0 0 283.1208 NEUTRAL C17H17NO3 COCO[C@H]1[C@H](N(C1=O)c2ccccc2)c3ccccc3 1299479 CHEMBL1978188 0 355.78 2.41 62.21 4 0 0 3 N 4.06 4.06 2 25 .63 6 0 0 355.0724 C18H14ClN3O3 COc1ccccc1C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1299790 CHEMBL1978499 0 439.36 6.41 61.44 2 0 1 3 N 3.79 3.79 4 29 .27 3 0 1 438.036 NEUTRAL C23H16Cl2N2OS Cc1ccc2nc(sc2c1)c3ccc(cc3)N4C(C(Cl)C4=O)c5ccc(Cl)cc5 1300287 CHEMBL1978996 0 357.79 1.63 78.51 3 2 0 4 N 10.9 1.2 4.14 4.14 2 25 .65 6 2 0 357.088 NEUTRAL C18H16ClN3O3 CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccccc3 1300404 CHEMBL1979113 0 C13H27NO2SSi CCS[C@H]1NC(=O)C1[C@H](C)O[Si](C)(C)C(C)(C)C 1300418 CHEMBL1979127 0 474.57 -1.16 167.13 7 4 0 9 N 13.92 3.7 3.02 3.02 1 33 .33 9 5 0 474.1937 NEUTRAL C23H30N4O5S CC(C)C[C@H](N)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)C 1300689 CHEMBL1979398 0 506.66 .84 175.88 8 2 1 7 N 3.12 .69 3.05 -.59 1 33 .4 8 2 0 506.1116 ACID C22H26N4O4S3 CCCN1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)C)c4ccccc4 1301766 CHEMBL1980475 0 522.66 .59 196.11 9 3 1 7 N 10.99 1.47 1.47 1 34 .34 9 3 0 522.1065 NEUTRAL C22H26N4O5S3 CCCN1CN(CSC1=S)[C@H](C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)C)c4ccc(O)cc4 1301772 CHEMBL1980481 0 439.69 3.04 78.87 4 2 0 5 N 4.42 .22 -.68 -3.57 2 26 .55 6 2 0 437.9982 ACID C18H16BrClN2O4 COc1cc(cc(Br)c1O)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1301851 CHEMBL1980560 0 456.55 5.73 33.2 2 0 1 2 N 8.52 3.85 3.8 3 25 .28 3 0 1 453.9042 NEUTRAL C18H10BrCl3N2O ClC1C(N(C1=O)c2ccc(Cl)cc2)c3cc4cc(Br)ccc4nc3Cl 1302050 CHEMBL1980759 0 360.75 1.66 121.24 5 2 0 4 N 9.74 8.8 -.14 -1.55 2 25 .28 8 3 0 360.0625 BASE C16H13ClN4O4 Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cccc(c3)[N+](=O)[O-] 1302098 CHEMBL1980807 0 373.79 1.39 98.74 4 3 0 4 N 10.88 5.07 5.07 2 26 .56 7 3 0 373.0829 NEUTRAL C18H16ClN3O4 CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccc(O)cc3 1302345 CHEMBL1981054 0 506.66 .69 175.88 8 2 1 6 N 3.12 .65 2.89 -.75 1 33 .42 8 2 0 506.1116 ACID C22H26N4O4S3 CC(C)N1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)C)c4ccccc4 1302565 CHEMBL1981274 0 544.99 2.47 173.07 7 2 1 5 N -2.02 .41 -.9 -4.41 3 36 .28 10 2 0 544.0278 ACID C23H17ClN4O6S2 CC1=Nc2ccc(cc2C(=O)N1c3ccc(cc3)C(=O)NN4C(C(Cl)C4=O)c5cccs5)S(=O)(=O)O 1302587 CHEMBL1981296 0 421.49 -.1 164.02 6 1 0 8 N 12.8 -4.49 -4.49 1 28 .46 8 1 0 421.0766 NEUTRAL C18H19N3O5S2 CC(=O)OCC1=C(CCC#N)N2C(C(NC(=O)Cc3cccs3)C2=O)[S+]([O-])C1 1303777 CHEMBL1982486 0 490.99 6.39 33.2 2 0 1 2 N 7.29 7.29 3 26 .24 3 0 1 487.8652 NEUTRAL C18H9BrCl4N2O ClC1C(N(C1=O)c2c(Cl)cccc2Cl)c3cc4cc(Br)ccc4nc3Cl 1303799 CHEMBL1982508 0 460.55 -1.48 167.13 7 4 0 8 N 5.83 5.69 3.14 1 32 .34 9 5 0 460.178 ACID C22H28N4O5S CC(C)C[C@H](NC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N12)C(=O)O 1303804 CHEMBL1982513 0 329.78 2.25 75.43 3 2 0 3 N 9.28 3.4 3.25 3.24 2 23 .52 5 3 0 329.0931 NEUTRAL C17H16ClN3O2 Cc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccc(N)cc3 1304597 CHEMBL1983306 0 488.56 3.8 69.64 3 2 0 4 N 3.16 2.9 2.9 2 25 .51 5 2 0 485.8981 NEUTRAL C17H13Br2ClN2O3 Oc1c(Br)cc(Br)cc1C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1304717 CHEMBL1983426 0 371.39 2.06 79.38 5 0 0 3 N 10.37 5.87 3.71 3.53 1 27 .6 8 0 0 371.1481 NEUTRAL C19H21N3O5 CCOC(=O)N1C2C=C(C)C(ON2C(=O)c3ccccc3)C4C(C)C(=O)N14 1304734 CHEMBL1983443 0 269.3 1.47 46.61 3 0 0 2 Y 3.01 4.76 4.76 1 20 .76 4 0 0 269.1052 NEUTRAL C16H15NO3 COc1ccc(cc1)N2[C@@H]3[C@@H]4CC(=O)C=C4CC3C2=O 1304796 CHEMBL1983505 0 415.83 2.38 80.67 6 0 0 5 N -.97 -.97 2 29 .55 8 0 0 415.0935 C20H18ClN3O5 COc1cc(cc(OC)c1OC)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1305113 CHEMBL1983822 0 257.74 2.14 54.84 3 0 0 3 Y 3.69 1.32 1.32 1 16 .62 3 0 0 257.0277 NEUTRAL C11H12ClNO2S COC1C(N(SC)C1=O)c2ccccc2Cl 1305238 CHEMBL1983947 0 566.5 5.18 153.46 5 1 2 7 N 11.4 2.6 4.89 4.89 4 35 .24 7 1 1 564.9758 NEUTRAL C23H17Cl2N3O4S3 COc1cc(ccc1Cl)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)N4C(C(Cl)C4=O)c5cccs5 1305859 CHEMBL1984568 0 242.32 2.23 32.34 2 1 0 5 N 9.23 3.27 3.27 1 18 .63 3 1 0 242.1419 NEUTRAL C15H18N2O CCN(CC)C1C(NC1=O)C#Cc2ccccc2 1306021 CHEMBL1984730 0 440.68 2.26 104.89 5 3 0 4 N 10.74 6.54 6.54 2 26 .38 7 4 0 438.9934 NEUTRAL C17H15BrClN3O4 COc1cc(cc(Br)c1O)C2C(Cl)C(=O)N2NC(=O)c3ccc(N)cc3 1306065 CHEMBL1984774 0 468.36 5.72 91.77 4 1 1 3 N 3.8 11.95 2.41 -.08 3 31 .3 5 0 1 467.0262 ZWITTERION C23H15Cl2N3O2S SC1=Nc2ccccc2C(=O)N1c3ccc(cc3)N4C(C(Cl)C4=O)c5cccc(Cl)c5 1306067 CHEMBL1984776 0 600.73 7.15 103.39 4 2 2 5 N 2.27 1.68 1.68 4 36 .08 6 2 1 597.9358 NEUTRAL C24H15Cl5N4O2S CSc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3c4nc5ccccc5[nH]4 1306135 CHEMBL1984844 0 378.4 -.4 153.99 7 3 0 4 N 4.71 4.71 1 26 .6 9 3 0 378.0998 NEUTRAL C16H18N4O5S CC(=O)Nc1ccc(cn1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1306472 CHEMBL1985181 0 360.19 3.09 52.98 3 0 0 2 N 9.33 1.31 1.3 2 24 .61 5 0 0 359.0228 NEUTRAL C17H11Cl2N3O2 ClC1C(N(N2C=Nc3ccccc3C2=O)C1=O)c4ccc(Cl)cc4 1306662 CHEMBL1985371 0 229.23 1.04 55.4 3 1 0 2 Y 3.19 0 17 .44 4 1 0 229.0739 C13H11NO3 CC(=O)O[C@H]1C#C\C=C/C#CC[C@H]2[C@H]1NC2=O 1306785 CHEMBL1985494 0 211.26 1.86 46.61 3 0 0 2 Y 11.76 2.67 2.67 0 15 .66 4 0 0 211.1208 NEUTRAL C11H17NO3 CC(C)(C)OC(=O)N1C2CCCC2C1=O 1306854 CHEMBL1985563 0 359.76 2.44 95.22 4 1 0 5 N 10.99 .97 4.76 4.76 2 25 .38 7 1 0 359.0673 NEUTRAL C17H14ClN3O4 [O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1307026 CHEMBL1985735 0 229.23 -1.1 73.86 5 1 0 4 N 4.1 1.46 -2.68 0 16 .49 6 1 0 229.095 ACID C10H15NO5 COC(=O)CC1NC(=O)C1C2(C)OCCO2 1307147 CHEMBL1985856 0 314.77 2.55 49.41 2 1 0 4 N 2.39 3.71 3.71 2 22 .7 4 1 0 314.0822 NEUTRAL C17H15ClN2O2 ClC1C(N(NC(=O)Cc2ccccc2)C1=O)c3ccccc3 1307247 CHEMBL1985956 0 339.78 2.92 52.98 3 0 0 2 N 11.35 3.6 1.95 1.95 2 24 .62 5 0 0 339.0775 NEUTRAL C18H14ClN3O2 Cc1ccc(cc1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1307320 CHEMBL1986029 0 469.48 1.88 108.44 8 0 0 14 N 11.49 7.57 .55 .16 2 34 .31 9 0 0 469.1737 NEUTRAL C25H27NO8 CC(=O)OCC(=O)OC[C@H](OCc1ccccc1)[C@@H]2[C@H](OC(=O)C)C(=O)N2Cc3ccccc3 1307367 CHEMBL1986076 0 391.81 1.25 100.88 4 2 0 6 N 6.18 2.54 4.12 3.36 2 27 .57 8 2 0 391.0935 ACID C18H18ClN3O5 CCOc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Cl)C2=O)c3occc3 1308002 CHEMBL1986711 0 522.66 .45 196.11 9 3 1 6 N 5.06 5.06 1 34 .35 9 3 0 522.1065 NEUTRAL C22H26N4O5S3 CC(C)N1CN(CSC1=S)[C@H](C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)C)c4ccc(O)cc4 1308220 CHEMBL1986929 0 331.75 1.52 95.66 4 3 0 3 N 9.91 3.73 3.73 2 23 .45 6 4 0 331.0724 NEUTRAL C16H14ClN3O3 Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccccc3O 1308221 CHEMBL1986930 0 325.75 2.43 52.98 3 0 0 2 N 4.27 4.27 2 23 .63 5 0 0 325.0618 C17H12ClN3O2 ClC1C(N(N2C=Nc3ccccc3C2=O)C1=O)c4ccccc4 1308266 CHEMBL1986975 0 652.57 6.9 134.44 6 1 2 9 N 10.89 2.58 2.58 5 43 .14 8 1 1 651.0456 NEUTRAL C31H23Cl2N3O5S2 COc1cc(ccc1Cl)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)N4C(C(Cl)C4=O)c5cccc(Oc6ccccc6)c5 1308539 CHEMBL1987248 0 595.59 2.47 143.97 11 0 2 14 N 3.83 3.83 2 43 .24 12 0 1 595.2054 C31H33NO11 CC(=O)OCC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)N2[C@H](\C=C\c3ccccc3)[C@H](Oc4ccccc4)C2=O 1308545 CHEMBL1987254 0 375.81 1.73 93.89 5 2 0 5 N 9.98 3.74 3.74 2 26 .47 7 3 0 375.0986 NEUTRAL C18H18ClN3O4 COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3ccc(N)cc3 1308958 CHEMBL1987667 0 597.71 6.77 81.33 4 2 2 5 N 11.76 6.5 6.5 4 37 .12 7 2 1 594.9903 NEUTRAL C25H18Cl5N5O2 CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3c4nc5ccccc5[nH]4 1309034 CHEMBL1987743 0 344.79 2.53 58.64 3 1 0 5 N 9.3 7.66 3.23 2.56 2 24 .67 5 1 0 344.0928 NEUTRAL C18H17ClN2O3 COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1309268 CHEMBL1987977 0 318.33 1.44 97.75 6 0 0 4 N 1.9 1.9 1 23 .36 8 0 0 318.1328 C15H18N4O4 COc1ccc(cc1)N2[C@@H]([C@H]3COC(C)(C)O3)[C@H](N=[N+]=[N-])C2=O 1309433 CHEMBL1988142 0 341.75 2.19 73.21 4 1 0 2 N 2.54 2.54 2 24 .67 6 1 0 341.0567 NEUTRAL C17H12ClN3O3 Oc1ccccc1C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1310495 CHEMBL1989204 0 360.75 1.66 121.24 5 2 0 4 N 9.56 -.04 -.05 2 25 .28 8 3 0 360.0625 NEUTRAL C16H13ClN4O4 Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccc(cc3)[N+](=O)[O-] 1311110 CHEMBL1989819 0 249.31 2.7 20.31 1 0 0 1 Y 3.61 2.41 -2.33 2 19 .71 2 0 0 249.1154 ACID C17H15NO O=C1[C@@H](C2N1CCc3ccccc23)c4ccccc4 1311119 CHEMBL1989828 0 276.33 2.1 58.64 3 1 0 5 N 9.18 1.98 3.07 3.06 1 20 .84 5 1 0 276.1474 NEUTRAL C15H20N2O3 CCC1C(NC(=O)OC)C(=O)N1[C@@H](C)c2ccccc2 1311136 CHEMBL1989845 0 166.22 1.25 32.34 2 1 0 3 Y 10.91 2.09 3.79 3.79 0 12 .51 3 1 0 166.1106 NEUTRAL C9H14N2O CCN(CC)C1C(NC1=O)C#C 1311498 CHEMBL1990207 0 164.2 1.01 32.67 2 0 0 0 Y 4.5 1.29 -1.52 0 12 .5 3 0 0 164.095 ACID C9H12N2O C[C@@H]1C2CC(=CC=NN2C1=O)C 1311750 CHEMBL1990459 0 508.68 .65 175.88 8 2 1 6 N 12.43 4.01 .87 -1.63 1 33 .42 8 2 0 508.1273 NEUTRAL C22H28N4O4S3 CC(C)N1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4 1312378 CHEMBL1991087 0 341.75 2.19 73.21 4 1 0 2 N .82 2.07 2.07 2 24 .67 6 1 0 341.0567 NEUTRAL C17H12ClN3O3 Oc1cccc(c1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1313038 CHEMBL1991747 0 326.43 2.16 118.03 5 2 0 8 N 5.97 -3.49 -4.92 1 21 .43 5 2 0 326.0759 ACID C14H18N2O3S2 CCCSS[C@H]1NC(=O)[C@H]1NC(=O)COc2ccccc2 1313188 CHEMBL1991897 0 508.53 4.32 49.77 3 1 1 3 N 7.2 3.86 3.32 2 23 .38 4 1 0 506.8734 NEUTRAL C16H12BrClINO3 COc1cc(cc(I)c1O)C2C(Cl)C(=O)N2c3ccc(Br)cc3 1313282 CHEMBL1991991 0 371.39 2.06 79.38 5 0 0 3 N 8.58 3.98 2.77 1 27 .6 8 0 0 371.1481 BASE C19H21N3O5 CCOC(=O)N1C2ON(C(C3C(C)C(=O)N13)C(=C2)C)C(=O)c4ccccc4 1313568 CHEMBL1992277 0 474.54 5.93 33.2 2 0 1 2 N 5.48 5.1 3.43 3 26 .26 3 0 1 471.8948 ACID C18H9BrCl3FN2O Fc1ccc(cc1Cl)N2C(C(Cl)C2=O)c3cc4cc(Br)ccc4nc3Cl 1313585 CHEMBL1992294 0 377.78 .9 100.88 4 2 0 5 N -.2 -.2 2 26 .6 8 2 0 377.0778 NEUTRAL C17H16ClN3O5 COc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Cl)C2=O)c3occc3 1313749 CHEMBL1992458 0 520.62 3.45 149.47 6 2 1 9 N 13.69 4.89 4.38 4.38 3 36 .33 7 2 0 520.1127 NEUTRAL C27H24N2O5S2 OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 1313977 CHEMBL1992686 0 482.71 2.12 107.97 5 3 0 5 N 10.74 10.12 10.12 2 29 .45 8 3 0 481.004 NEUTRAL C19H17BrClN3O5 COc1cc(cc(Br)c1O)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3 1315030 CHEMBL1993739 0 589.08 7.27 78.09 3 2 2 4 N 3.25 3.25 4 35 .11 6 2 1 585.9091 NEUTRAL C23H12Cl6N4O2 ClC1C(N(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c3nc4ccccc4[nH]3)C1=O)c5ccc(Cl)cc5 1315190 CHEMBL1993899 0 331.75 1.52 95.66 4 3 0 3 N 2.2 2.92 .11 2 23 .45 6 4 0 331.0724 ACID C16H14ClN3O3 Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccc(O)cc3 1315277 CHEMBL1993986 0 459.49 2.93 96.97 5 2 0 8 N 4.35 3.87 3.87 3 34 .51 8 2 0 459.1794 NEUTRAL C26H25N3O5 CCOc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Oc3ccccc3)C2=O)c4ccccc4 1315314 CHEMBL1994023 0 330.77 2.3 69.64 3 2 0 4 N 11.56 3.51 5.55 5.55 2 23 .67 5 2 0 330.0771 NEUTRAL C17H15ClN2O3 Oc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1315840 CHEMBL1994549 0 341.75 2.19 73.21 4 1 0 2 N 11.02 2.7 1.94 1.94 2 24 .67 6 1 0 341.0567 NEUTRAL C17H12ClN3O3 Oc1ccc(cc1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1316232 CHEMBL1994941 0 387.82 1.62 87.74 4 2 0 5 N 10.71 .9 1.85 1.85 2 27 .6 7 2 0 387.0986 NEUTRAL C19H18ClN3O4 COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3 1316294 CHEMBL1995003 0 402.79 1.53 124.32 5 2 0 5 N 11.1 6.82 3.71 3.64 2 28 .34 9 2 0 402.0731 NEUTRAL C18H15ClN4O5 CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cccc(c3)[N+](=O)[O-] 1316568 CHEMBL1995277 0 413.85 2.09 73.31 5 1 0 4 N 3.58 7.77 7.77 2 29 .61 7 1 0 413.1142 NEUTRAL C21H20ClN3O4 COc1cc(ccc1O)C2C(Cl)C(=O)N2C3=C(C)N(C)N(C3=O)c4ccccc4 1316976 CHEMBL1995685 0 222.24 .12 64.79 4 1 0 3 N 10.06 .13 3.48 3.48 1 16 .74 5 2 0 222.1004 NEUTRAL C11H14N2O3 COc1ccc(OC)c(c1)N2CC(N)C2=O 1317149 CHEMBL1995858 0 301.36 -3.22 138.03 6 3 0 3 N 8.7 1.81 1.81 1.78 0 20 .47 7 4 0 301.1096 NEUTRAL C12H19N3O4S CC(C)(N)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O 1317247 CHEMBL1995956 0 452.13 5.05 42.43 3 0 1 3 N 10.2 2.65 .02 3 26 .32 4 0 1 449.9537 BASE C19H13BrCl2N2O2 COc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4cc(Br)ccc4nc3Cl 1318303 CHEMBL1997012 0 508.68 .79 175.88 8 2 1 7 N 7.44 1.41 .42 -.36 1 33 .4 8 2 0 508.1273 NEUTRAL C22H28N4O4S3 CCCN1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4 1318561 CHEMBL1997270 0 331.75 1.52 95.66 4 3 0 3 N 10.27 5.25 2.58 2 23 .45 6 4 0 331.0724 BASE C16H14ClN3O3 Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cccc(O)c3 1318973 CHEMBL1997682 0 345.78 1.75 84.66 4 2 0 4 N 9.23 1.25 .77 .76 2 24 .5 6 3 0 345.088 NEUTRAL C17H16ClN3O3 COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccc(N)cc3 1319047 CHEMBL1997756 0 401.84 1.96 87.74 4 2 0 6 N 3.41 2.96 2.96 2 28 .57 7 2 0 401.1142 NEUTRAL C20H20ClN3O4 CCOc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Cl)C2=O)c3ccccc3 1319662 CHEMBL1998371 0 531.58 2.89 98.74 4 3 1 4 N .17 2.12 2.12 2 28 .42 7 3 0 528.904 NEUTRAL C18H14Br2ClN3O4 CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cc(Br)cc(Br)c3O 1319689 CHEMBL1998398 0 489.55 3.02 95.66 4 3 0 3 N 12.47 2.99 2.99 2 25 .35 6 4 0 486.8934 NEUTRAL C16H12Br2ClN3O3 Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cc(Br)cc(Br)c3O 1320193 CHEMBL1998902 0 417.46 4.63 78.59 5 0 0 7 N 7.33 3.32 2.95 3 31 .32 7 0 0 417.1689 NEUTRAL C24H23N3O4 CCN([C@@H]1[C@@H](N(C1=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(OC)cc3)c4ccccc4 1320544 CHEMBL1999253 0 374.82 2.51 67.87 4 1 0 6 N 11.77 2.76 2.76 2 26 .62 6 1 0 374.1033 NEUTRAL C19H19ClN2O4 COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1321011 CHEMBL1999720 0 499.54 3.69 73.21 4 1 0 2 N 1.09 1.09 2 26 .51 6 1 0 496.8777 C17H10Br2ClN3O3 Oc1c(Br)cc(Br)cc1C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1321147 CHEMBL1999856 0 447.87 1.58 106.2 6 2 0 7 N 5.83 5.83 2 31 .49 9 2 0 447.1197 C21H22ClN3O6 COc1cc(cc(OC)c1OC)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3 1321847 CHEMBL2000556 0 349.21 3.21 49.41 2 1 0 4 N 5.01 5.07 5.07 2 23 .68 4 1 0 348.0432 NEUTRAL C17H14Cl2N2O2 ClC1C(N(NC(=O)Cc2ccccc2)C1=O)c3ccc(Cl)cc3 1323076 CHEMBL2001785 0 1396.46 1395.5183 C55H81N17O22S2 CC(O)CNCCNC(=O)c1csc(n1)c2csc(CCNC(=O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c3nc(nc(N)c3C)C4CC(=O)N4CC(N)C(=O)N)C(OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(OC(=O)N)C6O)c7c[nH]cn7)C(C)O)n2 1323666 CHEMBL2002375 0 370.75 2.32 98.79 5 0 0 3 N 8.64 8.64 2 26 .36 8 0 0 370.0469 NEUTRAL C17H11ClN4O4 [O-][N+](=O)c1cccc(c1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1323766 CHEMBL2002475 0 315.75 1.77 75.43 3 2 0 3 N 4.35 2.16 2.16 2 22 .52 5 3 0 315.0775 NEUTRAL C16H14ClN3O2 Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccccc3 1324082 CHEMBL2002791 0 393.87 2.82 43.86 3 0 0 4 N 4.73 .34 10.02 7.04 2 28 .59 5 0 0 393.1244 ACID C22H20ClN3O2 CN1N(C(=O)C(=C1C)N2C(\C=C\c3ccccc3)C(Cl)C2=O)c4ccccc4 1325202 CHEMBL2003911 0 355.78 2.41 62.21 4 0 0 3 N 12.91 12.38 12.38 2 25 .63 6 0 0 355.0724 NEUTRAL C18H14ClN3O3 COc1ccc(cc1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O 1325224 CHEMBL2003933 0 330.77 2.3 69.64 3 2 0 4 N 11.87 7.27 7.27 2 23 .67 5 2 0 330.0771 NEUTRAL C17H15ClN2O3 Oc1cccc(c1)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1326532 CHEMBL2005241 0 336.43 3.18 32.78 3 0 0 5 N 9.55 4.59 4.59 2 25 .79 4 0 0 336.1838 NEUTRAL C21H24N2O2 CC1(C)COC2C(N(Cc3ccccc3)Cc4ccccc4)C(=O)N12 1326993 CHEMBL2005702 0 500.4 5.84 40.54 2 1 2 2 N 6.44 1.46 5.64 3.91 2 23 .32 3 1 1 496.7987 ACID C15H8Br2Cl3NO2 Oc1c(Cl)cc(Br)c(Cl)c1N2C(C(Cl)C2=O)c3cccc(Br)c3 1327360 CHEMBL2006069 0 303.35 1.69 63.68 4 0 0 7 N 6.38 6.38 1 22 .44 5 0 0 303.1471 NEUTRAL C17H21NO4 CC(C)(C)OC(=O)CN1C(CC(=O)c2ccccc2)CC1=O 1327760 CHEMBL2006469 0 474.57 -1.16 167.13 7 4 0 9 N 4.81 4.81 1 33 .33 9 5 0 474.1937 C23H30N4O5S CC(C)C[C@H](NC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)[C@@H](N)Cc3ccccc3)C(=O)N12)C(=O)O 1328628 CHEMBL2007337 0 350.2 2.43 75.43 3 2 0 3 N 8.98 2.28 2.25 2 23 .51 5 3 0 349.0385 NEUTRAL C16H13Cl2N3O2 Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccccc3Cl 1331933 CHEMBL2010889 0 424.47 2.49 129.08 6 2 0 5 N 7.5 4.18 3.91 2 30 .56 7 2 0 424.1093 NEUTRAL C22H20N2O5S CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(cc3)C(=O)c4ccccc4)C(=O)N2[C@H]1C(=O)O 1331934 CHEMBL2010890 0 458.91 3.16 129.08 6 2 0 5 N 10.31 3.61 9.93 9.93 2 31 .52 7 2 0 458.0703 NEUTRAL C22H19ClN2O5S CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(cc3)C(=O)c4ccccc4Cl)C(=O)N2[C@H]1C(=O)O 1331935 CHEMBL2010891 0 458.91 3.16 129.08 6 2 0 5 N 10.45 3.39 3.39 2 31 .52 7 2 0 458.0703 NEUTRAL C22H19ClN2O5S CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(cc3)C(=O)c4ccc(Cl)cc4)C(=O)N2[C@H]1C(=O)O 1331936 CHEMBL2010892 0 469.47 2.39 174.9 8 2 0 6 N 4.55 4.55 2 33 .28 10 2 0 469.0944 NEUTRAL C22H19N3O7S CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(cc3)C(=O)c4cccc(c4)[N+](=O)[O-])C(=O)N2[C@H]1C(=O)O 1331937 CHEMBL2010893 0 469.47 2.39 174.9 8 2 0 6 N 3.16 .33 -3.33 2 33 .28 10 2 0 469.0944 ACID C22H19N3O7S CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(cc3)C(=O)c4ccc(cc4)[N+](=O)[O-])C(=O)N2[C@H]1C(=O)O 1331938 CHEMBL2010894 0 438.5 2.98 129.08 6 2 0 5 N 6.89 -1.27 -.77 2 31 .55 7 2 0 438.1249 NEUTRAL C23H22N2O5S Cc1ccc(cc1)C(=O)c2cccc(c2)C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O 1331939 CHEMBL2010895 0 431.51 1.42 132.32 6 2 0 4 N 9.55 3.44 1.7 -1.75 1 30 .69 8 2 0 431.1515 NEUTRAL C21H25N3O5S CC1(C)S[C@@H]2[C@H](NC(=O)c3cccc(c3)C(=O)N4CCCCC4)C(=O)N2[C@H]1C(=O)O 1331940 CHEMBL2010896 0 378.4 .86 138.31 7 2 0 5 N 5.05 2.24 2.24 1 26 .44 8 2 0 378.0886 NEUTRAL C17H18N2O6S CC(=O)Oc1ccc(cc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1332804 CHEMBL2011751 0 565.57 6.09 119.44 8 1 2 12 N 9.81 4.97 2.91 4 42 .16 9 1 1 565.1737 BASE C33H27NO8 Oc1ccc(C[C@H]2[C@H](N(C(=O)Oc3cccc(c3)C(=O)OCc4ccccc4)C2=O)C(=O)OCc5ccccc5)cc1 1337247 CHEMBL2021672 0 712.67 -2.93 352.54 17 7 3 11 N 4.36 4.36 1 48 .07 22 8 2 712.133 NEUTRAL C24H28N10O12S2 C[C@H](O)CN1C(=O)N(N=C1C2=CC(=O)C(=CN2)O)S(=O)(=O)NC(=O)N3[C@@H](C)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O 1337249 CHEMBL2021674 0 714.64 -4.2 372.77 18 8 3 12 N 9.86 1.18 1.18 1 48 .06 23 9 2 714.1122 NEUTRAL C23H26N10O13S2 CC(C)(O\N=C(/C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)N2N=C(N(C[C@@H](O)CO)C2=O)C3=CC(=O)C(=CN3)O)C1=O)\c4csc(N)n4)C(=O)O 1337270 CHEMBL2021695 0 728.67 -3.82 372.77 18 8 3 12 N 12.22 7.95 3.95 3.37 1 49 .06 23 9 2 728.1279 NEUTRAL C24H28N10O13S2 C[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N3N=C(N(C[C@@H](O)CO)C3=O)C4=CC(=O)C(=CN4)O 1337271 CHEMBL2021696 U-78608 0 654.59 -3.15 332.31 16 6 3 9 N 3.59 .74 3.78 .3 1 44 .09 21 7 2 654.0911 ACID C21H22N10O11S2 CN1C(=O)N(N=C1C2=CC(=O)C(=CN2)O)S(=O)(=O)NC(=O)N3C[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O 1339086 CHEMBL2023705 Salmotin | Adicillin | Penicillin N | Synnematin B | Cephalosporin N 0 359.4 -3.37 175.33 8 4 0 7 N 12.83 -1.36 -1.36 0 24 .34 9 5 0 359.1151 NEUTRAL C14H21N3O6S CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O 1341416 CHEMBL2029184 Sulopenem | CP-70429 0 349.45 -.21 164.71 7 2 0 4 N 13.24 5.56 2.62 2.61 0 21 .66 6 2 0 349.0112 NEUTRAL C12H15NO5S3 C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)S[C@H]3CC[S+]([O-])C3 1342403 CHEMBL2030349 0 297.76 2.81 71.91 4 0 0 5 N 4.08 4.08 1 19 .36 4 0 0 297.0226 C13H12ClNO3S CSN1[C@H]([C@@H](OC(=O)C=C)C1=O)c2ccccc2Cl 1344284 CHEMBL2032212 0 329.35 2 68.23 5 1 0 5 N 2.27 3.49 3.49 2 24 .85 6 1 0 329.1263 NEUTRAL C18H19NO5 COc1ccc(cc1)[C@@H]2[C@H](O)C(=O)N2c3cc(OC)cc(OC)c3 1344285 CHEMBL2032213 0 329.35 2 68.23 5 1 0 5 N 13.42 8.52 2.15 1.09 2 24 .85 6 1 0 329.1263 BASE C18H19NO5 COc1ccc(cc1)[C@H]2[C@H](O)C(=O)N2c3cc(OC)cc(OC)c3 1344286 CHEMBL2032214 0 375.37 1.74 97.69 7 2 0 6 N 12.89 8.49 1.16 .12 2 27 .74 8 2 0 375.1318 NEUTRAL C19H21NO7 COc1ccc(cc1O)[C@@H]2[C@H](O)C(=O)N2c3cc(OC)c(OC)c(OC)c3 1344392 CHEMBL2032319 0 375.37 1.74 97.69 7 2 0 6 N 11.84 4.12 4.12 2 27 .74 8 2 0 375.1318 NEUTRAL C19H21NO7 COc1ccc(cc1O)[C@H]2[C@H](O)C(=O)N2c3cc(OC)c(OC)c(OC)c3 1344393 CHEMBL2032320 0 375.37 1.74 97.69 7 2 0 6 N .55 2.43 2.43 2 27 .74 8 2 0 375.1318 NEUTRAL C19H21NO7 COc1ccc(cc1O)N2[C@@H]([C@H](O)C2=O)c3cc(OC)c(OC)c(OC)c3 1344394 CHEMBL2032321 0 375.37 1.74 97.69 7 2 0 6 N 6.78 4.75 3.63 2 27 .74 8 2 0 375.1318 NEUTRAL C19H21NO7 COc1ccc(cc1O)N2[C@H]([C@H](O)C2=O)c3cc(OC)c(OC)c(OC)c3 1344395 CHEMBL2032322 0 404.37 1.88 123.28 8 1 0 7 N 6.99 2.45 1.52 2 29 .42 10 1 0 404.122 NEUTRAL C19H20N2O8 COc1ccc(cc1[N+](=O)[O-])[C@@H]2[C@H](O)C(=O)N2c3cc(OC)c(OC)c(OC)c3 1344396 CHEMBL2032323 0 374.39 1.24 103.48 7 2 0 6 N 13.75 7.53 2.4 2.17 2 27 .58 8 3 0 374.1478 NEUTRAL C19H22N2O6 COc1ccc(cc1N)[C@@H]2[C@H](O)C(=O)N2c3cc(OC)c(OC)c(OC)c3 1344523 CHEMBL2032448 0 968.17 1.79 297.6 12 7 3 27 N 8.63 .61 2.59 2.57 3 69 .03 18 9 2 967.4626 NEUTRAL C50H65N9O9S CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCCSC3CC(=O)N(C3=O)c4ccc(CCC(=O)N5CCC5=O)cc4 1344524 CHEMBL2032449 0 1082.27 1081.5055 C54H71N11O11S CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCSC3CC(=O)N(C3=O)c4ccc(CCC(=O)N5CCC5=O)cc4 1344525 CHEMBL2032450 0 1198.43 1197.5893 C60H83N11O13S CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCCSC3CC(=O)N(CCC(=O)NCCOCCOCCC(=O)Nc4ccc(CCC(=O)N5CCC5=O)cc4)C3=O 1344526 CHEMBL2032451 0 1312.53 1311.6322 C64H89N13O15S CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCSC3CC(=O)N(CCC(=O)NCCOCCOCCC(=O)Nc4ccc(CCC(=O)N5CCC5=O)cc4)C3=O 1344527 CHEMBL2032452 0 1281.5 1280.6706 C67H88N14O12 CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)N3CCC(CC(=O)NCCOCCOCC(=O)NCC(=O)NCc4cn(nn4)c5ccc(cc5)C(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)CC3 1344528 CHEMBL2032453 0 1267.48 1266.655 C66H86N14O12 CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)N3CCC(CC3)C(=O)NCCOCCOCC(=O)NCC(=O)NCc4cn(nn4)c5ccc(cc5)C(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6 1349768 CHEMBL2043328 0 513.55 2.04 123.07 8 1 1 5 N 5.53 2.38 2.3 3 38 .41 11 1 1 513.2125 NEUTRAL C27H27N7O4 Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)N5CCC5=O)c6cc(O)ncn6 1352919 CHEMBL2051961 0 455.47 -.91 227.05 11 3 1 8 N 3.25 4.94 1.83 1 30 .19 12 4 1 455.0569 ACID C16H17N5O7S2 CO\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3csc(N)n3 1354444 CHEMBL2058680 0 328.34 .67 73.8 4 2 0 3 N 10.99 2.7 2.7 1 24 .8 6 2 0 328.1336 NEUTRAL C17H17FN4O2 Fc1ccc(CC2=NNC(=O)C3=C2NCCC3)cc1N4CCC4=O 1355539 CHEMBL2059764 0 401.25 3.86 78.09 3 2 0 4 N 9.66 4.64 4.64 3 27 .52 6 2 0 400.0494 NEUTRAL C19H14Cl2N4O2 Cl[C@@H]1[C@H](N(NC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3)C1=O)c4ccccc4 1355542 CHEMBL2059767 0 431.27 3.84 87.32 4 2 0 5 N 8.36 2.09 5.39 5.34 3 29 .48 7 2 0 430.0599 NEUTRAL C20H16Cl2N4O3 COc1ccc(cc1)[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4 1355544 CHEMBL2059769 0 461.3 3.83 96.55 5 2 0 6 N .72 6.55 6.55 3 31 .43 8 2 0 460.0705 NEUTRAL C21H18Cl2N4O4 COc1ccc(cc1OC)[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4 1355608 CHEMBL2059832 0 447.27 3.6 107.55 5 3 0 5 N 2.03 2.03 3 30 .41 8 3 0 446.0549 NEUTRAL C20H16Cl2N4O4 COc1cc(ccc1O)[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4 1355611 CHEMBL2059835 0 417.25 3.62 98.32 4 3 0 4 N 13.36 3.16 6.63 6.63 3 28 .45 7 3 0 416.0443 NEUTRAL C19H14Cl2N4O3 Oc1ccccc1[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4 1355614 CHEMBL2059838 0 417.25 3.62 98.32 4 3 0 4 N 11.61 5.33 5.33 3 28 .45 7 3 0 416.0443 NEUTRAL C19H14Cl2N4O3 Oc1ccc(cc1)[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4 1355617 CHEMBL2059841 0 446.24 3.75 123.91 5 2 0 5 N 9.55 4.18 -.27 -.27 3 30 .27 9 2 0 445.0345 NEUTRAL C19H13Cl2N5O4 [O-][N+](=O)c1ccccc1[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4 1355620 CHEMBL2059844 0 446.24 3.75 123.91 5 2 0 5 N 13.94 7.94 3.22 2.58 3 30 .27 9 2 0 445.0345 NEUTRAL C19H13Cl2N5O4 [O-][N+](=O)c1cccc(c1)[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4 1355623 CHEMBL2059847 0 435.69 4.52 78.09 3 2 0 4 N 6.11 5.7 6.67 5.42 3 28 .47 6 2 0 434.0104 ACID C19H13Cl3N4O2 Cl[C@@H]1[C@H](N(NC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3)C1=O)c4ccccc4Cl 1355626 CHEMBL2059850 0 435.69 4.52 78.09 3 2 0 4 N 4.5 5.49 1.18 3 28 .47 6 2 0 434.0104 ACID C19H13Cl3N4O2 Cl[C@@H]1[C@H](N(NC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3)C1=O)c4ccc(Cl)cc4 1357302 CHEMBL2063899 0 498.52 -1.53 276.89 13 3 1 8 N 1.63 1.2 1.2 2 32 .16 14 4 1 498.0198 NEUTRAL C15H14N8O6S3 CO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nncs3)\c4nsc(N)n4 1357303 CHEMBL2063900 0 512.54 -1.18 276.89 13 3 2 9 N 7.66 2.31 2.22 2 33 .15 14 4 1 512.0355 NEUTRAL C16H16N8O6S3 CCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nncs3)\c4nsc(N)n4 1357304 CHEMBL2063901 0 526.57 -.81 276.89 13 3 2 9 N 7.75 4.33 3.82 2 34 .16 14 4 1 526.0511 NEUTRAL C17H18N8O6S3 CC(C)O\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nncs3)\c4nsc(N)n4 1357305 CHEMBL2063902 0 554.62 .25 276.89 13 3 2 12 N 6.07 3.86 3.81 2 36 .1 14 4 1 554.0824 NEUTRAL C19H22N8O6S3 CCCCCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nncs3)\c4nsc(N)n4 1357306 CHEMBL2063903 0 554.62 .05 276.89 13 3 2 11 N 13.94 7.4 3.24 3.08 2 36 .11 14 4 1 554.0824 NEUTRAL C19H22N8O6S3 CC(C)CCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nncs3)\c4nsc(N)n4 1357307 CHEMBL2063904 0 552.61 -.13 276.89 13 3 2 9 N 8.72 -.7 -.72 2 36 .16 14 4 1 552.0668 NEUTRAL C19H20N8O6S3 Nc1nc(ns1)\C(=N\OC2CCCC2)\C(=O)N[C@H]3[C@H]4COC(=C(N4C3=O)C(=O)O)CSc5nncs5 1357308 CHEMBL2063905 0 566.63 .33 276.89 13 3 2 9 N 13.94 8.34 2.22 1.66 2 37 .16 14 4 1 566.0824 NEUTRAL C20H22N8O6S3 Nc1nc(ns1)\C(=N\OC2CCCCC2)\C(=O)N[C@H]3[C@H]4COC(=C(N4C3=O)C(=O)O)CSc5nncs5 1357309 CHEMBL2063906 0 526.51 -2.69 286.7 15 4 2 10 N 10.46 3.16 3.16 2 35 .11 17 5 1 526.0801 NEUTRAL C16H18N10O7S2 CO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO)\c4nsc(N)n4 1357310 CHEMBL2063907 0 540.53 -2.34 286.7 15 4 2 11 N 4.33 .8 3.78 .8 2 36 .1 17 5 1 540.0958 ACID C17H20N10O7S2 CCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO)\c4nsc(N)n4 1357311 CHEMBL2063908 0 554.56 -1.97 286.7 15 4 2 11 N 9.72 3.78 3.78 2 37 .1 17 5 1 554.1114 NEUTRAL C18H22N10O7S2 CC(C)O\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO)\c4nsc(N)n4 1357312 CHEMBL2063909 0 582.61 -.91 286.7 15 4 2 14 N 11.16 3.52 3.52 2 39 .07 17 5 1 582.1427 NEUTRAL C20H26N10O7S2 CCCCCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO)\c4nsc(N)n4 1357313 CHEMBL2063910 0 582.61 -1.11 286.7 15 4 2 13 N 11.49 4.8 .99 .99 2 39 .07 17 5 1 582.1427 NEUTRAL C20H26N10O7S2 CC(C)CCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO)\c4nsc(N)n4 1357314 CHEMBL2063911 0 580.6 -1.29 286.7 15 4 2 11 N 11.61 4.74 1.18 1.17 2 39 .1 17 5 1 580.1271 NEUTRAL C20H24N10O7S2 Nc1nc(ns1)\C(=N\OC2CCCC2)\C(=O)N[C@H]3[C@H]4COC(=C(N4C3=O)C(=O)O)CSc5nnnn5CCO 1357315 CHEMBL2063912 0 594.62 -.83 286.7 15 4 2 11 N 7.33 2.29 2.02 2 40 .11 17 5 1 594.1427 NEUTRAL C21H26N10O7S2 Nc1nc(ns1)\C(=N\OC2CCCCC2)\C(=O)N[C@H]3[C@H]4COC(=C(N4C3=O)C(=O)O)CSc5nnnn5CCO 1357614 CHEMBL2064208 0 504.58 4.43 85.17 6 1 1 10 N 4.24 3.64 .79 5 38 .28 8 1 0 504.2274 ACID C30H28N6O2 O=C1[C@@H](Oc2ccccc2)[C@H](N1CCCn3cnc4c(NCc5ccccc5)ncnc34)c6ccccc6 1357692 CHEMBL2064286 0 587.5 5.58 85.17 6 1 2 11 N 12.67 10.33 10.33 5 41 .2 8 1 1 586.1651 NEUTRAL C31H28Cl2N6O2 Clc1ccc([C@@H]2[C@H](OCc3ccccc3)C(=O)N2CCCn4cnc5c(NCc6ccccc6)ncnc45)c(Cl)c1 1357693 CHEMBL2064287 0 504.58 4.19 85.17 6 1 1 10 N 4.7 1.79 10.62 7.96 5 38 .29 8 1 0 504.2274 ACID C30H28N6O2 O=C1[C@@H](OCc2ccccc2)[C@H](N1CCn3cnc4c(NCc5ccccc5)ncnc34)c6ccccc6 1357694 CHEMBL2064288 0 520.58 4.35 94.4 7 1 1 10 N 8.82 8.51 7.08 5 39 .27 9 1 0 520.2223 BASE C30H28N6O3 COc1ccccc1[C@@H]2[C@H](Oc3ccccc3)C(=O)N2CCn4cnc5c(NCc6ccccc6)ncnc45 1357695 CHEMBL2064289 0 505.57 4.6 82.37 6 0 1 10 N 8.31 8.31 5 38 .26 8 0 0 505.2114 C30H27N5O3 O=C1[C@@H](Oc2ccccc2)[C@H](N1CCCn3cnc4c(OCc5ccccc5)ncnc34)c6ccccc6 1357697 CHEMBL2064291 0 454.57 4.41 75.94 5 1 0 10 N 9.39 3.45 1.48 4 34 .36 7 1 0 454.2481 BASE C27H30N6O CCCN1[C@@H]([C@@H](CCCn2cnc3c(NCc4ccccc4)ncnc23)C1=O)c5ccccc5 1357698 CHEMBL2064292 0 472.56 4.47 75.94 5 1 0 9 N 4.82 .96 .96 4 35 .36 7 1 0 472.2387 NEUTRAL C27H29FN6O CC(C)N1[C@@H]([C@@H](CCCn2cnc3c(NCc4ccccc4)ncnc23)C1=O)c5ccccc5F 1357699 CHEMBL2064293 0 441.52 3.98 73.14 5 0 0 8 N 10.02 2.35 .09 .09 4 33 .39 7 0 0 441.2165 NEUTRAL C26H27N5O2 CC(C)N1[C@@H]([C@@H](CCn2cnc3c(OCc4ccccc4)ncnc23)C1=O)c5ccccc5 1357703 CHEMBL2064296 0 440.54 3.81 75.94 5 1 0 8 N 11.48 4.78 -.91 -.91 4 33 .42 7 1 0 440.2325 NEUTRAL C26H28N6O CC(C)N1[C@@H]([C@@H](CCn2cnc3c(NCc4ccccc4)ncnc23)C1=O)c5ccccc5 1357704 CHEMBL2064297 0 484.59 3.86 85.17 6 1 0 10 N 3.27 3.81 .71 4 36 .34 8 1 0 484.2587 ACID C28H32N6O2 CO[C@H]1[C@H](N(CCCn2cnc3c(NCc4ccccc4)ncnc23)C1=O)c5ccc(cc5)C(C)C 1357705 CHEMBL2064298 0 525 5.03 85.17 6 1 2 9 N 8.52 8.52 5 38 .27 8 1 1 524.1728 NEUTRAL C29H25ClN6O2 Clc1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2CCn4cnc5c(NCc6ccccc6)ncnc45 1357706 CHEMBL2064299 0 490.56 4.37 85.17 6 1 0 9 N 6.86 2.79 2.63 5 37 .31 8 1 0 490.2117 NEUTRAL C29H26N6O2 O=C1[C@@H](Oc2ccccc2)[C@H](N1CCn3cnc4c(NCc5ccccc5)ncnc34)c6ccccc6 1357710 CHEMBL2064303 0 489.57 4.84 73.14 5 0 0 9 N 4.47 3.01 6.1 4.16 5 37 .28 7 0 0 489.2165 ACID C30H27N5O2 O=C1[C@H](CCn2cnc3c(OCc4ccccc4)ncnc23)[C@H](N1Cc5ccccc5)c6ccccc6 1360045 CHEMBL2069901 0 616.54 -2.1 334.05 16 7 3 13 N 1.26 1.26 2 41 .03 19 8 2 616.053 NEUTRAL C20H20N6O13S2 Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@@H](COC(=O)CNC(=O)c3ccc(O)c(O)c3)N(C2=O)S(=O)(=O)O 1360046 CHEMBL2069902 0 644.59 -1.3 334.06 16 7 3 13 N 2.07 6.42 3.89 .72 2 43 .03 19 8 2 644.0843 ACID C22H24N6O13S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)CNC(=O)c2ccc(O)c(O)c2)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1360047 CHEMBL2069903 0 645.58 -3.61 342.92 17 7 3 13 N 9.23 .09 3.46 3.45 1 43 .04 20 8 2 645.0795 NEUTRAL C21H23N7O13S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)CNC(=O)C2=CC(=O)C(=CN2)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1360048 CHEMBL2069904 0 661.58 -3.67 354.37 18 7 3 13 N 10.16 5.44 4.47 4.46 1 44 .04 21 8 2 661.0744 NEUTRAL C21H23N7O14S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)CNC(=O)C2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1360049 CHEMBL2069905 0 671.57 -2.03 351.3 18 6 3 12 N 9.86 6.02 7.41 7.4 2 45 .05 21 7 2 671.0588 NEUTRAL C22H21N7O14S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)c2onc(c2)C3=CC(=O)C(=CN3O)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O 1360050 CHEMBL2069906 0 655.57 -1.98 339.86 17 6 3 12 N 3.14 4.14 .5 2 44 .05 20 7 2 655.0639 ACID C22H21N7O13S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)c2onc(c2)C3=CC(=O)C(=CN3)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O 1360051 CHEMBL2069907 0 671.64 -1.86 354.96 17 6 3 12 N 11.37 1.6 1.13 1.13 2 44 .05 19 7 2 671.041 NEUTRAL C22H21N7O12S3 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)c2csc(n2)C3=CC(=O)C(=CN3)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O 1360052 CHEMBL2069908 0 666.6 -2.4 339.6 18 6 3 12 N 7.21 3.95 3.73 2 45 .05 20 7 2 666.0799 NEUTRAL C23H22N8O12S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)c2ccnc(n2)C3=CC(=O)C(=CN3)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O 1360053 CHEMBL2069909 0 670.59 -2.68 354.1 17 7 3 11 N 6.97 3.09 2.95 2 45 .06 21 8 2 670.0748 NEUTRAL C22H22N8O13S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)c2onc(c2)C3=CC(=O)C(=CN3O)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O 1362632 CHEMBL2074822 Cefluprenam 0 556.59 -4.08 259.56 11 3 2 12 N 2.55 -4.73 -4.39 1 37 .1 14 5 1 556.1323 ACID C20H25FN8O6S2 CC[N+](C)(C\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OCF)\c3nsc(N)n3)C2=O)C(=O)[O-])CC(=O)N 1362747 CHEMBL2074936 FK089 0 410.42 -.38 194.95 10 3 0 8 N 2.66 .49 -.55 -5.3 1 27 .29 10 3 0 410.0355 ACID C15H14N4O6S2 OC(=O)CO\N=C(/C(=C)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)\c3cscn3 1363875 CHEMBL2079644 0 427.33 -2.57 142.19 7 4 0 6 N 2.72 .53 .53 1 30 .37 9 5 0 427.0991 NEUTRAL C18H16F3N3O6 N[C@@H](C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)\C=C/C(F)(F)F)c3ccc(O)cc3 1363876 CHEMBL2079645 0 373.36 -3.02 142.19 7 4 0 5 N 2.72 1.04 1.04 1 27 .4 9 5 0 373.1274 NEUTRAL C18H19N3O6 C\C=C/C1=C(N2[C@H](CO1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 1364859 CHEMBL2087199 Terminamine A 0 472.7 3.79 60.85 4 1 0 4 N 9.45 10.87 8.86 0 34 .63 5 1 0 472.3665 BASE C29H48N2O3 CC(C)[C@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@H](O)[C@@H]5[C@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O)C1=O 1364860 CHEMBL2087200 Terminamine B 0 590.79 2.01 116.61 8 2 1 8 N 12.88 1.07 1.98 1.98 0 42 .33 9 2 0 590.3931 NEUTRAL C33H54N2O7 CC(C)[C@H]1CN([C@H]2C[C@@H](OC(=O)C)[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5C[C@H](O)[C@H]([C@H](C)N(C)C)[C@@]5(C)C[C@@H](OC(=O)C)[C@H]34)[C@H]2O)C1=O 1364861 CHEMBL2087201 Terminamine C 0 632.87 3.39 116.61 8 2 1 10 N 9.1 8.65 7.89 6.59 0 45 .28 9 2 0 632.4401 BASE C36H60N2O7 CC(C)CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H](O)[C@@H]2[C@H](C)N(C)C)[C@@H]3CC[C@H]4[C@@H](O)[C@H](C[C@@H](OC(=O)C)[C@]4(C)[C@@H]13)N5C[C@H](C(C)C)C5=O 1364866 CHEMBL2087206 Pachystermine B 0 458.72 4.88 43.78 3 1 0 4 N 3.66 2.51 2.51 0 33 .61 4 1 0 458.3872 NEUTRAL C29H50N2O2 CC(C)[C@@H]1CN([C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H]([C@H](C)N(C)C)[C@@]5(C)CC[C@H]34)[C@H]2O)C1=O 1364867 CHEMBL2087207 Pachystermine A 0 456.7 5.02 40.62 3 0 1 4 N 13.79 4.34 4.34 0 33 .56 4 0 1 456.3716 NEUTRAL C29H48N2O2 CC(C)[C@@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC[C@H]3C2=O)[C@H](C)N(C)C)C1=O 1368321 CHEMBL2093132 0 403.48 -1.39 166.27 6 3 0 4 N 10.6 2.92 2.92 2 27 .53 7 4 0 403.066 NEUTRAL C18H17N3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4ccccc34)C2=O)C(=O)O 1370060 CHEMBL2097107 Co-Amoxiclav 0 C24H28N4O10S CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.OC\C=C\4/O[C@@H]5CC(=O)N5[C@H]4C(=O)O 1376034 CHEMBL2103764 Cefetamet | Cefetamet Pivoxil HCl 0 397.43 -.2 200.74 9 3 0 5 N 8.02 1.91 1.36 1 26 .34 10 4 0 397.0515 NEUTRAL C14H15N5O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C)\c3csc(N)n3 1376056 CHEMBL2103786 Sulbenicillin | Sulbenicillin Sodium | Sulfobenzylpenicillin 0 414.45 .42 174.75 8 3 0 5 N 2.97 8.47 .95 -1.59 1 27 .46 9 3 0 414.0555 ACID C16H18N2O7S2 CC1(C)S[C@@H]2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O 1376142 CHEMBL2103872 CXA-101 | FR-264205 | Ceftolozane | Ceftolozane Sulfate 0 666.69 -6.4 355.75 15 7 3 12 N 8.14 2.45 1.66 2 45 .05 20 10 2 666.1751 NEUTRAL C23H30N12O8S2 Cn1c(N)c(NC(=O)NCCN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)[O-])\c4nsc(N)n4)C3=O)C(=O)O 1376172 CHEMBL2103902 Cefpimizole | U-63196E | AC-1370 | U-63196 | Cefpimizole Sodium 0 670.67 -1.74 276.54 12 5 2 12 N 4.39 9.16 1.02 -1.01 3 46 .08 16 5 1 670.1152 ZWITTERION C28H26N6O10S2 OC(=O)C1=C(C[n+]2ccc(CCS(=O)(=O)[O-])cc2)CS[C@@H]3[C@H](NC(=O)[C@H](NC(=O)c4nc[nH]c4C(=O)O)c5ccccc5)C(=O)N13 1376177 CHEMBL2103907 Penimocycline 0 805.85 -3.31 291.66 15 9 3 9 N 12.3 2.4 2.4 2 57 .07 17 9 2 805.2629 NEUTRAL C39H43N5O12S CN(C)[C@H]1C2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN[C@@H](C(=O)N[C@H]4[C@H]5SC(C)(C)[C@@H](N5C4=O)C(=O)O)c6ccccc6)C(=O)c7c(O)cccc7[C@@]3(C)O 1376234 CHEMBL2103964 Rotamicillin 0 549.64 1.25 165.49 8 4 1 8 N 3.08 .33 .92 -1.03 2 39 .36 10 4 0 549.2046 ACID C28H31N5O5S CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)c5ccccc5)C(=O)N2[C@H]1C(=O)O 1376252 CHEMBL2103982 Piroxicillin 0 672.69 .83 299.95 13 8 3 9 N 3.66 3.66 3 46 .15 17 9 2 672.1421 C27H28N8O9S2 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3cnc(Nc4ccc(cc4)S(=O)(=O)N)nc3O)c5ccc(O)cc5)C(=O)N2[C@H]1C(=O)O 1376337 CHEMBL2104067 110264 | Cefaparole 0 493.58 -2.12 237.58 10 4 0 7 N 12.66 2.23 1.42 1.42 2 32 .24 10 5 0 493.0548 NEUTRAL C19H19N5O5S3 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](N)c4ccc(O)cc4)C3=O)C(=O)O)s1 1376410 CHEMBL2104140 Cefrotil 0 414.48 .52 136.39 7 3 0 5 N 10.01 8.49 4.1 2.98 1 29 .6 8 3 0 414.1362 NEUTRAL C20H22N4O4S CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)C2=O)C(=O)O 1376420 CHEMBL2104150 0 363.39 -3.01 147.26 7 3 0 5 N -2.1 -2.1 1 25 .47 8 4 0 363.0889 C16H17N3O5S COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 1376422 CHEMBL2104152 64011 | Cefuracetime 0 423.4 -.19 173.04 9 2 0 8 N -1.03 -1.03 1 29 .25 11 2 1 423.0736 C17H17N3O8S CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3occc3 1376442 CHEMBL2104172 Cefetrizole 0 437.52 1.04 207.11 8 3 0 7 N 10.35 4.83 2.13 2 28 .42 9 3 0 437.0286 BASE C16H15N5O4S3 OC(=O)C1=C(CSc2nc[nH]n2)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13 1376448 CHEMBL2104178 Ceftioxide 0 471.46 -2.02 238.02 11 3 1 8 N 13.9 6.63 6.63 1 31 .16 13 4 1 471.0519 NEUTRAL C16H17N5O8S2 CO\N=C(/C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)O)\c3csc(N)n3 1376536 CHEMBL2104266 SQ-11302 | Epicillin | Dexacillin 0 351.42 -2.32 138.03 6 3 0 4 N 2.91 6.1 2.42 0 24 .38 7 4 0 351.1253 ACID C16H21N3O4S CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O 1376708 CHEMBL2104438 Cefmatilen 0 514.58 -.16 303.92 13 5 2 8 N 9.32 5.7 3.81 2 32 .08 13 6 2 513.997 BASE C15H14N8O5S4 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)SCSc4cnn[nH]4 1376712 CHEMBL2104442 Cefivitril 0 453.52 -.68 229.99 11 2 1 8 N 6.69 6.69 1 29 .28 11 2 1 453.0348 C15H15N7O4S3 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CS\C=C\C#N)C3=O)C(=O)O 1376739 CHEMBL2104469 Cefdaloxime 0 413.43 -.92 220.97 10 4 0 6 N 7.1 4.27 4.19 1 27 .19 11 5 1 413.0464 NEUTRAL C14H15N5O6S2 COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3csc(N)n3)C2=O)C(=O)O 1177898 CHEMBL1831185 0 341.36 2.95 79.23 5 2 0 3 N 9.62 2.94 2.94 2 25 .84 6 2 0 341.1263 NEUTRAL C19H19NO5 CCc1cc([C@@H]2CC(=O)N2c3ccc4OCCOc4c3)c(O)cc1O 1177901 CHEMBL1831187 0 341.36 2.46 57.23 5 0 0 4 N 3.57 3.57 2 25 .8 6 0 0 341.1263 NEUTRAL C19H19NO5 COc1ccc(OC)c(c1)[C@@H]2CC(=O)N2c3ccc4OCCOc4c3 1177902 CHEMBL1831188 0 341.36 2.46 57.23 5 0 0 4 N 3.7 3.7 2 25 .8 6 0 0 341.1263 NEUTRAL C19H19NO5 COc1ccc([C@@H]2CC(=O)N2c3ccc4OCCOc4c3)c(OC)c1 1177903 CHEMBL1831189 0 313.3 2 79.23 5 2 0 2 N 9.29 1.95 1.94 2 23 .83 6 2 0 313.095 NEUTRAL C17H15NO5 Oc1ccc([C@@H]2CC(=O)N2c3ccc4OCCOc4c3)c(O)c1 1177904 CHEMBL1831190 0 313.35 3.14 70 4 2 0 4 N 9.62 .16 2.94 2.94 2 23 .85 5 2 0 313.1314 NEUTRAL C18H19NO4 CCc1cc([C@@H]2CC(=O)N2c3ccc(OC)cc3)c(O)cc1O 1177905 CHEMBL1831191 0 327.33 2.93 79.23 5 2 0 3 N 9.62 2.33 2.32 2 24 .85 6 2 0 327.1107 NEUTRAL C18H17NO5 CCc1cc([C@@H]2CC(=O)N2c3ccc4OCOc4c3)c(O)cc1O 1177906 CHEMBL1831192 0 373.4 3.11 88.46 6 2 0 6 N 9.62 2.64 2.63 2 27 .76 7 2 0 373.1525 NEUTRAL C20H23NO6 CCc1cc([C@@H]2CC(=O)N2c3cc(OC)c(OC)c(OC)c3)c(O)cc1O 1177907 CHEMBL1831193 0 417.45 4.44 79.23 5 2 0 4 N 9.62 3.87 3.87 3 31 .61 6 2 0 417.1576 NEUTRAL C25H23NO5 CCc1cc([C@@H]2[C@H](C(=O)N2c3ccc4OCCOc4c3)c5ccccc5)c(O)cc1O 1177983 CHEMBL1831269 0 433.5 4.48 57.23 5 0 0 8 N 4.14 4.14 3 32 .49 6 0 0 433.1889 NEUTRAL C26H27NO5 CCOc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1177984 CHEMBL1831270 0 407.43 4.35 48 4 0 0 6 N 3.78 3.78 3 30 .57 5 0 0 407.1533 NEUTRAL C24H22FNO4 COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3ccccc3)c4ccc(F)cc4 1177985 CHEMBL1831271 0 432.51 4.31 51.24 5 0 0 7 N 4.86 4.14 4.14 3 32 .52 6 0 0 432.2049 NEUTRAL C26H28N2O4 COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3ccccc3)c4ccc(cc4)N(C)C 1177986 CHEMBL1831272 0 479.52 4.1 75.69 7 0 0 9 N 3.56 3.56 3 35 .43 8 0 0 479.1944 NEUTRAL C27H29NO7 COc1ccc([C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4)c(OC)c1OC 1177987 CHEMBL1831273 0 479.52 4.1 75.69 7 0 0 9 N 5.11 5.11 3 35 .43 8 0 0 479.1944 NEUTRAL C27H29NO7 COc1cc(OC)c([C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4)c(OC)c1 1177988 CHEMBL1831274 0 479.52 4.1 75.69 7 0 0 9 N 3.13 3.13 3 35 .43 8 0 0 479.1944 NEUTRAL C27H29NO7 COc1cc(cc(OC)c1OC)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1177989 CHEMBL1831275 0 479.52 4.1 75.69 7 0 0 9 N 3.93 3.93 3 35 .43 8 0 0 479.1944 NEUTRAL C27H29NO7 COc1cc(OC)c(cc1OC)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1177990 CHEMBL1831276 0 449.5 4.12 66.46 6 0 0 8 N 3.34 3.34 3 33 .48 7 0 0 449.1838 NEUTRAL C26H27NO6 COc1ccc(cc1OC)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1177991 CHEMBL1831277 0 498.37 4.88 57.23 5 0 0 7 N 5.07 5.07 3 32 .44 6 0 0 497.0838 NEUTRAL C25H24BrNO5 COc1ccc(cc1Br)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1177992 CHEMBL1831278 0 439.5 5.06 48 4 0 1 6 N 4.68 4.68 4 33 .39 5 0 1 439.1784 NEUTRAL C28H25NO4 COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3ccccc3)c4cccc5ccccc45 1177993 CHEMBL1831279 0 445.51 4.6 57.23 5 0 0 8 N 4.68 4.68 3 33 .48 6 0 0 445.1889 NEUTRAL C27H27NO5 COc1ccc(\C=C\[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4)cc1 1177994 CHEMBL1831280 0 433.5 4.14 57.23 5 0 0 8 N 5.78 5.78 3 32 .5 6 0 0 433.1889 NEUTRAL C26H27NO5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2Cc3cc(OC)c(OC)c(OC)c3)c4ccccc4 1204534 CHEMBL1863963 0 334.45 4.16 23.55 2 0 0 4 N 8.75 4.65 3.17 2 25 .78 3 0 0 334.2045 BASE C22H26N2O Cc1ccc(cc1)N2C(C(CN3CCCCC3)C2=O)c4ccccc4 1205671 CHEMBL1865100 0 403.47 5.16 48 4 0 1 6 N 5.49 5.49 3 30 .53 5 0 1 403.1784 NEUTRAL C25H25NO4 COc1ccc(cc1OC)C2C(Oc3ccccc3)C(=O)N2c4ccc(C)c(C)c4 1206453 CHEMBL1865882 0 448.45 1.13 162.3 8 1 0 8 N 9.5 1.54 1.53 2 31 .46 11 1 1 448.1053 NEUTRAL C19H20N4O7S CC1=C(N2[C@H](SC1)[C@H](NC(=O)OCc3cc(C)on3)C2=O)C(=O)OCc4cc(C)on4 1215265 CHEMBL1874694 0 334.45 4.85 33.2 2 0 0 4 N 7.85 5.46 4.88 2 25 .75 3 0 0 334.2045 NEUTRAL C22H26N2O CCC(C)c1nc2CCCCc2c(N3CCC3=O)c1c4ccccc4 1216224 CHEMBL1875653 0 300.35 3.05 33.2 2 0 0 3 N 4.56 2.02 2.02 3 23 .7 3 0 0 300.1263 NEUTRAL C20H16N2O O=C1[C@H]([C@H](N1c2cccnc2)c3ccccc3)c4ccccc4 1217119 CHEMBL1876548 0 511.56 -.71 269.64 13 3 2 8 N 2.61 1.7 -.91 -4.66 2 33 .17 14 4 1 511.0515 ACID C16H17N9O5S3 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)/c4csc(N)n4 1217175 CHEMBL1876604 0 350.45 3.65 32.78 3 0 0 5 N 8.75 3.45 1.98 2 26 .77 4 0 0 350.1994 BASE C22H26N2O2 COc1ccc(cc1)N2C(C(CN3CCCCC3)C2=O)c4ccccc4 1220451 CHEMBL1879880 0 286.37 2.56 49.41 2 1 0 3 Y 1.03 2.15 2.15 1 21 .87 4 1 0 286.1681 NEUTRAL C17H22N2O2 Cc1ccc(NC(=O)C2(CCCCC2)N3CCC3=O)cc1 1224990 CHEMBL1884419 0 364.35 2.84 108.64 5 0 0 4 N 2.87 2.87 2 25 .47 7 0 0 364.0529 NEUTRAL C16H13FN2O5S C[C@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(F)cc3 1225140 CHEMBL1884569 0 300.35 3.05 33.2 2 0 0 3 N 6.29 3.53 3.49 3 23 .7 3 0 0 300.1263 NEUTRAL C20H16N2O O=C1[C@@H]([C@H](N1c2ccncc2)c3ccccc3)c4ccccc4 1227792 CHEMBL1887221 0 294.39 3.24 23.55 2 0 0 4 N 8.53 4.04 2.68 2 22 .81 3 0 0 294.1732 BASE C19H22N2O CN(C)CC1C(N(C1=O)c2ccc(C)cc2)c3ccccc3 1231545 CHEMBL1890974 0 338.44 3.43 32.78 3 0 0 7 N 9.48 3.86 1.73 2 25 .73 4 0 0 338.1994 BASE C21H26N2O2 CCN(CC)CC1C(N(C1=O)c2ccc(OC)cc2)c3ccccc3 1233637 CHEMBL1893066 0 223.27 2.7 20.31 1 0 0 2 Y 3 3 2 17 .72 2 0 0 223.0997 NEUTRAL C15H13NO O=C1CC(N1c2ccccc2)c3ccccc3 1233770 CHEMBL1893199 0 337.37 2.94 55.84 4 0 0 4 N 4.48 4.48 2 25 .64 5 0 0 337.1314 NEUTRAL C20H19NO4 CCOC(=O)c1ccc(cc1)N2C3C(CCOc4ccccc34)C2=O 1236717 CHEMBL1896146 0 350.2 2.43 75.43 3 2 0 3 N 10.01 2.44 1.63 1.63 2 23 .51 5 3 0 349.0385 NEUTRAL C16H13Cl2N3O2 Nc1ccc(cc1)C(=O)NN2C([C@@H](Cl)C2=O)c3ccc(Cl)cc3 1239769 CHEMBL1899198 0 315.37 4.22 29.54 2 0 0 4 N 4.23 4.23 3 24 .68 3 0 0 315.1259 NEUTRAL C21H17NO2 O=C1[C@@H](Oc2ccccc2)[C@H](N1c3ccccc3)c4ccccc4 1239877 CHEMBL1899306 0 382.39 3.08 108.64 5 0 0 4 N 3.08 3.08 3 27 .39 7 0 0 382.0623 NEUTRAL C19H14N2O5S [O-][N+](=O)c1ccccc1S(=O)(=O)N2[C@@H](CC2=O)c3ccc4ccccc4c3 1242454 CHEMBL1901883 0 554.62 3.76 218.27 10 1 1 8 N 9.66 2.71 2.71 4 37 .25 11 1 1 554.0501 NEUTRAL C23H18N6O5S3 CC1=C(N2[C@H](SC1)[C@H](NC(=O)OCc3ccc4nsnc4c3)C2=O)C(=O)OCc5ccc6nsnc6c5 1245164 CHEMBL1904593 0 364.35 2.84 108.64 5 0 0 4 N 2.87 2.87 2 25 .47 7 0 0 364.0529 NEUTRAL C16H13FN2O5S C[C@@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(F)cc3 1246841 CHEMBL1906270 0 382.39 3.08 108.64 5 0 0 4 N 3.08 3.08 3 27 .39 7 0 0 382.0623 NEUTRAL C19H14N2O5S [O-][N+](=O)c1ccccc1S(=O)(=O)N2[C@H](CC2=O)c3ccc4ccccc4c3 1248345 CHEMBL1907794 0 421.47 -1.19 166.27 6 3 0 4 N 3.12 6.36 1.87 -1.6 2 28 .53 7 4 0 421.0566 ACID C18H16FN3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4cc(F)ccc34)C2=O)C(=O)O 1248346 CHEMBL1907795 0 421.47 -1.19 166.27 6 3 0 4 N 13.5 1.89 1.89 2 28 .53 7 4 0 421.0566 NEUTRAL C18H16FN3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4cccc(F)c34)C2=O)C(=O)O 1248347 CHEMBL1907796 0 421.47 -1.19 166.27 6 3 0 4 N 3.12 6.65 2.04 -1.34 2 28 .53 7 4 0 421.0566 ACID C18H16FN3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4c(F)cccc34)C2=O)C(=O)O 1248348 CHEMBL1907797 0 437.92 -.73 166.27 6 3 0 4 N 3.12 6.71 2.2 -1.15 2 28 .53 7 4 0 437.0271 ACID C18H16ClN3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4cc(Cl)ccc34)C2=O)C(=O)O 1248349 CHEMBL1907798 0 431.89 -.68 138.03 6 3 0 4 N 9.13 3.89 2.17 2 29 .55 7 4 0 431.0707 BASE C20H18ClN3O4S CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4cc(Cl)ccc4c3)C2=O)C(=O)O 1248350 CHEMBL1907799 0 433.5 -1.41 175.49 7 3 0 5 N 3.12 6.65 2.2 -1.17 2 29 .49 8 4 0 433.0766 ACID C19H19N3O5S2 COc1ccc2c(csc2c1)[C@@H](N)C(=O)NC3C4SCC(=C(N4C3=O)C(=O)O)C 1248351 CHEMBL1907800 0 431.89 -.68 138.03 6 3 0 4 N .36 4.09 4.09 2 29 .55 7 4 0 431.0707 NEUTRAL C20H18ClN3O4S CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4cccc(Cl)c4c3)C2=O)C(=O)O 1248352 CHEMBL1907801 0 397.45 -1.35 138.03 6 3 0 4 N 3.11 5.95 2.6 -.97 2 28 .55 7 4 0 397.1096 ACID C20H19N3O4S CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4ccccc4c3)C2=O)C(=O)O 1248353 CHEMBL1907802 0 437.92 -.44 166.27 6 3 0 4 N 3.12 6.64 2.06 -1.32 2 28 .55 7 4 0 437.0271 ACID C18H16ClN3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3cc4c(Cl)cccc4s3)C2=O)C(=O)O 1248354 CHEMBL1907803 0 431.89 -.68 138.03 6 3 0 4 N 3.11 6.43 1.45 -2.02 2 29 .55 7 4 0 431.0707 ACID C20H18ClN3O4S CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3cccc4ccc(Cl)cc34)C2=O)C(=O)O 1248355 CHEMBL1907804 0 407.51 -.92 166.27 6 3 0 4 N 3.12 6.84 1.53 -1.75 1 27 .55 7 4 0 407.0973 ACID C18H21N3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3cc4CCCCc4s3)C2=O)C(=O)O 1248356 CHEMBL1907805 0 397.45 -1.35 138.03 6 3 0 4 N 6.4 2.85 2.84 2 28 .55 7 4 0 397.1096 NEUTRAL C20H19N3O4S CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3cccc4ccccc34)C2=O)C(=O)O 1248357 CHEMBL1907806 0 472.37 -.06 166.27 6 3 0 4 N 11.32 5.91 5.91 2 29 .53 7 4 0 470.9881 NEUTRAL C18H15Cl2N3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4cc(Cl)c(Cl)cc34)C2=O)C(=O)O 1248358 CHEMBL1907807 0 437.92 -.73 166.27 6 3 0 4 N 3.12 6.93 1.53 -1.71 2 28 .53 7 4 0 437.0271 ACID C18H16ClN3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4ccc(Cl)cc34)C2=O)C(=O)O 1248359 CHEMBL1907808 0 427.47 -1.36 147.26 7 3 0 5 N 3.12 6.54 1.5 -1.93 2 30 .5 8 4 0 427.1202 ACID C21H21N3O5S COc1ccc2cc(ccc2c1)[C@@H](N)C(=O)NC3C4SCC(=C(N4C3=O)C(=O)O)C 1248360 CHEMBL1907809 0 421.47 -1.19 166.27 6 3 0 4 N 3.11 6.07 2.12 -1.43 2 28 .53 7 4 0 421.0566 ACID C18H16FN3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4ccc(F)cc34)C2=O)C(=O)O 1248361 CHEMBL1907810 0 437.92 -.44 166.27 6 3 0 4 N 4.3 2.97 -.05 2 28 .55 7 4 0 437.0271 ACID C18H16ClN3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3cc4cc(Cl)ccc4s3)C2=O)C(=O)O 1248362 CHEMBL1907811 0 403.48 -1.1 166.27 6 3 0 4 N 10.12 3.82 3.82 2 27 .55 7 4 0 403.066 NEUTRAL C18H17N3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3cc4ccccc4s3)C2=O)C(=O)O 1248521 CHEMBL1907970 0 403.48 -1.39 166.27 6 3 0 4 N 3.12 6.97 1.75 -1.48 2 27 .53 7 4 0 403.066 ACID C18H17N3O4S2 CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3csc4ccccc34)C2=O)C(=O)O 1248695 CHEMBL1908324 Metampicillin 0 361.42 .21 124.36 6 2 0 5 N 7.72 8.71 8.21 1 25 .57 7 2 0 361.1096 NEUTRAL C17H19N3O4S CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=C)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1248725 CHEMBL1908354 Cefcanel 0 478.57 .89 211.55 9 3 0 7 N 4.5 1.59 -1.01 2 31 .38 9 3 0 478.0439 ACID C19H18N4O5S3 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O)s1 1248860 CHEMBL1908941 0 698.71 2.13 211.53 11 6 3 13 N 8.42 4.57 3.66 3 49 .11 13 6 2 698.1946 NEUTRAL C34H35FN2O11S CS(=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)cc4 1265223 CHEMBL1917753 0 419.6 3.54 123.51 7 0 0 14 N 5.44 5.44 0 27 .18 6 0 0 419.18 NEUTRAL C19H33NO5S2 CCOC(=O)CN1C(C(OC)C1=O)C(CC)(CC)SSC(CC)(CC)C=O 1265224 CHEMBL1917754 0 145.18 -.1 71.47 3 1 0 2 N 13.34 -.33 -.33 0 9 .55 3 1 0 145.0197 NEUTRAL C5H7NO2S CC(=O)SC1CC(=O)N1 1265225 CHEMBL1917755 0 225.24 -.51 125.43 6 1 0 3 N -.37 -1.27 -4.77 0 13 .51 6 1 0 224.9766 ACID C5H7NO5S2 CC(=O)SC1CC(=O)N1S(=O)(=O)O 1265226 CHEMBL1917756 0 405.57 3.19 123.51 7 0 0 13 N 4.93 4.93 0 26 .2 6 0 0 405.1644 NEUTRAL C18H31NO5S2 CCC(CC)(SSC(CC)(CC)C1C(OC)C(=O)N1CC(=O)OC)C=O 1265227 CHEMBL1917757 0 185.27 1.48 82.64 2 1 0 2 N 13.92 1.1 1.1 1 11 .71 2 1 0 184.9969 NEUTRAL C7H7NOS2 O=C1CC(N1)Sc2cccs2 1265228 CHEMBL1917758 0 195.24 1.46 74.63 3 2 0 2 N 9.48 .84 .84 1 13 .7 3 2 0 195.0354 NEUTRAL C9H9NO2S Oc1ccc(SC2CC(=O)N2)cc1 1265229 CHEMBL1917759 0 211.3 2.06 93.2 3 2 0 2 N 6.17 1.88 .54 1 13 .58 2 1 0 211.0126 ACID C9H9NOS2 Sc1ccc(SC2CC(=O)N2)cc1 1265230 CHEMBL1917760 0 275.3 1.04 128.58 6 2 0 3 N -.25 -.73 -4.24 1 17 .63 6 2 0 274.9922 ACID C9H9NO5S2 Oc1ccc(SC2CC(=O)N2S(=O)(=O)O)cc1 1265231 CHEMBL1917761 0 274.32 .54 134.38 6 2 0 3 N -.32 4.01 -.89 -4.39 1 17 .47 6 3 0 274.0082 ACID C9H10N2O4S2 Nc1ccc(SC2CC(=O)N2S(=O)(=O)O)cc1 1265235 CHEMBL1917765 0 259.3 1.29 108.35 5 1 0 3 N -.29 .15 -3.35 1 16 .65 5 1 0 258.9973 ACID C9H9NO4S2 OS(=O)(=O)N1C(CC1=O)Sc2ccccc2 1265236 CHEMBL1917766 0 307.43 1.14 106.44 6 0 0 8 N 3.31 3.31 0 19 .38 5 0 0 307.0912 NEUTRAL C12H21NO4S2 CCOC(=O)CN1C(C(OC)C1=O)C(C)(C)SSC 1265237 CHEMBL1917767 0 265.33 1.07 136.6 5 1 0 3 N -.28 -.64 -4.14 1 15 .64 5 1 0 264.9537 ACID C7H7NO4S3 OS(=O)(=O)N1C(CC1=O)Sc2cccs2 1265238 CHEMBL1917768 0 179.24 1.7 54.4 2 1 0 2 Y 13.86 1.73 1.73 1 12 .7 2 1 0 179.0405 NEUTRAL C9H9NOS O=C1CC(N1)Sc2ccccc2 1265239 CHEMBL1917769 0 161.22 -.36 74.63 3 2 0 4 N -.95 -.95 0 10 .44 3 2 0 161.051 NEUTRAL C6H11NO2S OCCCSC1CC(=O)N1 1265240 CHEMBL1917770 0 147.2 -.42 74.63 3 2 0 3 N -.97 -.97 0 9 .53 3 2 0 147.0354 NEUTRAL C5H9NO2S OCCSC1CC(=O)N1 1265241 CHEMBL1917771 0 289.39 1.42 94.64 5 1 0 8 N 10.27 3.07 3.07 0 19 .41 5 0 0 289.1348 NEUTRAL C13H23NO4S CCOC(=O)CN1C(C(OC)C1=O)C(S)(CC)CC 1265242 CHEMBL1917772 0 194.25 .95 80.42 3 2 0 2 N 4.01 .69 .69 1 13 .54 3 3 0 194.0514 NEUTRAL C9H10N2OS Nc1ccc(SC2CC(=O)N2)cc1 1265243 CHEMBL1917773 0 291.37 1.65 147.16 6 2 0 3 N -.29 .3 -4.02 1 17 .49 5 1 0 290.9694 ACID C9H9NO4S3 OS(=O)(=O)N1C(CC1=O)Sc2ccc(S)cc2 1265244 CHEMBL1917774 0 203.3 1.21 74.63 3 2 0 5 N .81 .81 0 13 .66 3 2 0 203.098 NEUTRAL C9H17NO2S CCC(CC)(CO)SC1CC(=O)N1 1269110 CHEMBL1928146 Monamphilectine A 0 425.61 3.44 72.98 2 1 0 5 N 0 31 .42 5 1 0 425.3042 NEUTRAL C26H39N3O2 C[C@H]1C[C@@H](CC(C)(C)NC(=O)CN2CCC2=O)[C@H]3[C@@H]4[C@@H]1CC[C@H](C)[C@]4(CCC3=C)[N+]#[C-] 1269596 CHEMBL1928628 0 618.72 6.79 95.78 7 0 2 12 N 5.68 5.68 4 46 .1 9 0 1 618.2842 NEUTRAL C37H38N4O5 COc1ccc(cc1)C(=O)\C=C\c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C6CCCCC6)C4=O)c(OC)c2 1269597 CHEMBL1928629 0 648.75 6.78 105.01 8 0 2 13 N 2.84 2.84 4 48 .09 10 0 1 648.2948 NEUTRAL C38H40N4O6 COc1ccc(C(=O)\C=C\c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C6CCCCC6)C4=O)c(OC)c2)c(OC)c1 1269598 CHEMBL1928630 0 588.7 6.81 86.55 6 0 2 11 N 5.43 5.43 4 44 .11 8 0 1 588.2737 NEUTRAL C36H36N4O4 COc1cc(\C=C\C(=O)c2ccccc2)ccc1OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C6CCCCC6)C4=O 1269599 CHEMBL1928631 0 626.7 7 95.78 7 0 2 12 N 7.37 7.37 5 47 .08 9 0 1 626.2529 NEUTRAL C38H34N4O5 COc1ccc(cc1)C(=O)\C=C\c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C4=O)c6ccc(C)cc6)c(OC)c2 1269600 CHEMBL1926705 0 656.73 6.98 105.01 8 0 2 13 N 7.52 7.52 5 49 .08 10 0 1 656.2635 NEUTRAL C39H36N4O6 COc1ccc(C(=O)\C=C\c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C4=O)c6ccc(C)cc6)c(OC)c2)c(OC)c1 1269601 CHEMBL1928632 0 596.67 7.01 86.55 6 0 2 11 N 7.27 7.27 5 45 .09 8 0 1 596.2424 NEUTRAL C37H32N4O4 COc1cc(\C=C\C(=O)c2ccccc2)ccc1OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C4=O)c6ccc(C)cc6 1269602 CHEMBL1928633 0 588.7 6.81 86.55 6 0 2 11 N 6.25 6.25 4 44 .11 8 0 1 588.2737 NEUTRAL C36H36N4O4 COc1ccc(\C=C\C(=O)c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C6CCCCC6)C4=O)cc2)cc1 1269603 CHEMBL1928634 0 588.7 6.81 86.55 6 0 2 11 N 7.7 7.7 4 44 .11 8 0 1 588.2737 NEUTRAL C36H36N4O4 COc1ccccc1\C=C\C(=O)c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C6CCCCC6)C4=O)cc2 1269604 CHEMBL1928635 0 596.67 7.01 86.55 6 0 2 11 N 8.09 8.09 5 45 .09 8 0 1 596.2424 NEUTRAL C37H32N4O4 COc1ccc(\C=C\C(=O)c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C4=O)c6ccc(C)cc6)cc2)cc1 1269605 CHEMBL1928636 0 596.67 7.01 86.55 6 0 2 11 N 3.96 3.96 5 45 .09 8 0 1 596.2424 NEUTRAL C37H32N4O4 COc1ccccc1\C=C\C(=O)c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C4=O)c6ccc(C)cc6)cc2 1269606 CHEMBL1928637 0 486.56 4.7 86.55 6 0 0 9 N 4.7 1.49 4.4 1.74 3 36 .32 8 0 0 486.2267 ACID C28H30N4O4 COc1cc(C=O)ccc1OCc2cn(nn2)C3C(\C=C\c4ccccc4)N(C5CCCCC5)C3=O 1269607 CHEMBL1928638 0 494.54 4.9 86.55 6 0 0 9 N 5.8 5.8 4 37 .24 8 0 0 494.1954 NEUTRAL C29H26N4O4 COc1cc(C=O)ccc1OCc2cn(nn2)C3C(\C=C\c4ccccc4)N(C3=O)c5ccc(C)cc5 1272009 CHEMBL1934539 0 521.01 5.56 75.94 5 1 2 7 N 3.91 3.91 5 38 .28 7 1 1 520.1778 NEUTRAL C30H25ClN6O Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NCc4cn(nn4)c5ccnc6cc(Cl)ccc56)C2=O 1272010 CHEMBL1934540 0 506.99 5.07 75.94 5 1 2 7 N 8.49 6.29 5.21 5 37 .31 7 1 1 506.1622 NEUTRAL C29H23ClN6O Clc1ccc2c(ccnc2c1)n3cc(CN[C@H]4[C@@H](\C=C\c5ccccc5)N(C4=O)c6ccccc6)nn3 1272011 CHEMBL1934541 0 524.98 5.27 75.94 5 1 2 7 N 12.73 -1.04 -1.04 5 38 .29 7 1 1 524.1528 NEUTRAL C29H22ClFN6O Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NCc4cn(nn4)c5ccnc6cc(Cl)ccc56)C2=O 1272012 CHEMBL1934542 0 513.03 5.35 75.94 5 1 2 7 N 3.89 3.92 3.92 4 37 .34 7 1 1 512.2091 NEUTRAL C29H29ClN6O Clc1ccc2c(ccnc2c1)n3cc(CN[C@H]4[C@@H](\C=C\c5ccccc5)N(C6CCCCC6)C4=O)nn3 1272013 CHEMBL1934543 0 521.01 5.08 75.94 5 1 2 8 N 2.88 7.13 7.13 5 38 .29 7 1 1 520.1778 NEUTRAL C30H25ClN6O Clc1ccc2c(ccnc2c1)n3cc(CN[C@H]4[C@@H](\C=C\c5ccccc5)N(Cc6ccccc6)C4=O)nn3 1272014 CHEMBL1934544 0 763.68 8.5 110.75 8 0 2 10 N 8.54 6.3 5.16 8 55 .13 11 0 2 762.2138 BASE C42H32Cl2N10O Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](N(Cc4cn(nn4)c5ccnc6cc(Cl)ccc56)Cc7cn(nn7)c8ccnc9cc(Cl)ccc89)C2=O 1272015 CHEMBL1934545 0 749.65 8.01 110.75 8 0 2 10 N 2.79 6.19 6.18 8 54 .13 11 0 2 748.1981 NEUTRAL C41H30Cl2N10O Clc1ccc2c(ccnc2c1)n3cc(CN(Cc4cn(nn4)c5ccnc6cc(Cl)ccc56)[C@H]7[C@@H](\C=C\c8ccccc8)N(C7=O)c9ccccc9)nn3 1272016 CHEMBL1934546 0 767.64 8.22 110.75 8 0 2 10 N 6.75 6.75 8 55 .13 11 0 2 766.1887 NEUTRAL C41H29Cl2FN10O Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](N(Cc4cn(nn4)c5ccnc6cc(Cl)ccc56)Cc7cn(nn7)c8ccnc9cc(Cl)ccc89)C2=O 1272017 CHEMBL1934547 0 755.7 8.29 110.75 8 0 2 10 N 2.86 4.34 4.34 7 54 .13 11 0 2 754.2451 NEUTRAL C41H36Cl2N10O Clc1ccc2c(ccnc2c1)n3cc(CN(Cc4cn(nn4)c5ccnc6cc(Cl)ccc56)[C@H]7[C@@H](\C=C\c8ccccc8)N(C9CCCCC9)C7=O)nn3 1272018 CHEMBL1934548 0 763.68 8.02 110.75 8 0 2 11 N 4.2 1.67 5.22 2.13 8 55 .12 11 0 2 762.2138 ACID C42H32Cl2N10O Clc1ccc2c(ccnc2c1)n3cc(CN(Cc4cn(nn4)c5ccnc6cc(Cl)ccc56)[C@H]7[C@@H](\C=C\c8ccccc8)N(Cc9ccccc9)C7=O)nn3 1275442 CHEMBL1940586 0 829.77 5.23 102.49 6 1 2 11 N 9.27 4.72 3.18 3 53 .21 10 1 1 829.27 BASE C42H48IN5O5 C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4cccc(I)c4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7 1275443 CHEMBL1940587 0 721.86 4.86 102.49 6 1 1 11 N 9.27 3.79 2.26 3 53 .28 10 1 0 721.3639 BASE C42H48FN5O5 C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4cccc(F)c4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7 1275444 CHEMBL1940588 0 717.9 5.14 102.49 6 1 2 11 N 9.27 4.27 2.73 3 53 .28 10 1 1 717.389 BASE C43H51N5O5 C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4cccc(C)c4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7 1275957 CHEMBL1941096 0 1311.67 1310.6589 C78H94N4O12S CCN1C=C(C(=O)OCCCOc2c3Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc2cc(c3)C(C)(C)C)c6O)C(C)(C)C)c5OCCCOC(=O)[C@@H]7N8[C@H](SC7(C)C)[C@H](NC(=O)COc9ccccc9)C8=O)C(C)(C)C)c4O)C(C)(C)C)C(=O)c%10ccc(C)nc1%10 1275959 CHEMBL1941098 0 1429.82 1428.6677 C82H100N4O14S2 CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2O)c5OCCCOC(=O)[C@@H]6N7[C@H](SC6(C)C)[C@H](NC(=O)COc8ccccc8)C7=O)C(C)(C)C)c4O)C(C)(C)C)c3OCCCOC(=O)[C@@H]9N%10[C@H](SC9(C)C)[C@H](NC(=O)COc%11ccccc%11)C%10=O)C(C)(C)C 1285630 CHEMBL1964339 0 373.79 1.39 98.74 4 3 0 4 N 3.36 3.36 2 26 .56 7 3 0 373.0829 C18H16ClN3O4 CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccccc3O 1286015 CHEMBL1964724 0 505.52 2.67 126.43 7 3 1 9 N 10.22 7.67 3.88 3.43 3 37 .38 10 3 0 505.1849 NEUTRAL C27H27N3O7 CCOc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Oc3ccccc3)C2=O)c4ccc(O)c(OC)c4 1286254 CHEMBL1964963 0 518.6 3.71 146.32 6 1 1 9 N 13.34 1.71 2.65 2.65 3 36 .26 7 1 0 518.097 NEUTRAL C27H22N2O5S2 O=CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 1286580 CHEMBL1965289 0 342.43 4.11 32.34 2 1 0 6 N 8.63 3 26 .68 3 1 0 342.1732 NEUTRAL C23H22N2O O=C1NC(C1N(Cc2ccccc2)Cc3ccccc3)c4ccccc4 1286649 CHEMBL1965358 0 322.75 3.71 42.43 3 0 0 0 N 7.83 -1.98 -2.19 3 23 .47 4 0 0 322.0509 NEUTRAL C18H11ClN2O2 Cl[C@@H]1[C@@H]2N(C1=O)c3ccccc3Oc4nc5ccccc5cc24 1286935 CHEMBL1965644 0 330.77 2.3 69.64 3 2 0 4 N 1.04 5.77 5.77 2 23 .67 5 2 0 330.0771 NEUTRAL C17H15ClN2O3 Oc1ccccc1C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3 1287025 CHEMBL1965734 0 579.68 5.48 74.3 6 0 2 16 N 6.38 4 43 .13 7 0 1 579.2621 C36H37NO6 C[C@@H](N1[C@H]([C@H](COC(=O)COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)C1=O)c5ccccc5 1287199 CHEMBL1965908 0 524.68 .41 196.11 9 3 1 6 N 3.46 3.46 1 34 .35 9 3 0 524.1222 NEUTRAL C22H28N4O5S3 CC(C)N1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccc(O)cc4 1287385 CHEMBL1966094 0 374.88 3.58 74.71 3 1 0 5 N 5.21 5.24 1.84 2 25 .49 4 1 0 374.0856 ACID C19H19ClN2O2S CCC(=O)Nc1ccc(cc1)N2C(C(Cl)C2=O)c3ccc(SC)cc3 1287475 CHEMBL1966184 0 403.82 1.37 107.97 5 3 0 5 N 5.08 3.87 3.87 2 28 .52 8 3 0 403.0935 NEUTRAL C19H18ClN3O5 COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3 1287569 CHEMBL1966278 0 452.69 2.14 98.74 4 3 0 4 N 11.86 10.93 2.58 .52 2 27 .49 7 3 0 450.9934 BASE C18H15BrClN3O4 CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cc(Br)ccc3O 1289410 CHEMBL1968119 0 360.19 3.09 52.98 3 0 0 2 N 9.21 3.71 2 24 .61 5 0 0 359.0228 NEUTRAL C17H11Cl2N3O2 ClC1C(N(N2C=Nc3ccccc3C2=O)C1=O)c4ccccc4Cl 1289466 CHEMBL1968175 0 231.25 -.92 73.86 5 1 0 6 N 3.8 3.8 0 16 .36 6 1 0 231.1107 C10H17NO5 COC(=O)CC1NC(=O)C1C(C)(OC)OC 1570697 CHEMBL2403100 0 562.7 4.06 125.63 5 4 1 15 N .18 .18 2 41 .24 9 4 0 562.3155 C32H42N4O5 CC[C@H](C)[C@H]1[C@@H](NC1=O)C(=O)N[C@H]2C[C@H]2C[C@@H](CCc3ccccc3)NC(=O)[C@H](C)NC(=O)OCc4ccccc4 1574074 CHEMBL2409649 0 586.55 -1.01 307.76 14 7 3 10 N 9.98 3.73 3.73 2 39 .06 17 8 2 586.0788 NEUTRAL C20H22N6O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)c2cccc(O)c2O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1574075 CHEMBL2409650 0 587.54 -3.32 316.63 15 7 3 10 N 5.09 3.77 3.77 1 39 .06 18 8 2 587.074 NEUTRAL C19H21N7O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)C2=C(O)C(=O)C=CN2)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1574076 CHEMBL2409651 0 589.56 -4.57 328.82 15 8 3 11 N 1.82 6.98 3.05 -.69 1 39 .04 19 10 2 589.1009 ACID C18H23N9O10S2 NCCO\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3 1574077 CHEMBL2409652 0 587.54 -3.32 316.63 15 7 3 10 N 13.01 1.39 1.39 1 39 .06 18 8 2 587.074 NEUTRAL C19H21N7O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)C2=CC(=O)C(=CN2)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1574079 CHEMBL2409654 0 617.57 -3.34 317.07 16 6 3 11 N 13.01 -.04 -.04 1 41 .06 19 7 2 617.0846 NEUTRAL C20H23N7O12S2 CON1C=C(O)C(=O)C=C1C(=O)NC[C@@H]2[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C(=O)N2S(=O)(=O)O 1574080 CHEMBL2409655 0 601.57 -2.78 307.84 15 6 3 10 N 6.85 4.16 3.36 1 40 .07 18 7 2 601.0897 NEUTRAL C20H23N7O11S2 CN1C=C(O)C(=O)C=C1C(=O)NC[C@@H]2[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C(=O)N2S(=O)(=O)O 1574081 CHEMBL2409656 0 645.58 -3.3 345.14 17 7 3 12 N 5.69 3.55 3.54 1 43 .05 20 8 2 645.0795 NEUTRAL C21H23N7O13S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)C2=CC(=O)C(=CN2CC(=O)O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1574082 CHEMBL2409657 0 663.64 -1.11 307.84 15 6 3 11 N 3.75 .93 .93 2 45 .07 18 7 2 663.1053 NEUTRAL C25H25N7O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)C2=CC(=O)C(=CN2c3ccccc3)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O 1574083 CHEMBL2409658 0 616.58 -3.67 319.87 16 7 3 11 N 3.77 .85 .85 1 41 .05 19 8 2 616.1006 NEUTRAL C20H24N8O11S2 CNN1C=C(O)C(=O)C=C1C(=O)NC[C@@H]2[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C(=O)N2S(=O)(=O)O 1574084 CHEMBL2409659 0 588.53 -2.86 313.83 15 6 3 10 N 8.46 3.89 2.87 1 39 .07 18 7 2 588.0581 NEUTRAL C19H20N6O12S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)C2=CC(=O)C(=CO2)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1574085 CHEMBL2409660 0 658.62 -2.78 340.1 16 8 3 11 N 4.86 4.86 1 44 .05 20 9 2 658.1112 C22H26N8O12S2 Nc1nc(cs1)\C(=N\OC2(CCCC2)C(=O)O)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O 1574086 CHEMBL2409661 0 672.64 -2.33 340.1 16 8 3 11 N 10 3.53 3.53 1 45 .05 20 9 2 672.1268 NEUTRAL C23H28N8O12S2 Nc1nc(cs1)\C(=N\OC2(CCCCC2)C(=O)O)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O 1574087 CHEMBL2409662 0 632.58 -3.69 340.1 16 8 3 13 N 10 3.41 3.41 1 42 .03 20 9 2 632.0955 NEUTRAL C20H24N8O12S2 Nc1nc(cs1)\C(=N\OCCCC(=O)O)\C(=O)N[C@H]2[C@@H](CNC(=O)NCC3=CC(=O)C(=CN3O)O)N(C2=O)S(=O)(=O)O 1574185 CHEMBL2409759 0 647.6 -4.07 352.13 16 9 3 11 N 11.22 9.13 4.01 2.33 1 43 .04 21 10 2 647.1064 BASE C20H25N9O12S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)NO 1574186 CHEMBL2409760 0 628.56 -4.86 357.26 17 8 3 11 N 11.32 8.93 4.76 3.05 2 42 .05 22 9 2 628.0867 BASE C18H20N12O10S2 Nc1nc(cs1)\C(=N\OCc2nnn[nH]2)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O 1574187 CHEMBL2409761 0 622.59 -1.97 302.8 14 7 3 10 N 9.13 5.2 3.58 2 42 .07 18 8 2 622.09 BASE C22H22N8O10S2 Nc1nc(cs1)\C(=N\Oc2ccccc2)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O 1574188 CHEMBL2409762 0 614.61 -2.33 302.8 14 7 3 10 N 8.46 3.89 2.87 1 41 .06 18 8 2 614.1213 NEUTRAL C21H26N8O10S2 Nc1nc(cs1)\C(=N\OC2CCCC2)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O 1574189 CHEMBL2409763 0 643.63 -3.48 343.93 15 7 3 11 N 11.94 4.16 4.16 2 42 .05 19 8 2 643.0574 NEUTRAL C20H21N9O10S3 Nc1nc(cs1)\C(=N\OCc2cscn2)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O 1574190 CHEMBL2409764 0 590.54 -4.28 323.03 15 8 3 11 N 1.28 1.28 1 39 .04 19 9 2 590.0849 NEUTRAL C18H22N8O11S2 Nc1nc(cs1)\C(=N\OCCO)\C(=O)N[C@H]2[C@@H](CNC(=O)NCC3=CC(=O)C(=CN3O)O)N(C2=O)S(=O)(=O)O 1574191 CHEMBL2409765 0 668.63 -4.28 365.55 17 8 3 13 N 13.9 5.04 2.41 2.41 1 43 .04 21 9 2 668.0625 NEUTRAL C19H24N8O13S3 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNS(=O)(=O)NCC2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1574192 CHEMBL2409766 0 627.56 -2.45 329.67 17 6 3 10 N 9.58 4.83 2.71 2 42 .07 20 7 2 627.0802 BASE C20H21N9O11S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](Cn2cc(nn2)C3=CC(=O)C(=CN3O)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O 1574193 CHEMBL2409767 0 671.62 -2.8 338.91 18 6 3 13 N 8.14 3.26 2.53 2 45 .05 21 7 2 671.1064 NEUTRAL C22H25N9O12S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](Cn2cc(COCC3=CC(=O)C(=CN3O)O)nn2)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O 1574194 CHEMBL2409768 0 709.66 -2.59 352.99 18 8 3 13 N 13.05 9.13 3.02 1.35 2 48 .05 21 9 2 709.1221 BASE C25H27N9O12S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNc2cc(ccn2)C(=O)NCC3=CC(=O)C(=CN3O)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O 1574195 CHEMBL2409769 0 604.53 -4.26 340.1 16 8 3 11 N 1.23 2.72 2.72 1 40 .05 20 9 2 604.0642 NEUTRAL C18H20N8O12S2 Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@@H](CNC(=O)NCC3=CC(=O)C(=CN3O)O)N(C2=O)S(=O)(=O)O 1574196 CHEMBL2409770 0 660.63 -2.54 340.1 16 8 3 13 N 1.84 5.63 5.63 1 44 .05 20 9 2 660.1268 NEUTRAL C22H28N8O12S2 CC(C)C[C@H](O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1574197 CHEMBL2409771 0 694.65 -2.22 340.1 16 8 3 13 N 8.57 2.64 3.13 3.06 2 47 .05 20 9 2 694.1112 NEUTRAL C25H26N8O12S2 Nc1nc(cs1)\C(=N\O[C@@H](Cc2ccccc2)C(=O)O)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O 1574198 CHEMBL2409772 0 644.59 -3.24 340.1 16 8 3 11 N 2.15 2.15 1 43 .05 20 9 2 644.0955 NEUTRAL C21H24N8O12S2 Nc1nc(cs1)\C(=N\OC2(CCC2)C(=O)O)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O 1574200 CHEMBL2407118 0 632.58 -3.46 340.1 16 8 3 11 N 5.41 4.99 4.98 1 42 .05 20 9 2 632.0955 NEUTRAL C20H24N8O12S2 CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O 1575094 CHEMBL2413865 0 513.6 .17 160 10 2 1 11 N 13.02 9.34 10.28 8.38 0 35 .22 11 2 1 513.2145 BASE C23H35N3O8S CC(C)OC(=O)OC(C)OC(=O)C1=C(S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N13 1575095 CHEMBL2413866 0 573.66 1.41 160 10 2 1 11 N 13.95 9.26 9.26 1 40 .23 11 2 1 573.2145 NEUTRAL C28H35N3O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@H]3CCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C 1575096 CHEMBL2413867 0 573.66 1.41 160 10 2 1 11 N 8.65 6.16 4.93 4.88 1 40 .23 11 2 1 573.2145 NEUTRAL C28H35N3O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@@H]3CCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C 1575097 CHEMBL2413868 0 587.68 1.87 160 10 2 1 11 N 3.96 3.96 1 41 .22 11 2 1 587.2301 NEUTRAL C29H37N3O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@H]3CCCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C 1575098 CHEMBL2413869 0 587.68 1.87 160 10 2 1 11 N 3.85 2.27 5.09 2.08 1 41 .22 11 2 1 587.2301 ACID C29H37N3O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@@H]3CCCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C 1575099 CHEMBL2413870 0 601.71 2.32 160 10 2 1 11 N 10.57 4.64 1.8 1 42 .17 11 2 1 601.2458 BASE C30H39N3O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@H]3CCCCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C 1575100 CHEMBL2413087 0 601.71 2.32 160 10 2 1 11 N 2.76 4.57 4.57 1 42 .17 11 2 1 601.2458 NEUTRAL C30H39N3O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@@H]3CCCCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C 1575101 CHEMBL2413871 0 615.74 2.5 160 10 2 1 11 N 2.76 4.66 4.66 1 43 .16 11 2 1 615.2614 NEUTRAL C31H41N3O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OC(C)OC(=O)O[C@H]3CCCCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C 1575102 CHEMBL2413872 0 643.75 2.12 168.29 10 1 1 11 N 2.76 3.87 3.87 1 45 .16 12 1 1 643.2564 NEUTRAL C32H41N3O9S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@H]3CCCCc4ccccc34)S[C@H]5C[C@H](N(C5)C(=O)C)C(=O)N(C)C 1575103 CHEMBL2413873 0 573.66 1.28 160 10 2 1 11 N 6.59 6.01 4.08 3.21 1 40 .22 11 2 1 573.2145 NEUTRAL C28H35N3O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)OC3Cc4ccccc4C3)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C 1575104 CHEMBL2413874 0 587.68 1.73 160 10 2 1 11 N 6.58 6.01 6.11 5.24 1 41 .22 11 2 1 587.2301 NEUTRAL C29H37N3O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)OC3CCc4ccccc4C3)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C 1575105 CHEMBL2413875 0 601.71 2.19 160 10 2 1 11 N 7.83 7.83 1 42 .17 11 2 1 601.2458 NEUTRAL C30H39N3O8S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)OC3CCCc4ccccc4C3)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C 1578040 CHEMBL2419261 0 492.5 2.32 147.53 8 2 0 7 N 10.77 7.01 3.78 3.63 2 35 .34 9 2 0 492.0991 NEUTRAL C25H20N2O7S OC(=O)C1=C(COc2ccc3C=CC(=O)Oc3c2)CS[C@@H]4[C@H](NC(=O)Cc5ccccc5)C(=O)N14 1578041 CHEMBL2419262 0 508.5 1.21 158.52 8 2 1 7 N 13.69 7.44 1.98 1.78 2 36 .32 10 2 0 508.094 NEUTRAL C25H20N2O8S OC(=O)C1=C(COc2ccc3C=CC(=O)Oc3c2)C[S+]([O-])[C@@H]4[C@H](NC(=O)Cc5ccccc5)C(=O)N14 1578042 CHEMBL2419263 0 524.5 1.3 164.76 9 2 1 7 N 3.57 1.59 1.59 2 37 .31 11 2 1 524.089 NEUTRAL C25H20N2O9S OC(=O)C1=C(COc2ccc3C=CC(=O)Oc3c2)CS(=O)(=O)[C@@H]4[C@H](NC(=O)Cc5ccccc5)C(=O)N14 1582510 CHEMBL2430463 0 505.95 5.89 94.9 5 1 2 5 N 8.73 3.92 3.82 5 37 .24 7 1 1 505.1306 NEUTRAL C29H20ClN5O2 COc1ccc(cc1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1582511 CHEMBL2430464 0 526.37 6.33 105.9 5 2 2 4 N 11.56 4.38 4.38 5 37 .21 7 2 1 525.0759 NEUTRAL C28H17Cl2N5O2 Oc1cc(Cl)ccc1c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1582513 CHEMBL2430466 0 475.93 5.91 85.66 4 1 1 4 N 4.47 3.5 -.92 5 35 .26 6 1 1 475.12 ACID C28H18ClN5O ClC1C(N(C1=O)c2nc(cc(c3ccccc3)c2C#N)c4nc5ccccc5[nH]4)c6ccccc6 1582514 CHEMBL2430467 0 510.37 6.57 85.66 4 1 2 4 N 4.99 5.66 5.66 5 36 .22 6 1 1 509.081 NEUTRAL C28H17Cl2N5O ClC1C(N(C1=O)c2nc(cc(c3ccccc3Cl)c2C#N)c4nc5ccccc5[nH]4)c6ccccc6 1582515 CHEMBL2430468 0 510.37 6.57 85.66 4 1 2 4 N 9.1 6.01 4.57 5 36 .22 6 1 1 509.081 BASE C28H17Cl2N5O ClC1C(N(C1=O)c2nc(cc(c3cccc(Cl)c3)c2C#N)c4nc5ccccc5[nH]4)c6ccccc6 1582516 CHEMBL2430469 0 510.37 6.57 85.66 4 1 2 4 N 13.01 .43 3.74 3.74 5 36 .22 6 1 1 509.081 NEUTRAL C28H17Cl2N5O ClC1C(N(C1=O)c2nc(cc(c3ccc(Cl)cc3)c2C#N)c4nc5ccccc5[nH]4)c6ccccc6 1582517 CHEMBL2430470 0 491.93 5.67 105.9 5 2 1 4 N 12.26 3.1 3.1 5 36 .25 7 2 1 491.1149 NEUTRAL C28H18ClN5O2 Oc1ccccc1c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1582518 CHEMBL2430471 0 491.93 5.67 105.9 5 2 1 4 N 8.92 .85 .84 5 36 .25 7 2 1 491.1149 NEUTRAL C28H18ClN5O2 Oc1cccc(c1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1582519 CHEMBL2430472 0 491.93 5.67 105.9 5 2 1 4 N 10.24 3.31 6.1 6.1 5 36 .25 7 2 1 491.1149 NEUTRAL C28H18ClN5O2 Oc1ccc(cc1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1582520 CHEMBL2430473 0 520.93 5.8 131.48 6 1 2 5 N 3.51 5.23 1.72 5 38 .14 9 1 1 520.1051 ACID C28H17ClN6O3 [O-][N+](=O)c1cccc(c1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1582521 CHEMBL2430474 0 520.93 5.8 131.48 6 1 2 5 N 3.51 4.68 1.17 5 38 .14 9 1 1 520.1051 ACID C28H17ClN6O3 [O-][N+](=O)c1ccc(cc1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1582522 CHEMBL2430475 0 489.96 6.4 85.66 4 1 1 4 N 3.14 8.43 5.28 5 36 .23 6 1 1 489.1356 ACID C29H20ClN5O Cc1ccccc1c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1582523 CHEMBL2430476 0 489.96 6.4 85.66 4 1 1 4 N 10.24 3.3 5.17 5.17 5 36 .23 6 1 1 489.1356 NEUTRAL C29H20ClN5O Cc1cccc(c1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1582524 CHEMBL2430477 0 489.96 6.4 85.66 4 1 1 4 N 10.3 3.42 4.19 4.19 5 36 .23 6 1 1 489.1356 NEUTRAL C29H20ClN5O Cc1ccc(cc1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1582525 CHEMBL2430478 0 505.95 5.89 94.9 5 1 2 5 N 10.51 10.12 .73 -1.83 5 37 .24 7 1 1 505.1306 BASE C29H20ClN5O2 COc1cccc(c1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5 1583121 CHEMBL2431068 0 703.8 2.76 212.16 13 3 2 17 N 12.23 1.65 1.65 1 49 .12 14 3 1 703.2775 NEUTRAL C34H45N3O11S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)S[C@@H]3CN[C@@H](C3)C(=O)Nc4cccc(c4)C(=O)OCOC(=O)C(C)(C)C 1583122 CHEMBL2431069 0 699.68 .79 230.62 15 3 2 13 N 13.47 2.86 2.86 1 49 .19 16 3 1 699.1734 NEUTRAL C32H33N3O13S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)S[C@@H]4CN[C@@H](C4)C(=O)Nc5cccc(c5)C(=O)OCC6=C(C)OC(=O)O6 1583123 CHEMBL2431070 0 531.62 .73 159.56 9 3 1 11 N 9.44 9.44 1 37 .28 10 3 0 531.2039 C26H33N3O7S CCOC(=O)C1=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(=O)OCC)[C@H](C)[C@@H]4[C@@H]([C@@H](C)O)C(=O)N14 1583124 CHEMBL2431071 0 515.58 -.09 159.56 9 3 1 1 N 10.45 10.45 1 36 .34 10 3 0 515.1726 C25H29N3O7S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C3=C(N2C1=O)C(=O)OCCCOC(=O)c4cccc(NC(=O)[C@@H]5C[C@@H](CN5)S3)c4 1583125 CHEMBL2431072 0 567.64 1.85 246.78 11 3 2 13 N 1.06 5.93 1.51 1 38 .13 13 5 1 567.1458 ACID C23H29N5O8S2 CC\C=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)COC(=O)N)\c3csc(N)n3 1585822 CHEMBL2436670 0 457.44 .02 209.58 10 2 0 8 N 4.5 4.5 1 30 .23 12 2 1 457.025 NEUTRAL C16H15N3O9S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])C2=O)C(=O)O 1585824 CHEMBL2436672 0 427.45 -.62 189.78 9 3 0 7 N 3.78 3.78 1 28 .29 10 4 0 427.0508 C16H17N3O7S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(N)cc3)C2=O)C(=O)O 1585829 CHEMBL2436677 0 576.66 2.39 219.91 9 4 1 12 N 6.21 5.81 5.77 2 38 .17 11 4 1 576.0807 NEUTRAL C24H24N4O7S3 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(NC(=S)NCc4ccccc4)cc3)C2=O)C(=O)O 1585830 CHEMBL2436678 0 562.64 2.66 219.91 9 4 1 11 N 7.92 1.21 1.1 2 37 .18 11 4 1 562.0651 NEUTRAL C23H22N4O7S3 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)C(=O)O 1585831 CHEMBL2436679 0 560.6 .82 204.89 9 4 1 10 N 8.88 1.03 1.02 2 38 .24 12 4 1 560.1036 NEUTRAL C24H24N4O8S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(NC(=O)NCc4ccccc4)cc3)C2=O)C(=O)O 1585832 CHEMBL2436680 0 546.57 .82 204.89 9 4 1 9 N 3.27 4.06 .35 -4.39 2 37 .26 12 4 1 546.0879 ACID C23H22N4O8S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)C2=O)C(=O)O 1585836 CHEMBL2436684 0 711.23 4.13 204.66 11 2 2 11 N 8.35 4.76 3.72 3 47 .21 11 2 1 710.073 NEUTRAL C32H27ClN4O7S3 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(cc3)\N=C/4\SC(=CN4Cc5ccccc5)c6ccc(Cl)cc6)C2=O)C(=O)O 1585837 CHEMBL2436685 0 697.2 4.12 204.66 11 2 2 10 N 10.28 3.14 3.68 3.68 3 46 .23 11 2 1 696.0574 NEUTRAL C31H25ClN4O7S3 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(cc3)\N=C/4\SC(=CN4c5ccccc5)c6ccc(Cl)cc6)C2=O)C(=O)O 1585839 CHEMBL2436687 0 616.69 1.96 221.73 12 2 2 10 N 9.77 3.14 3.81 3.81 2 41 .29 12 2 1 616.0756 NEUTRAL C26H24N4O8S3 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(cc3)\N=C/4\SC(=O)CN4Cc5ccccc5)C2=O)C(=O)O 1585841 CHEMBL2436689 0 537.52 -2.54 190.6 11 2 2 9 N 10.55 3.14 3.81 3.81 1 37 .15 13 2 1 537.133 NEUTRAL C22H24FN5O8S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CN3CCN(CC3)c4ccc(cc4F)[N+](=O)[O-])C2=O)C(=O)O 1587264 CHEMBL2440757 0 285.77 4.23 20.31 1 0 0 2 N 10.67 6.29 1.72 1.69 2 20 .6 2 0 0 285.092 NEUTRAL C17H16ClNO Cc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(C)cc3 1587265 CHEMBL2440758 0 257.71 3.26 20.31 1 0 0 2 N 7.05 7.05 2 18 .6 2 0 0 257.0607 C15H12ClNO ClC1C(N(C1=O)c2ccccc2)c3ccccc3 1587266 CHEMBL2440759 0 292.16 3.92 20.31 1 0 0 2 N 9.4 1.18 3.86 3.86 2 19 .61 2 0 0 291.0218 NEUTRAL C15H11Cl2NO ClC1C(N(C1=O)c2ccccc2)c3ccc(Cl)cc3 1587267 CHEMBL2440760 0 415.51 4.75 20.31 1 0 0 2 N 4.79 4.79 2 20 .51 2 0 0 412.8818 NEUTRAL C15H10Br2ClNO ClC1C(N(C1=O)c2ccc(Br)cc2)c3ccc(Br)cc3 1587268 CHEMBL2440761 0 292.16 3.92 20.31 1 0 0 2 N 6.32 6.32 2 19 .61 2 0 0 291.0218 NEUTRAL C15H11Cl2NO ClC1C(N(C1=O)c2ccc(Cl)cc2)c3ccccc3 1587269 CHEMBL2440762 0 418.06 4.5 20.31 1 0 0 2 N 6.83 6.83 2 20 .4 2 0 0 416.9184 NEUTRAL C15H10Cl2INO ClC1C(N(C1=O)c2ccc(I)cc2)c3ccc(Cl)cc3 1590961 CHEMBL2448937 0 327.4 -2.54 138.03 6 3 0 3 N 8.41 2.41 2.39 0 22 .49 7 4 0 327.1253 NEUTRAL C14H21N3O4S CC1(C)SC2[C@H](NC(=O)C3(N)CCCC3)C(=O)N2[C@H]1C(=O)O 1592396 CHEMBL3039585 0 C39H50N6O13S2 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O.CC5(C)[C@@H](N6[C@@H]([C@@]7(C[C@@H]7OC8CCCCC8)C6=O)S5(=O)=O)C(=O)O 1592397 CHEMBL3039586 0 C39H54N6O13S2Si CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O.CC(C)(C)[Si](C)(C)O[C@H]5C[C@@]56[C@@H]7N([C@@H](C(=O)O)C(C)(C)S7(=O)=O)C6=O 1592402 CHEMBL3039591 0 C31H38N6O12S2 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O.CC5(C)[C@@H](N6[C@@H](CC6=O)S5(=O)=O)C(=O)O 1594369 CHEMBL3084478 0 572.52 -.44 160.36 7 2 1 7 N 7.96 2.28 2.17 1 36 .26 8 2 0 571.0769 NEUTRAL C24H27Cl2N3O5S2 C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)[O-])[C@@H]5CC[C@H]1C[C@@H](O)C5 1595138 CHEMBL3085247 0 505.53 -3 225.38 12 3 2 7 N .59 2 34 .25 13 4 1 505.0838 NEUTRAL C19H19N7O6S2 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)[C@H](N)c4ccc5OCOc5c4)C3=O)C(=O)O 1595144 CHEMBL3085253 0 519.62 -1.82 226.58 10 3 1 7 N 1.48 4.59 4.59 2 34 .27 10 4 0 519.0705 NEUTRAL C21H21N5O5S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)[C@H](N)c4ccc5OCCc5c4)C3=O)C(=O)O)s1 1595145 CHEMBL3085254 0 447.46 -2.91 173.56 9 3 0 7 N 8.68 .96 -.27 1 31 .29 10 4 0 447.11 BASE C20H21N3O7S CC(=O)OCC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4OCCc4c3)C2=O)C(=O)O 1595146 CHEMBL3085255 0 391.44 -2.24 147.26 7 3 0 4 N 9.49 1.55 2.14 2.13 1 27 .49 8 4 0 391.1202 NEUTRAL C18H21N3O5S CC1(C)SC2C(NC(=O)[C@H](N)c3ccc4OCCc4c3)C(=O)N2C1C(=O)O 1595171 CHEMBL3085280 0 488.54 -2.04 214.12 10 4 0 7 N 9.91 -1.35 -1.35 2 33 .25 11 5 1 488.0937 NEUTRAL C20H20N6O5S2 N[C@@H](C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc5OCCc5c4 1605817 CHEMBL3088330 0 290.38 2.23 74.71 3 1 0 6 N 5 2.69 2.68 1 20 .5 4 1 0 290.1089 NEUTRAL C15H18N2O2S CSN1C(CC\C=C\C(=O)Nc2ccccc2)CC1=O 1607197 CHEMBL3092823 0 363.45 3.45 45.67 4 0 0 4 N 5.49 .65 4.34 2.64 2 27 .78 5 0 0 363.1947 ACID C22H25N3O2 O=C1CCN1c2ccc(Oc3ccc4CCN(CCc4c3)C5CCC5)nc2 1609466 CHEMBL3098695 0 376.41 .08 136.63 5 5 0 10 N 7.45 7.45 1 27 .17 9 5 0 376.1747 NEUTRAL C18H24N4O5 ONC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc2ccccc2 1609721 CHEMBL3098947 0 342.43 3.52 58.64 3 1 0 6 N 11.68 3.61 5.6 5.6 1 25 .81 5 1 0 342.1943 NEUTRAL C20H26N2O3 CCOC(=O)N[C@H]1[C@@H](\C=C\c2ccccc2)N(C3CCCCC3)C1=O 1609722 CHEMBL3098948 0 350.41 3.73 58.64 3 1 0 6 N 4.24 3.21 3.21 2 26 .81 5 1 0 350.163 NEUTRAL C21H22N2O3 CCOC(=O)N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccc(C)cc3 1609723 CHEMBL3098949 0 370.44 2.88 75.71 4 1 0 7 N 1.44 3.3 3.3 1 27 .46 6 1 0 370.1893 NEUTRAL C21H26N2O4 CCOC(=O)C(=O)N[C@H]1[C@@H](\C=C\c2ccccc2)N(C3CCCCC3)C1=O 1609724 CHEMBL3098950 0 378.42 3.09 75.71 4 1 0 7 N 1.43 2.5 2.5 2 28 .46 6 1 0 378.158 NEUTRAL C22H22N2O4 CCOC(=O)C(=O)N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccc(C)cc3 1609725 CHEMBL3098951 0 398.84 3.26 75.71 4 1 0 7 N 11.63 7.35 -.82 -3.32 2 28 .44 6 1 0 398.1033 NEUTRAL C21H19ClN2O4 CCOC(=O)C(=O)N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccc(Cl)cc3 1609726 CHEMBL3098952 0 518.05 4.84 86.36 4 3 1 8 N 10.58 7.18 -.47 -2.94 3 37 .3 7 3 0 517.2245 NEUTRAL C29H32ClN5O2 Clc1ccc2c(NCCNC(=O)N[C@@H]3[C@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1 1609727 CHEMBL3098953 0 532.08 4.9 86.36 4 3 1 9 N 13.75 6.08 5.08 4.99 3 38 .27 7 3 0 531.2401 NEUTRAL C30H34ClN5O2 Clc1ccc2c(NCCCNC(=O)N[C@@H]3[C@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1 1609728 CHEMBL3098954 0 546.1 5.48 86.36 4 3 2 10 N 13.75 5.99 3.58 3.52 3 39 .23 7 3 1 545.2558 NEUTRAL C31H36ClN5O2 Clc1ccc2c(NCCCCNC(=O)N[C@@H]3[C@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1 1609729 CHEMBL3098955 0 574.16 6.39 86.36 4 3 2 12 N 3.6 10.43 2.66 -.42 3 41 .17 7 3 1 573.2871 ZWITTERION C33H40ClN5O2 Clc1ccc2c(NCCCCCCNC(=O)N[C@@H]3[C@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1 1609730 CHEMBL3098956 0 526.03 5.04 86.36 4 3 2 8 N 10.04 .7 2.42 2.42 4 38 .22 7 3 1 525.1932 NEUTRAL C30H28ClN5O2 Cc1ccc(cc1)N2[C@@H](\C=C\c3ccccc3)[C@@H](NC(=O)NCCNc4ccnc5cc(Cl)ccc45)C2=O 1609731 CHEMBL3098957 0 540.06 5.1 86.36 4 3 2 9 N 9.8 .49 1.68 1.68 4 39 .2 7 3 1 539.2088 NEUTRAL C31H30ClN5O2 Cc1ccc(cc1)N2[C@@H](\C=C\c3ccccc3)[C@@H](NC(=O)NCCCNc4ccnc5cc(Cl)ccc45)C2=O 1609732 CHEMBL3098958 0 554.08 5.68 86.36 4 3 2 10 N 5.99 3.27 3.24 4 40 .17 7 3 1 553.2245 NEUTRAL C32H32ClN5O2 Cc1ccc(cc1)N2[C@@H](\C=C\c3ccccc3)[C@@H](NC(=O)NCCCCNc4ccnc5cc(Cl)ccc45)C2=O 1609733 CHEMBL3098959 0 582.13 6.6 86.36 4 3 2 12 N 6.54 12.92 3.03 -.49 4 42 .13 7 3 1 581.2558 BASE C34H36ClN5O2 Cc1ccc(cc1)N2[C@@H](\C=C\c3ccccc3)[C@@H](NC(=O)NCCCCCCNc4ccnc5cc(Cl)ccc45)C2=O 1609734 CHEMBL3098960 0 546.06 4.19 103.43 5 3 1 9 N 3.1 3.23 3.23 3 39 .21 8 3 0 545.2194 NEUTRAL C30H32ClN5O3 Clc1ccc2c(NCCNC(=O)C(=O)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1 1609735 CHEMBL3098961 0 560.09 4.26 103.43 5 3 1 10 N 3.93 3.06 3.06 3 40 .2 8 3 0 559.235 NEUTRAL C31H34ClN5O3 Clc1ccc2c(NCCCNC(=O)C(=O)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1 1609736 CHEMBL3098962 0 574.11 4.84 103.43 5 3 1 11 N 9.19 4.1 2.28 2.27 3 41 .17 8 3 0 573.2507 NEUTRAL C32H36ClN5O3 Clc1ccc2c(NCCCCNC(=O)C(=O)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1 1609737 CHEMBL3098963 0 602.17 5.75 103.42 5 3 2 13 N 5.99 3.63 3.59 3 43 .13 8 3 1 601.282 NEUTRAL C34H40ClN5O3 Clc1ccc2c(NCCCCCCNC(=O)C(=O)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1 1609738 CHEMBL3098964 0 554.04 4.4 103.43 5 3 1 9 N 4.06 2.91 2.91 4 40 .16 8 3 0 553.1881 NEUTRAL C31H28ClN5O3 Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(=O)C(=O)NCCNc4ccnc5cc(Cl)ccc45)C2=O 1609739 CHEMBL3098965 0 568.07 4.46 103.43 5 3 1 10 N 13.29 2.62 5.1 5.1 4 41 .15 8 3 0 567.2037 NEUTRAL C32H30ClN5O3 Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(=O)C(=O)NCCCNc4ccnc5cc(Cl)ccc45)C2=O 1609740 CHEMBL3098966 0 602.51 5.22 103.43 5 3 2 11 N 13.29 2.89 4.67 4.67 4 42 .12 8 3 1 601.1647 NEUTRAL C32H29Cl2N5O3 Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(=O)C(=O)NCCCCNc4ccnc5cc(Cl)ccc45)C2=O 1609741 CHEMBL3098967 0 630.56 6.13 103.43 5 3 2 13 N 13.29 2.86 5.11 5.11 4 44 .09 8 3 1 629.196 NEUTRAL C34H33Cl2N5O3 Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(=O)C(=O)NCCCCCCNc4ccnc5cc(Cl)ccc45)C2=O 1614370 CHEMBL3109173 0 1072.33 1071.6333 C58H83F2N9O8 Cc1nnc(CCCCCCCCCCn2cc(COCCOCCOCCOCCOCc3ccc(cc3)C(=O)N4CCC4=O)nn2)n1C5CC6CCC(C5)N6CC[C@H](NC(=O)C7CCC(F)(F)CC7)c8ccccc8 1614371 CHEMBL3109174 0 996.29 6.22 177.29 13 1 3 35 N 9.38 3.26 3.26 4 72 .03 17 1 2 995.6208 NEUTRAL C55H81N9O8 CC(C)c1nnc(C)n1C2CC3CCC(C2)N3CC[C@H](NC(=O)CCCCCCCCCCn4cc(COCCOCCOCCOCCOCc5ccc(cc5)C(=O)N6CCC6=O)nn4)c7ccccc7 1617646 CHEMBL3114675 0 303.38 .36 100.73 4 2 0 3 N 9.55 3.69 3.69 1 21 .79 5 3 0 303.1041 NEUTRAL C15H17N3O2S CC1=CN2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1617769 CHEMBL3114797 0 395.45 -.22 172.34 6 2 0 7 N 5.6 5.6 1 26 .48 8 3 0 395.061 NEUTRAL C16H17N3O5S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)N 1617770 CHEMBL3114798 0 364.42 1.15 110.24 6 1 0 6 N 6.24 6.24 1 25 .6 7 1 0 364.1093 NEUTRAL C17H20N2O5S COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)COc3ccccc3)C2=O 1376829 CHEMBL2104559 Azetirelin 0 348.36 -2.85 150.28 5 4 0 6 N 12.17 5.59 -.91 -.92 1 25 .41 10 5 0 348.1546 NEUTRAL C15H20N6O4 NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]3CC(=O)N3 1376837 CHEMBL2104567 Oximonam Sodium | SQ-82629 | SQ-82291 | Oximonam 0 357.34 -1.37 184.67 9 3 0 7 N 3.39 4.12 1.02 1 24 .3 11 4 1 357.0743 ACID C12H15N5O6S CO\N=C(/C(=O)N[C@H]1[C@H](C)N(OCC(=O)O)C1=O)\c2csc(N)n2 1376860 CHEMBL2104590 Oxetacillin 0 405.47 -2.21 135.48 7 3 0 3 N 8.28 4.2 3.29 1 28 .49 8 3 0 405.1358 NEUTRAL C19H23N3O5S CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c4ccc(O)cc4)C(=O)N2[C@H]1C(=O)O 1377003 CHEMBL2104733 Quinacillin 0 416.41 1.04 175.08 9 3 0 4 N 6.71 3.32 2.54 2 29 .62 10 3 0 416.0791 NEUTRAL C18H16N4O6S CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2[C@H]1C(=O)O 1377066 CHEMBL2104796 Lenapenem 0 399.5 -3.59 147.43 8 5 0 8 N 7.8 3.21 3.07 0 27 .21 8 5 0 399.1828 NEUTRAL C18H29N3O5S CNC(CC(O)C1=C(N2[C@@H]([C@@H]1C)[C@@H](C(C)O)C2=O)C(=O)O)SC3CCNC3 1377156 CHEMBL2104886 Isopropicillin 0 378.44 1.72 121.24 6 2 0 5 N 11.3 4.32 4.32 1 26 .75 7 2 0 378.1249 NEUTRAL C18H22N2O5S CC(C)(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1377265 CHEMBL2104995 Fibracillin 0 546.04 3.16 150.33 7 3 1 8 N 9.97 8.07 2.64 1.89 2 37 .43 9 3 0 545.1387 NEUTRAL C26H28ClN3O6S CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4 1377344 CHEMBL2105074 Furbucillin 0 424.47 1.91 151.44 7 2 0 8 N 9.13 3.19 1.53 1 29 .48 9 2 0 424.1304 BASE C19H24N2O7S CC(C)C[C@@H](OC(=O)c1occc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1377674 CHEMBL2105404 BL-P1761 | Sarpicillin 0 433.52 .82 113.48 7 1 0 6 N 4.59 10.71 7.95 1 30 .4 8 1 0 433.1671 ACID C21H27N3O5S COCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)C(NC3(C)C)c4ccccc4)C2=O 1377700 CHEMBL2105430 Tobicillin 0 510.6 3.83 127.31 7 1 1 10 N -.12 -.12 2 36 .29 8 1 0 510.1825 NEUTRAL C27H30N2O6S CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1 1377718 CHEMBL2105448 Tameticillin 0 479.59 2.12 122.71 8 1 0 11 N 8.55 4.42 3.24 1 33 .38 9 1 0 479.209 BASE C23H33N3O6S CCN(CC)CCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(OC)cccc3OC)C2=O 1377792 CHEMBL2105522 Tacapenem 0 440.51 .41 147.54 8 2 0 9 N 9.52 2.24 .22 0 30 .3 9 2 0 440.1617 BASE C20H28N2O7S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)S[C@H]3CNC(=O)C3 1377837 CHEMBL2105567 41071 | Cefalonium | Cephalonium 0 458.51 -.65 190.05 6 2 0 7 N 13.04 8.66 1.78 .5 2 31 .41 9 3 0 458.0719 BASE C20H18N4O5S2 NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)[O-])cc1 1377882 CHEMBL2105612 Propicillin | Propicillin Potassium | Phenoxypropylpenicillin 0 378.44 1.93 121.24 6 2 0 6 N 7.91 3.6 2.82 1 26 .73 7 2 0 378.1249 NEUTRAL C18H22N2O5S CCC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1377933 CHEMBL2105663 Sulopenem Etzadroxil | PF-03709270 0 477.62 1.88 180.02 9 1 0 11 N 4.04 0 30 .26 8 1 0 477.095 C19H27NO7S3 CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S+]([O-])C2)S[C@@H]3[C@@H]([C@@H](C)O)C(=O)N13 1378177 CHEMBL2105907 BRL-2534 | SPC 297 D | Azidocillin 0 375.4 1.77 161.76 7 2 0 5 N 4.74 1.61 -1.1 1 26 .34 9 2 0 375.1001 ACID C16H17N5O4S CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)O 1378179 CHEMBL2105909 Almecillin | Penicillin O | Penicillin O Potassium | Penicillin O Sodium 0 330.42 .52 137.31 6 2 0 6 N 5.2 3.86 1.94 0 21 .41 6 2 0 330.0708 ACID C13H18N2O4S2 CC1(C)S[C@@H]2[C@H](NC(=O)CSCC=C)C(=O)N2[C@H]1C(=O)O 1378210 CHEMBL2105940 Cefoselis 0 522.56 -2.57 258.64 11 4 2 9 N .95 2.66 2.29 -1.21 2 35 .12 14 6 2 522.1104 ACID C19H22N8O6S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(N)n3CCO)\c4csc(N)n4 1378223 CHEMBL2105953 Cefteram | Cefteram Pivoxil 0 479.49 -1.09 244.34 12 3 1 7 N 2.14 2.14 2 32 .24 14 4 1 479.0794 NEUTRAL C16H17N9O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cn3nnc(C)n3)\c4csc(N)n4 1378328 CHEMBL2106058 Ceftizoxime Alapivoxil 0 568.62 .34 245.14 12 3 2 12 N 8.99 3.93 2.34 1 38 .1 14 4 1 568.141 BASE C22H28N6O8S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\c3csc(NC(=O)[C@H](C)N)n3 1378371 CHEMBL2106101 TA-5901 | Cefempidone | GR-50692 0 543.58 -2.03 236.56 10 3 1 8 N 6.59 .02 -.07 2 37 .14 13 4 1 543.0995 NEUTRAL C22H21N7O6S2 Nc1ncc(s1)\C(=N\OC2CCNC2=O)\C(=O)N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)[O-])C[n+]5ccccc5 1378372 CHEMBL2106102 Ceftiolene 0 594.6 -1.52 304.89 14 4 2 10 N 9.08 3.31 1.69 1 39 .08 16 5 1 594.041 BASE C20H18N8O8S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\SC3=NNC(=O)C(=O)N3CC=O)\c4csc(N)n4 1378568 CHEMBL2106298 Fenbenicillin | Phenbenicillin 0 426.49 2.64 121.24 6 2 0 6 N 11.22 -1.04 -1.04 2 30 .69 7 2 0 426.1249 NEUTRAL C22H22N2O5S CC1(C)S[C@@H]2[C@H](NC(=O)C(Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(=O)O 1378599 CHEMBL2106329 Lenampicillin | Lenampicillin HCl 0 461.49 .79 162.56 9 2 0 7 N 7.55 4.67 .87 .34 1 32 .44 10 3 0 461.1257 NEUTRAL C21H23N3O7S CC1=C(COC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)OC(=O)O1 1378745 CHEMBL2106475 BL-P1780 | Sarmoxicillin 0 449.52 .57 133.71 8 2 0 6 N 13.24 9.54 4.93 2.86 1 31 .37 9 2 0 449.1621 BASE C21H27N3O6S COCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O 1378747 CHEMBL2106477 Cefedrolor 0 397.83 -1.83 158.26 7 4 0 4 N 7.5 5.25 4.88 1 26 .44 8 5 0 397.0499 NEUTRAL C16H16ClN3O5S CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@@H](N)c3ccc(O)c(Cl)c3)C2=O)C(=O)O 1378818 CHEMBL2106548 Clometocillin 0 433.31 2.21 121.24 6 2 0 5 N 6.12 .7 2.72 1.44 1 27 .69 7 2 0 432.0313 ACID C17H18Cl2N2O5S COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccc(Cl)c(Cl)c3 1378928 CHEMBL2106658 Bacmecillinam 0 441.54 2.4 123.04 9 0 0 9 N 4.17 4.83 1.94 0 30 .17 9 0 0 441.1934 ACID C20H31N3O6S CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C\N3CCCCCC3)C2=O 1379147 CHEMBL2106877 Prazocillin 0 469.34 3.42 129.82 6 2 0 4 N 13.88 9.5 4.25 2.09 2 30 .66 8 2 0 468.0426 BASE C19H18Cl2N4O4S Cc1cnn(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1379258 CHEMBL2106988 Penamecillin | WY-20788 0 406.45 1.17 127.31 7 1 0 8 N 13.74 9.56 3.66 1.5 1 28 .39 8 1 0 406.1199 BASE C19H22N2O6S CC(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc3ccccc3)C2=O 1379343 CHEMBL2107073 Sanfetrinem Cilexetil | GV-118819X | Sanfetrinem 0 451.51 2.57 111.6 8 1 0 9 N .14 .14 0 32 .32 9 1 0 451.2206 C23H33NO8 CO[C@H]1CCC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C12)C(=O)OC(C)OC(=O)OC4CCCCC4 1379679 CHEMBL2107409 FU-02 | Fumoxicillin | Furoxicillin 0 443.47 1.83 157.73 7 3 0 6 N 4.39 3.85 .91 2 31 .45 9 3 0 443.1151 ACID C21H21N3O6S CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](\N=C\c3occc3)c4ccc(O)cc4)C(=O)N2[C@H]1C(=O)O 1379683 CHEMBL2107413 SQ-82531 | Gloximonam 0 471.48 -.5 199.98 11 2 1 12 N 12.25 8.93 5.05 4.65 1 32 .17 13 3 1 471.1424 BASE C18H25N5O8S CO\N=C(/C(=O)N[C@H]1[C@H](C)N(OCC(=O)OCC(=O)OC(C)(C)C)C1=O)\c2csc(N)n2 1379756 CHEMBL2107486 Tebipenem Pivoxil 0 497.63 1.78 159.33 10 1 0 10 N 10.99 3.86 .88 0 33 .27 9 1 0 497.1654 BASE C22H31N3O6S2 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)SC3CN(C3)C4=NCCS4 1379906 CHEMBL2107636 Cefazedone 0 548.44 .15 211.64 10 2 1 7 N 3.79 6.75 3.09 .17 1 33 .35 10 2 0 546.9612 ACID C18H15Cl2N5O5S3 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(=O)O)s1 1379937 CHEMBL2107667 Amantocillin 0 393.5 -2.01 138.03 6 3 0 3 N 3.65 2.52 .04 0 27 .47 7 4 0 393.1722 ACID C19H27N3O4S CC1(C)S[C@@H]2[C@H](NC(=O)C34CC5CC(CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(=O)O 1379977 CHEMBL2107707 Cefoxazole | Cephoxazole 0 491.9 1.63 164.34 8 2 0 7 N 9.62 6.84 .98 .78 2 33 .44 10 2 0 491.0554 NEUTRAL C21H18ClN3O7S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)c3c(C)onc3c4ccccc4Cl)C2=O)C(=O)O 1382625 CHEMBL2110185 0 539.57 -1.59 315.53 13 5 2 8 N 8.61 5.67 4.27 2 35 .11 16 7 2 539.0576 BASE C16H17N11O5S3 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/NC(=O)N)\c4csc(N)n4)C3=O)C(=O)O 1383042 CHEMBL2110602 BA-36278A | Cefacetrile | Cephacetrile | Cefacetrile Sodium | Cephacetrile Sodium 0 339.32 -1.19 162.1 8 2 0 6 N 3.21 3.23 3.23 0 23 .45 9 2 0 339.0525 NEUTRAL C13H13N3O6S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(=O)O 1383063 CHEMBL2110623 Cefazaflur | SK&F-59962 | Cefazaflur Sodium 0 470.47 1.58 206.2 10 2 0 8 N 4.78 6.08 3.77 1.82 1 29 .41 10 2 0 470.0112 ACID C13H13F3N6O4S3 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSC(F)(F)F)C3=O)C(=O)O 1383819 CHEMBL2111568 0 435.49 -3.09 161.42 8 4 0 7 N 11.53 3.5 3.26 3.26 1 30 .33 9 4 0 435.1464 NEUTRAL C20H25N3O6S C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C/c4onc(CO)c4 1383820 CHEMBL2111569 0 463.5 -2.42 167.49 9 3 0 8 N 13.43 6.86 -1.05 -1.15 1 32 .28 10 3 0 463.1413 NEUTRAL C21H25N3O7S COC(=O)c1cc(on1)\C=C/[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O 1384055 CHEMBL2111804 0 288.28 -1.49 143.22 6 2 0 3 N 3.47 3.47 0 19 .48 8 3 0 288.0416 NEUTRAL C10H12N2O6S C[C@]1(\C=C\C(=O)N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O 1384063 CHEMBL2111812 0 404.39 -1.83 155.96 9 1 0 7 N .91 9.7 2.17 -.54 0 27 .38 11 1 1 404.089 ZWITTERION C15H20N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)[C@H](C)C(=O)O 1384126 CHEMBL2111875 0 405.42 -2.47 156.49 8 3 0 4 N 6.62 6.62 1 28 .47 9 4 0 405.0995 C18H19N3O6S CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4OCCOc4c3)C2=O)C(=O)O 1384127 CHEMBL2111876 0 389.43 -2.2 147.26 7 3 0 4 N 11.35 13.33 -2.21 -5.67 1 27 .5 8 4 0 389.1045 BASE C18H19N3O5S CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4OCCc4c3)C2=O)C(=O)O 1384128 CHEMBL2111877 0 490.51 -2.33 223.35 11 4 1 7 N 3.09 3.09 2 33 .24 12 5 1 490.0729 C19H18N6O6S2 N[C@H](C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc5OCOc5c4 1384129 CHEMBL2111878 0 521.59 -2.11 235.8 11 3 2 7 N 2.9 2.9 2 34 .26 11 4 1 521.0497 C20H19N5O6S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)[C@@H](N)c4ccc5OCOc5c4)C3=O)C(=O)O)s1 1384130 CHEMBL2111879 0 391.4 -2.49 156.49 8 3 0 4 N 2.1 2.1 1 27 .48 9 4 0 391.0838 C17H17N3O6S CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3ccc4OCOc4c3)C2=O)C(=O)O 1384158 CHEMBL2111907 0 329.37 -4.24 149.47 7 3 0 6 N 3.52 3.37 3.37 0 22 .42 8 4 0 329.1045 NEUTRAL C13H19N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)[C@H](C)C(=O)N 1384208 CHEMBL2111957 0 297.33 .38 98.21 6 0 0 7 N 9.89 4.76 2.35 0 20 .38 6 0 0 297.0671 BASE C13H15NO5S CC(OC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCC=C 1384857 CHEMBL2112606 0 404.39 -1.83 155.96 9 1 0 7 N 3.81 -3.05 -6.59 0 27 .38 11 1 1 404.089 ACID C15H20N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)[C@@H](C)C(=O)O 1384935 CHEMBL2112684 0 490.51 -2.33 223.35 11 4 1 7 N 2.64 6.6 .12 -3.22 2 33 .24 12 5 1 490.0729 ACID C19H18N6O6S2 N[C@@H](C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc5OCOc5c4 1384936 CHEMBL2112685 0 391.4 -2.49 156.49 8 3 0 4 N 3.12 6.6 .94 -2.46 1 27 .48 9 4 0 391.0838 ACID C17H17N3O6S CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4OCOc4c3)C2=O)C(=O)O 1384937 CHEMBL2112686 0 521.59 -2.11 235.8 11 3 2 7 N 2.6 6.6 .76 -2.66 2 34 .26 11 4 1 521.0497 ACID C20H19N5O6S3 Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)[C@H](N)c4ccc5OCOc5c4)C3=O)C(=O)O)s1 1384979 CHEMBL2112728 0 329.37 -4.24 149.47 7 3 0 6 N 3.85 6.84 -1.53 -4.52 0 22 .42 8 4 0 329.1045 ACID C13H19N3O5S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)[C@@H](C)C(=O)N 1386435 CHEMBL2114044 0 554.58 -1.64 270.2 12 3 2 8 N -2.27 1.7 -5.84 -6.89 2 36 .11 14 4 1 554.0348 ACID C19H18N6O8S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(c3)S(=O)(=O)O)\c4csc(N)n4 1386436 CHEMBL2114045 0 533.6 -1.1 265.57 10 3 1 8 N 2.39 1.7 -3.73 -3.17 2 35 .12 12 5 1 533.061 ACID C20H19N7O5S3 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(cc3)C(=S)N)\c4csc(N)n4 1386528 CHEMBL2114137 0 416.4 -1.72 155.96 9 1 0 6 N 3.71 -3.38 -6.79 0 28 .39 11 1 1 416.089 ACID C16H20N2O9S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCC[C@@H]3C(=O)O 1386585 CHEMBL2114194 0 314.36 -1.59 132.24 6 3 0 6 N 4.3 -3.26 -6.24 0 21 .4 7 3 0 314.0936 ACID C13H18N2O5S C[C@H](O)[C@@H]1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C 1386586 CHEMBL2114195 0 359.39 -.52 118.41 7 0 0 7 N -2.64 -2.64 0 24 .44 8 0 0 359.1039 NEUTRAL C15H21NO7S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)OC(C)(C)C 1386589 CHEMBL2114198 0 471.46 -2.02 238.03 11 3 1 8 N 3.1 1.68 -3.52 -7.25 1 31 .16 13 4 1 471.0519 ACID C16H17N5O8S2 CO\N=C(/C(=O)N[C@H]1C2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)O)\c3csc(N)n3 1386921 CHEMBL2114970 0 413.49 -4.29 167.48 8 4 0 7 N 4.29 8.24 -2.55 -5.13 0 28 .3 9 5 0 413.1621 ACID C18H27N3O6S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CO[C@H](CNC(=O)[C@@H](C)N)C3 1387005 CHEMBL2115054 0 504.54 -.32 232.05 10 4 1 6 N 11.16 6.34 3.83 3.8 1 34 .13 12 5 1 504.0886 NEUTRAL C20H20N6O6S2 Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C/4\CCN(C5CC5)C4=O 1387064 CHEMBL2115113 0 508.96 -.31 207.46 9 2 1 7 N 10.06 9.82 1.65 -.74 2 33 .22 11 3 1 508.039 BASE C19H17ClN6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(Cl)c3)\c4csc(N)n4 1387065 CHEMBL2115114 0 508.96 -.31 207.46 9 2 1 7 N 7.41 -.16 -.48 2 33 .22 11 3 1 508.039 NEUTRAL C19H17ClN6O5S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(Cl)cc3)\c4csc(N)n4 1387151 CHEMBL2115200 0 499.47 -1.43 264.34 13 4 1 10 N 2.63 -2.82 -6.83 1 33 .13 14 5 1 499.0468 ACID C17H17N5O9S2 CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2=O)C(=O)O 1387152 CHEMBL2115201 0 314.36 -1.59 132.24 6 3 0 6 N 10.93 4.12 4.12 0 21 .4 7 3 0 314.0936 NEUTRAL C13H18N2O5S C[C@@H](O)[C@@H]1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C 1387153 CHEMBL2115202 0 359.39 -.52 118.41 7 0 0 7 N 10.79 3.69 3.69 0 24 .44 8 0 0 359.1039 NEUTRAL C15H21NO7S CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)OC(C)(C)C 1387155 CHEMBL2115204 0 471.46 -2.02 238.03 11 3 1 8 N 12.39 3.82 -1.82 -1.82 1 31 .16 13 4 1 471.0519 NEUTRAL C16H17N5O8S2 CO\N=C(/C(=O)N[C@H]1C2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)O)\c3csc(N)n3 1387370 CHEMBL2115419 0 413.49 -4.29 167.48 8 4 0 7 N 4.17 2.37 .39 0 28 .3 9 5 0 413.1621 ACID C18H27N3O6S C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CO[C@H](CNC(=O)[C@@H](C)N)C3 1387471 CHEMBL2115520 0 500.56 2.85 127.46 7 1 1 9 N 12.75 6.9 6.9 2 35 .41 9 1 0 500.1617 NEUTRAL C25H28N2O7S C[C@H](OC(=O)NCc1ccccc1)[C@@H]2[C@@H]3N([C@@H](C(=O)OCc4ccccc4)C(C)(C)S3(=O)=O)C2=O 1387472 CHEMBL2115521 0 363.49 3.96 97.21 5 0 0 7 N 12.59 8.13 4.25 3.25 1 24 .54 4 0 0 363.0963 NEUTRAL C18H21NO3S2 CCSC1=C(N2[C@@H](S1)[C@@H](C(C)C)C2=O)C(=O)OCc3ccccc3 1387473 CHEMBL2115522 0 291.32 .62 82.88 4 0 0 4 N 12.5 7.58 2.2 1.57 1 20 .6 5 0 0 291.0565 NEUTRAL C14H13NO4S CC1=C(N2C(CC2=O)[S+]1[O-])C(=O)OCc3ccccc3 1387474 CHEMBL2115523 0 500.56 2.85 127.46 7 1 1 9 N 12.56 7.9 2.66 1.83 2 35 .41 9 1 0 500.1617 NEUTRAL C25H28N2O7S C[C@@H](OC(=O)NCc1ccccc1)[C@H]2[C@@H]3N([C@@H](C(=O)OCc4ccccc4)C(C)(C)S3(=O)=O)C2=O 1387512 CHEMBL2115561 0 500.56 2.85 127.46 7 1 1 9 N 11.1 2.56 2.56 2 35 .41 9 1 0 500.1617 NEUTRAL C25H28N2O7S C[C@@H](OC(=O)NCc1ccccc1)[C@@H]2[C@@H]3N([C@@H](C(=O)OCc4ccccc4)C(C)(C)S3(=O)=O)C2=O 1387513 CHEMBL2115562 0 363.49 3.96 97.21 5 0 0 7 N 8.02 2.46 1.76 1 24 .54 4 0 0 363.0963 NEUTRAL C18H21NO3S2 CCSC1=C(N2[C@H](S1)[C@@H](C(C)C)C2=O)C(=O)OCc3ccccc3 1387514 CHEMBL2115563 0 500.56 2.85 127.46 7 1 1 9 N 8.32 3.17 2.2 2 35 .41 9 1 0 500.1617 NEUTRAL C25H28N2O7S C[C@H](OC(=O)NCc1ccccc1)[C@H]2[C@@H]3N([C@@H](C(=O)OCc4ccccc4)C(C)(C)S3(=O)=O)C2=O 1405329 CHEMBL2133378 0 255.27 .93 55.4 3 1 0 3 Y 4.14 2.17 2.17 1 19 .5 4 1 0 255.0895 NEUTRAL C15H13NO3 O=C(OC1C2C=CC1C3C2NC3=O)c4ccccc4 1408980 CHEMBL2137029 0 185.22 1.11 29.1 1 1 0 0 Y 12.91 2.99 1.86 1.86 1 14 .6 2 1 0 185.0841 NEUTRAL C12H11NO O=C1NC2C3CC(C12)c4ccccc34 1413633 CHEMBL2141682 0 317.34 1.92 55.32 4 0 0 4 N 9.7 2.34 2.33 3 24 .69 5 0 0 317.1164 NEUTRAL C19H15N3O2 O=C1[C@H](Oc2ccccc2)[C@H](N1c3ccncc3)c4ccncc4 1415193 CHEMBL2143242 0 341.43 -2.09 138.03 6 3 0 3 N 6.87 4.49 4.47 0 23 .5 7 4 0 341.1409 NEUTRAL C15H23N3O4S CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O 1416065 CHEMBL2144114 0 316.35 3.07 42.43 3 0 0 4 N 4.9 4.9 3 24 .7 4 0 0 316.1212 NEUTRAL C20H16N2O2 O=C1[C@@H](Oc2ccccc2)[C@H](N1c3cccnc3)c4ccccc4 1422099 CHEMBL2151432 0 343.42 3.23 63.68 4 0 0 10 N 5.5 5.5 1 25 .37 5 0 0 343.1784 NEUTRAL C20H25NO4 C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)CCC=C)C2=O 1422100 CHEMBL2151043 0 329.43 3.65 46.61 3 0 0 11 N 9.73 2.7 2.7 1 24 .27 4 0 0 329.1991 NEUTRAL C20H27NO3 C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(CCCC=C)C2=O 1422101 CHEMBL2151433 0 315.45 3.88 29.54 2 0 0 11 N 4.64 6.38 3.67 1 23 .35 3 0 0 315.2198 ACID C20H29NO2 C[C@@H](OCCCCc1ccccc1)[C@@H]2CN(CCCC=C)C2=O 1422104 CHEMBL2151436 0 329.43 3.46 46.61 3 0 0 10 N 4.22 8.52 3.9 1.36 1 24 .38 4 0 0 329.1991 ZWITTERION C20H27NO3 C[C@@H](OCCCCc1ccccc1)[C@@H]2CN(C(=O)CCC=C)C2=O 1446903 CHEMBL2207260 0 474.51 .62 205.45 9 3 0 7 N 4.53 4.53 2 32 .38 10 4 0 474.0668 NEUTRAL C20H18N4O6S2 CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)c3cccc(c3)c4csc(N)n4)C2=O)C(=O)O 1446904 CHEMBL2207261 0 474.51 .62 205.46 9 3 0 7 N 12.65 2.82 1.63 1.63 2 32 .38 10 4 0 474.0668 NEUTRAL C20H18N4O6S2 CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)c3ccc(cc3)c4csc(N)n4)C2=O)C(=O)O 1469797 CHEMBL2234300 0 817.98 9.98 88.47 6 2 2 10 N 3.06 3.01 -.11 5 52 .11 8 2 1 815.0832 ACID C40H33BrCl3N5O3 CCN(CC)c1ccc(C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl)c(O)c1 1469799 CHEMBL2234302 0 775.86 9.26 110.82 6 1 2 8 N 3.05 2.37 -.75 5 49 .07 9 1 1 772.9999 ACID C36H23BrCl3N5O4 [O-][N+](=O)c1ccccc1C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl 1469800 CHEMBL2234017 0 775.86 9.26 110.82 6 1 2 8 N 1.99 8.74 3.19 .9 5 49 .07 9 1 1 772.9999 ZWITTERION C36H23BrCl3N5O4 [O-][N+](=O)c1cccc(c1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl 1469801 CHEMBL2234303 0 746.86 9.12 85.24 5 2 2 7 N 6.89 2.78 2.19 5 47 .13 7 2 1 744.0097 NEUTRAL C36H24BrCl3N4O3 Oc1ccccc1C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl 1469802 CHEMBL2234304 0 746.86 9.12 85.24 5 2 2 7 N 4.1 6.49 6.48 5 47 .13 7 2 1 744.0097 NEUTRAL C36H24BrCl3N4O3 Oc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl 1469803 CHEMBL2234305 0 765.31 10.03 65 4 1 2 7 N 3.26 2.97 2.97 5 47 .13 6 1 1 761.9758 NEUTRAL C36H23BrCl4N4O2 ClC1C(N(C1=O)c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c7ccccc7Cl 1469804 CHEMBL2234306 0 765.31 10.03 65 4 1 2 7 N 2.3 1.28 1.28 5 47 .13 6 1 1 761.9758 NEUTRAL C36H23BrCl4N4O2 ClC1C(N(C1=O)c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c7ccc(Cl)cc7 1469805 CHEMBL2234307 0 760.89 9.35 74.23 5 1 2 8 N 3.03 4.23 4.23 5 48 .13 7 1 1 758.0254 NEUTRAL C37H26BrCl3N4O3 COc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl 1469806 CHEMBL2234308 0 820.94 9.31 92.7 7 1 2 10 N 3.05 2.41 2.41 5 52 .11 9 1 1 818.0465 NEUTRAL C39H30BrCl3N4O5 COc1cc(cc(OC)c1OC)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl 1469807 CHEMBL2234309 0 776.89 9.1 94.47 6 2 2 8 N 9.07 2.95 1.29 5 49 .12 8 2 1 774.0203 BASE C37H26BrCl3N4O4 COc1ccc(C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl)c(O)c1 1471194 CHEMBL2235683 0 376.19 2.83 82 4 2 0 2 N 4.37 3.56 3.56 2 25 .62 6 2 0 375.0177 NEUTRAL C17H11Cl2N3O3 Oc1ccccc1C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34 1471195 CHEMBL2235684 0 376.19 2.83 82 4 2 0 2 N 4.45 5.16 5.16 2 25 .62 6 2 0 375.0177 NEUTRAL C17H11Cl2N3O3 Oc1ccc(cc1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34 1471196 CHEMBL2235685 0 403.26 3.23 65.01 4 1 0 3 N 4.42 5.44 5.44 2 27 .63 6 1 0 402.065 NEUTRAL C19H16Cl2N4O2 CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34 1471197 CHEMBL2235686 0 390.22 3.05 71 4 1 0 3 N 4.44 4.17 4.17 2 26 .65 6 1 0 389.0334 NEUTRAL C18H13Cl2N3O3 COc1ccc(cc1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34 1471198 CHEMBL2235687 0 378.18 3.27 61.77 3 1 0 2 N 4.5 4.02 4.02 2 25 .65 5 1 0 377.0134 NEUTRAL C17H10Cl2FN3O2 Fc1ccc(cc1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34 1471199 CHEMBL2235688 0 405.19 2.96 107.59 5 1 0 3 N 12.4 7.78 7.78 2 27 .37 8 1 0 404.0079 NEUTRAL C17H10Cl2N4O4 [O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34 1471200 CHEMBL2234030 0 350.16 2.36 74.91 3 1 0 2 N 8.07 1.64 4.37 4.12 2 23 .67 6 1 0 349.0021 NEUTRAL C15H9Cl2N3O3 ClC1C(N(\N=C\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4occc4 1471212 CHEMBL2235700 0 360.19 3.07 61.77 3 1 0 2 N 10.6 2.03 2.03 2 24 .66 5 1 0 359.0228 NEUTRAL C17H11Cl2N3O2 ClC1C(N(\N=C\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4ccccc4 1471213 CHEMBL2235701 0 394.64 3.73 61.77 3 1 0 2 N 10.6 1.1 1.1 2 25 .62 5 1 0 392.9839 NEUTRAL C17H10Cl3N3O2 ClC1C(N(\N=C\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4ccccc4Cl 1471214 CHEMBL2235702 0 394.64 3.73 61.77 3 1 0 2 N 10.66 2.56 2.56 2 25 .62 5 1 0 392.9839 NEUTRAL C17H10Cl3N3O2 ClC1C(N(\N=C\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4ccc(Cl)cc4 1471215 CHEMBL2235703 0 390.22 3.05 71 4 1 0 3 N 6.48 2.95 1.7 2 26 .65 6 1 0 389.0334 ACID C18H13Cl2N3O3 COc1cccc(c1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34 1471277 CHEMBL2235765 0 528.3 3.05 157.44 8 3 1 4 N 9.63 4.14 4.13 3 36 .12 11 3 1 527.0399 NEUTRAL C23H15Cl2N5O6 Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5cc(ccc5O)[N+](=O)[O-] 1471278 CHEMBL2235766 0 528.3 3.05 157.44 8 3 1 4 N 12.71 1.65 1.65 3 36 .12 11 3 1 527.0399 NEUTRAL C23H15Cl2N5O6 Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5cccc(c5O)[N+](=O)[O-] 1471279 CHEMBL2235767 0 483.3 3.16 111.63 6 3 0 3 N 9.75 2.05 .52 .52 3 33 .23 8 3 0 482.0549 NEUTRAL C23H16Cl2N4O4 Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccccc5O 1471280 CHEMBL2235768 0 513.33 3.14 120.86 7 3 1 4 N 4.39 4.39 3 35 .21 9 3 0 512.0654 NEUTRAL C24H18Cl2N4O5 COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O 1471281 CHEMBL2235769 0 497.33 3.39 100.63 6 2 0 4 N 4.96 4.96 3 34 .25 8 2 0 496.0705 C24H18Cl2N4O4 COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O 1471282 CHEMBL2235770 0 497.33 3.39 100.63 6 2 0 4 N 3.58 3.58 3 34 .25 8 2 0 496.0705 C24H18Cl2N4O4 COc1ccccc1C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O 1471283 CHEMBL2235771 0 481.33 3.89 91.4 5 2 0 3 N 2.58 2.58 3 33 .26 7 2 0 480.0756 C24H18Cl2N4O3 Cc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O 1471284 CHEMBL2235772 0 501.75 4.07 91.4 5 2 1 3 N 13.91 4.27 4.27 3 33 .24 7 2 0 500.021 NEUTRAL C23H15Cl3N4O3 Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccc(Cl)cc5 1471285 CHEMBL2235773 0 501.75 4.07 91.4 5 2 1 3 N .67 .67 3 33 .24 7 2 0 500.021 C23H15Cl3N4O3 Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccccc5Cl 1471286 CHEMBL2235774 0 467.3 3.4 91.4 5 2 0 3 N 6.26 6.26 3 32 .27 7 2 0 466.0599 NEUTRAL C23H16Cl2N4O3 Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccccc5 1471754 CHEMBL2236237 0 474.9 1.59 107 6 2 0 6 N 4.93 4.93 3 34 .42 9 2 0 474.1207 C24H19ClN6O3 ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccccc5 1471755 CHEMBL2236238 0 519.9 1.49 152.82 8 2 1 7 N 5.44 5.44 3 37 .21 12 2 1 519.1058 C24H18ClN7O5 [O-][N+](=O)c1ccccc1C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5 1471756 CHEMBL2236239 0 519.9 1.49 152.82 8 2 1 7 N 5.95 5.95 3 37 .21 12 2 1 519.1058 C24H18ClN7O5 [O-][N+](=O)c1cccc(c1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5 1471757 CHEMBL2236240 0 519.9 1.49 152.82 8 2 1 7 N 5.79 5.79 3 37 .21 12 2 1 519.1058 C24H18ClN7O5 [O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5 1471758 CHEMBL2236241 0 509.34 2.26 107 6 2 1 6 N 10.08 .66 5.52 5.52 3 35 .39 9 2 0 508.0817 NEUTRAL C24H18Cl2N6O3 ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccccc5Cl 1471759 CHEMBL2236242 0 509.34 2.26 107 6 2 1 6 N 9.14 5.37 5.37 3 35 .39 9 2 0 508.0817 NEUTRAL C24H18Cl2N6O3 ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccc(Cl)cc5 1471760 CHEMBL2236243 0 490.9 1.35 127.23 7 3 0 6 N 2.84 7.87 7.87 3 35 .35 10 3 0 490.1156 NEUTRAL C24H19ClN6O4 Oc1ccccc1C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5 1471761 CHEMBL2236244 0 490.9 1.35 127.23 7 3 0 6 N .65 8.63 8.63 3 35 .35 10 3 0 490.1156 NEUTRAL C24H19ClN6O4 Oc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5 1471762 CHEMBL2236245 0 504.93 1.57 116.23 7 2 1 7 N .59 8.24 8.24 3 36 .37 10 2 0 504.1313 NEUTRAL C25H21ClN6O4 COc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5 1471763 CHEMBL2236246 0 502.95 2.53 107 6 2 1 7 N 3.11 8.23 8.23 3 36 .38 9 2 0 502.152 NEUTRAL C26H23ClN6O3 CCc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5 1471764 CHEMBL2236247 0 553.8 2.34 107 6 2 1 6 N 7.89 7.89 3 35 .36 9 2 0 552.0312 NEUTRAL C24H18BrClN6O3 ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccc(Br)cc5 1473412 CHEMBL2237878 0 322.7 -.16 107.6 5 3 0 3 N 7.08 5.42 5.23 1 22 .41 8 3 0 322.0469 NEUTRAL C13H11ClN4O4 ClC1C(N(NC2C(=O)NC(=O)NC2=O)C1=O)c3ccccc3 1473413 CHEMBL2237879 0 352.73 -.17 116.83 6 3 0 4 N 8.45 3.53 1.37 1.3 1 24 .39 9 3 0 352.0574 NEUTRAL C14H13ClN4O5 COc1ccc(cc1)C2C(Cl)C(=O)N2NC3C(=O)NC(=O)NC3=O 1473414 CHEMBL2237880 0 368.73 -.41 137.07 7 4 0 4 N 8.32 2.68 2.62 2.53 1 25 .32 10 4 0 368.0524 NEUTRAL C14H13ClN4O6 COc1cc(ccc1O)C2C(Cl)C(=O)N2NC3C(=O)NC(=O)NC3=O 1473498 CHEMBL2237964 0 773.93 9.53 68.24 5 1 2 8 N 5.43 5.43 5 49 .13 7 1 1 771.057 C38H29BrCl3N5O2 CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl 1478150 CHEMBL2260331 0 347.75 1.1 91.76 5 2 0 4 N 1.9 1.9 2 24 .64 7 2 0 347.0673 C16H14ClN3O4 COc1ccc(cc1O)C2C(Cl)C(=O)N2NC(=O)c3ccncc3 1478906 CHEMBL2261079 0 746.53 10.61 99.39 4 0 2 7 N 8.38 4.88 3.86 5 49 .16 6 0 1 744.0687 NEUTRAL C38H28Cl4N4O2S Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(Cl)cc6)c7ccccc7 1478907 CHEMBL2261080 0 780.98 11.28 99.39 4 0 2 7 N 8.38 5.29 4.27 5 50 .15 6 0 1 778.0297 NEUTRAL C38H27Cl5N4O2S Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(Cl)c(Cl)c6)c7ccccc7 1479108 CHEMBL2261279 0 755.15 10.11 102.63 5 0 2 8 N 5.91 5.91 5 51 .15 7 0 1 753.1499 NEUTRAL C40H34Cl3N5O2S CN(C)c1ccc(cc1)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\C=C\c6c(C)nn(c6Cl)c7ccccc7)c4C#N 1479109 CHEMBL2261280 0 728.09 9.71 119.62 5 1 2 7 N 6.42 6.42 5 49 .17 7 1 1 726.1026 NEUTRAL C38H29Cl3N4O3S Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccccc6O)c7ccccc7 1479110 CHEMBL2261281 0 742.11 9.93 108.62 5 0 2 8 N 3.11 1.4 -2.24 5 50 .15 7 0 1 740.1182 ACID C39H31Cl3N4O3S COc1ccc(cc1)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\C=C\c6c(C)nn(c6Cl)c7ccccc7)c4C#N 1479111 CHEMBL2261282 0 758.11 9.69 128.85 6 1 2 8 N 5.63 6.47 6.45 5 51 .16 8 1 1 756.1132 NEUTRAL C39H31Cl3N4O4S COc1ccc(cc1O)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\C=C\c6c(C)nn(c6Cl)c7ccccc7)c4C#N 1479112 CHEMBL2261283 0 757.08 9.84 145.2 6 0 2 8 N 14.67 5 2.5 5 51 .09 9 0 1 755.0928 BASE C38H28Cl3N5O4S Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(cc6)[N+](=O)[O-])c7ccccc7 1479113 CHEMBL2261284 0 802.16 9.9 127.08 7 0 2 10 N 14.72 6.35 3.85 5 54 .13 9 0 1 800.1394 BASE C41H35Cl3N4O5S COc1cc(cc(OC)c1OC)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\C=C\c6c(C)nn(c6Cl)c7ccccc7)c4C#N 1479114 CHEMBL2261285 0 712.09 9.95 99.39 4 0 2 7 N 11.89 5.93 7.48 7.48 5 48 .16 6 0 1 710.1077 NEUTRAL C38H29Cl3N4O2S Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccccc6)c7ccccc7 1479115 CHEMBL2261286 0 746.53 10.61 99.39 4 0 2 7 N 1.73 2.84 2.84 5 49 .16 6 0 1 744.0687 NEUTRAL C38H28Cl4N4O2S Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccccc6Cl)c7ccccc7 1479362 CHEMBL2261531 0 301.73 1.36 62.3 3 1 0 3 N 12.71 4.46 4.05 4.05 2 21 .69 5 1 0 301.0618 NEUTRAL C15H12ClN3O2 ClC1C(N(NC(=O)c2ccncc2)C1=O)c3ccccc3 1479363 CHEMBL2261532 0 317.73 1.12 82.53 4 2 0 3 N .8 1.13 1.13 2 22 .66 6 2 0 317.0567 NEUTRAL C15H12ClN3O3 Oc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3 1479364 CHEMBL2261533 0 317.73 1.12 82.53 4 2 0 3 N 2.88 2.95 2.95 2 22 .66 6 2 0 317.0567 NEUTRAL C15H12ClN3O3 Oc1ccccc1C2C(Cl)C(=O)N2NC(=O)c3ccncc3 1479365 CHEMBL2261534 0 331.75 1.35 71.53 4 1 0 4 N 3.24 3.25 3.25 2 23 .68 6 1 0 331.0724 NEUTRAL C16H14ClN3O3 COc1ccccc1C2C(Cl)C(=O)N2NC(=O)c3ccncc3 1479366 CHEMBL2261535 0 344.8 1.52 65.54 4 1 0 4 N 12.17 8.6 4.48 2.12 2 24 .67 6 1 0 344.104 BASE C17H17ClN4O2 CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3 1479367 CHEMBL2261536 0 315.75 1.85 62.3 3 1 0 3 N 1.73 10 .8 -2.6 2 22 .69 5 1 0 315.0775 ZWITTERION C16H14ClN3O2 Cc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3 1479368 CHEMBL2261537 0 361.78 1.33 80.76 5 1 0 5 N 1.73 10 1.31 -2.09 2 25 .64 7 1 0 361.0829 ZWITTERION C17H16ClN3O4 COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3ccncc3 1479369 CHEMBL2261538 0 347.75 1.1 91.76 5 2 0 4 N 1.73 10 1.63 -1.78 2 24 .64 7 2 0 347.0673 ZWITTERION C16H14ClN3O4 COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccncc3 1479370 CHEMBL2261539 0 346.73 1.26 108.12 5 1 0 4 N 1.73 9.95 1.75 -1.65 2 24 .39 8 1 0 346.0469 ZWITTERION C15H11ClN4O4 [O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3 1479371 CHEMBL2261540 0 346.73 1.26 108.12 5 1 0 4 N 9.1 4.87 3.12 2 24 .39 8 1 0 346.0469 BASE C15H11ClN4O4 [O-][N+](=O)c1ccccc1C2C(Cl)C(=O)N2NC(=O)c3ccncc3 1479372 CHEMBL2261541 0 336.17 2.03 62.3 3 1 0 3 N 8.87 7.54 6 2 22 .69 5 1 0 335.0228 BASE C15H11Cl2N3O2 ClC1C(N(NC(=O)c2ccncc2)C1=O)c3ccc(Cl)cc3 1479373 CHEMBL2261542 0 336.17 2.03 62.3 3 1 0 3 N 11.13 1.87 6.81 6.8 2 22 .69 5 1 0 335.0228 NEUTRAL C15H11Cl2N3O2 ClC1C(N(NC(=O)c2ccncc2)C1=O)c3ccccc3Cl 1491040 CHEMBL2282055 0 340.83 4.34 72 3 1 0 2 N 3.58 3.58 3 23 .43 3 0 0 340.0437 NEUTRAL C18H13ClN2OS Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4ccccc4 1491041 CHEMBL2282056 0 354.85 4.83 72 3 1 0 2 N .35 3.6 3.6 3 24 .41 3 0 0 354.0594 NEUTRAL C19H15ClN2OS Cc1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3S 1491042 CHEMBL2282057 0 354.85 4.83 72 3 1 0 2 N 10.24 7.14 2.74 2.55 3 24 .41 3 0 0 354.0594 NEUTRAL C19H15ClN2OS Cc1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S 1491043 CHEMBL2282058 0 354.85 4.83 72 3 1 0 2 N 4.79 4.21 4.2 3 24 .41 3 0 0 354.0594 NEUTRAL C19H15ClN2OS Cc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S 1491044 CHEMBL2282059 0 385.82 4.23 117.82 5 1 0 3 N 4.36 4.02 4.02 3 26 .24 6 0 0 385.0288 NEUTRAL C18H12ClN3O3S [O-][N+](=O)c1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3S 1491045 CHEMBL2282060 0 385.82 4.23 117.82 5 1 0 3 N .72 4.9 4.9 3 26 .24 6 0 0 385.0288 NEUTRAL C18H12ClN3O3S [O-][N+](=O)c1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S 1491046 CHEMBL2282061 0 385.82 4.23 117.82 5 1 0 3 N 4.13 .08 4.3 1.13 3 26 .24 6 0 0 385.0288 ACID C18H12ClN3O3S [O-][N+](=O)c1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S 1491047 CHEMBL2282062 0 375.27 5 72 3 1 1 2 N 3.13 4.24 .59 3 24 .39 3 0 1 374.0047 ACID C18H12Cl2N2OS Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4ccccc4Cl 1491048 CHEMBL2282063 0 375.27 5 72 3 1 1 2 N 3.18 4.6 .96 3 24 .39 3 0 1 374.0047 ACID C18H12Cl2N2OS Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4cccc(Cl)c4 1491049 CHEMBL2282064 0 375.27 5 72 3 1 1 2 N 5.07 5.07 3 24 .39 3 0 1 374.0047 NEUTRAL C18H12Cl2N2OS Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4ccc(Cl)cc4 1491050 CHEMBL2282065 0 358.82 4.55 72 3 1 0 2 N .02 5.54 5.54 3 24 .42 3 0 0 358.0343 NEUTRAL C18H12ClFN2OS Fc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S 1491051 CHEMBL2282066 0 361.87 3.48 113.13 4 1 0 2 N 9.16 2.86 3.63 3.62 3 23 .43 4 0 0 361.011 NEUTRAL C16H12ClN3OS2 Cc1cnc(s1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S 1491064 CHEMBL2282079 0 343.21 4.32 33.2 2 0 0 2 N 3.39 -3.01 -2.41 3 23 .4 3 0 0 342.0327 ACID C18H12Cl2N2O ClC1C(N(C1=O)c2ccccc2)c3cc4ccccc4nc3Cl 1491065 CHEMBL2282080 0 357.23 4.8 33.2 2 0 0 2 N 3.17 .28 -2.21 3 24 .38 3 0 0 356.0483 ACID C19H14Cl2N2O Cc1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl 1491066 CHEMBL2282081 0 357.23 4.8 33.2 2 0 0 2 N 13.19 8.09 -2.32 -3.13 3 24 .38 3 0 0 356.0483 NEUTRAL C19H14Cl2N2O Cc1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl 1491067 CHEMBL2282082 0 357.23 4.8 33.2 2 0 0 2 N 12.21 8.08 -1.16 -1.94 3 24 .38 3 0 0 356.0483 NEUTRAL C19H14Cl2N2O Cc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl 1491068 CHEMBL2282083 0 388.2 4.21 79.02 4 0 0 3 N 12.15 9.52 -2.39 -4.15 3 26 .22 6 0 0 387.0177 BASE C18H11Cl2N3O3 [O-][N+](=O)c1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl 1491069 CHEMBL2282084 0 388.2 4.21 79.02 4 0 0 3 N 12.63 .23 1.98 1.98 3 26 .22 6 0 0 387.0177 NEUTRAL C18H11Cl2N3O3 [O-][N+](=O)c1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl 1491070 CHEMBL2282085 0 388.2 4.21 79.02 4 0 0 3 N 12.57 7.5 2.06 1.61 3 26 .22 6 0 0 387.0177 NEUTRAL C18H11Cl2N3O3 [O-][N+](=O)c1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl 1491071 CHEMBL2282086 0 377.65 4.98 33.2 2 0 0 2 N 12.57 7.8 2.57 1.91 3 24 .36 3 0 0 375.9937 NEUTRAL C18H11Cl3N2O ClC1C(N(C1=O)c2ccccc2Cl)c3cc4ccccc4nc3Cl 1491072 CHEMBL2282087 0 377.65 4.98 33.2 2 0 0 2 N 12.59 2.77 2.77 3 24 .36 3 0 0 375.9937 NEUTRAL C18H11Cl3N2O ClC1C(N(C1=O)c2cccc(Cl)c2)c3cc4ccccc4nc3Cl 1491073 CHEMBL2282088 0 377.65 4.98 33.2 2 0 0 2 N 12.43 2.24 2.24 3 24 .36 3 0 0 375.9937 NEUTRAL C18H11Cl3N2O ClC1C(N(C1=O)c2ccc(Cl)cc2)c3cc4ccccc4nc3Cl 1491074 CHEMBL2282089 0 361.2 4.52 33.2 2 0 0 2 N 12.24 1.68 1.68 3 24 .38 3 0 0 360.0232 NEUTRAL C18H11Cl2FN2O Fc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl 1491075 CHEMBL2282090 0 364.25 3.46 74.33 3 0 0 2 N 5.04 6.93 6.93 3 23 .4 4 0 0 363 NEUTRAL C16H11Cl2N3OS Cc1cnc(s1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl 1491113 CHEMBL2282127 0 404.46 2.76 75.71 4 1 0 7 N 10.2 1.97 1.97 2 30 .44 6 1 0 404.1736 NEUTRAL C24H24N2O4 CCOC(=O)C1C(CC2C(NC(=O)\C=C\c3ccccc3)C(=O)N12)c4ccccc4 1491114 CHEMBL2282128 0 408.45 2.13 84.94 5 1 0 8 N 10.58 1.77 1.77 2 30 .53 7 1 0 408.1685 NEUTRAL C23H24N2O5 CCOC(=O)C1C(CC2C(NC(=O)COc3ccccc3)C(=O)N12)c4ccccc4 1491115 CHEMBL2282129 0 392.45 2.33 75.71 4 1 0 7 N 10.59 3.64 3.64 2 29 .58 6 1 0 392.1736 NEUTRAL C23H24N2O4 CCOC(=O)C1C(CC2C(NC(=O)Cc3ccccc3)C(=O)N12)c4ccccc4 1491116 CHEMBL2282130 0 378.42 2.29 75.71 4 1 0 6 N 9.55 -.17 -.17 2 28 .62 6 1 0 378.158 NEUTRAL C22H22N2O4 CCOC(=O)C1C(CC2C(NC(=O)c3ccccc3)C(=O)N12)c4ccccc4 1491117 CHEMBL2282131 0 494.58 4.9 75.71 4 1 0 11 N 11.84 5.31 5.31 3 37 .23 6 1 0 494.2206 NEUTRAL C31H30N2O4 CCOC(=O)C(Cc1ccccc1)N2C(\C=C\c3ccccc3)C(NC(=O)\C=C\c4ccccc4)C2=O 1491118 CHEMBL2282132 0 498.57 4.27 84.94 5 1 0 12 N 13.61 9 .13 -1.56 3 37 .3 7 1 0 498.2155 BASE C30H30N2O5 CCOC(=O)C(Cc1ccccc1)N2C(\C=C\c3ccccc3)C(NC(=O)COc4ccccc4)C2=O 1491119 CHEMBL2282133 0 482.57 4.47 75.7 4 1 0 11 N 4.36 3.8 .83 3 36 .32 6 1 0 482.2206 ACID C30H30N2O4 CCOC(=O)C(Cc1ccccc1)N2C(\C=C\c3ccccc3)C(NC(=O)Cc4ccccc4)C2=O 1491120 CHEMBL2282134 0 468.54 4.43 75.71 4 1 0 10 N 4.4 4.4 1.47 3 35 .35 6 1 0 468.2049 ACID C29H28N2O4 CCOC(=O)C(Cc1ccccc1)N2C(\C=C\c3ccccc3)C(NC(=O)c4ccccc4)C2=O 1491121 CHEMBL2282135 0 419.43 1.62 96.02 6 1 0 6 N 2.81 2.93 2.93 2 31 .43 8 1 0 419.1481 NEUTRAL C23H21N3O5 CCOC(=O)C1C(CC2C(NN3C(=O)c4ccccc4C3=O)C(=O)N12)c5ccccc5 1491122 CHEMBL2282136 0 437.45 1.18 116.25 7 2 0 9 N 4.87 4.87 2 32 .34 9 2 0 437.1587 C23H23N3O6 CCOC(=O)C(Cc1ccccc1)N2C(CO)C(NN3C(=O)c4ccccc4C3=O)C2=O 1491123 CHEMBL2282137 0 435.43 1.33 113.09 7 1 0 9 N 5.14 7.64 7.63 2 32 .27 9 1 0 435.143 NEUTRAL C23H21N3O6 CCOC(=O)C(Cc1ccccc1)N2C(C=O)C(NN3C(=O)c4ccccc4C3=O)C2=O 1491124 CHEMBL2282138 0 509.55 3.77 96.02 6 1 1 10 N 5.08 7.93 7.93 3 38 .25 8 1 0 509.1951 NEUTRAL C30H27N3O5 CCOC(=O)C(Cc1ccccc1)N2C(\C=C\c3ccccc3)C(NN4C(=O)c5ccccc5C4=O)C2=O 1491215 CHEMBL2282228 0 416.3 1.31 73.32 5 1 0 6 N 6.13 3.1 2.4 1.98 1 27 .56 7 1 0 415.1066 ACID C18H23Cl2N3O4 COc1ccc(cc1O)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl 1491216 CHEMBL2282229 0 386.27 1.32 64.09 4 1 0 5 N 5.52 1.93 .08 -1.02 1 25 .61 6 1 0 385.096 ACID C17H21Cl2N3O3 Oc1ccccc1C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl 1491217 CHEMBL2282230 0 386.27 1.32 64.09 4 1 0 5 N 7.56 1.7 -.36 -.38 1 25 .61 6 1 0 385.096 NEUTRAL C17H21Cl2N3O3 Oc1cccc(c1)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl 1491218 CHEMBL2282231 0 386.27 1.32 64.09 4 1 0 5 N 4.16 2.99 4.72 2.74 1 25 .61 6 1 0 385.096 ACID C17H21Cl2N3O3 Oc1ccc(cc1)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl 1491219 CHEMBL2282232 0 370.27 1.57 43.86 3 0 0 5 N 4.16 4.05 5.96 3.98 1 24 .58 5 0 0 369.1011 ACID C17H21Cl2N3O2 ClCC(=O)N1CCN(CCN2C(C(Cl)C2=O)c3ccccc3)CC1 1491220 CHEMBL2282233 0 416.3 1.31 73.32 5 1 0 6 N 2.84 2.5 2.5 1 27 .56 7 1 0 415.1066 NEUTRAL C18H23Cl2N3O4 COc1cc(ccc1O)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl 1491221 CHEMBL2282234 0 400.3 1.55 53.09 4 0 0 6 N 2.79 2.35 2.35 1 26 .54 6 0 0 399.1116 NEUTRAL C18H23Cl2N3O3 COc1ccc(cc1)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl 1491222 CHEMBL2282235 0 360.24 .86 57 3 0 0 5 N 2.95 2.36 2.36 1 23 .58 6 0 0 359.0803 NEUTRAL C15H19Cl2N3O3 ClCC(=O)N1CCN(CCN2C(C(Cl)C2=O)c3occc3)CC1 1496646 CHEMBL2289725 0 573.22 5.75 85.53 5 0 2 7 N .56 1.58 1.58 4 35 .16 7 0 1 570.9701 NEUTRAL C25H16BrCl2N3O4 ClC1C(N(C1=O)c2oc(COc3ccc(Cl)cc3C(=O)c4ccccc4)nn2)c5cccc(Br)c5 1496647 CHEMBL2289726 0 566.83 6.06 85.53 5 0 2 7 N 8.17 3.43 2.44 4 36 .15 7 0 1 565.0404 NEUTRAL C27H21BrClN3O4 Cc1ccc(cc1)C(=O)c2cc(C)ccc2OCc3oc(nn3)N4C(C(Cl)C4=O)c5cccc(Br)c5 1496648 CHEMBL2289727 0 587.25 6.23 85.53 5 0 2 7 N 8.65 .29 3.07 3.05 4 36 .15 7 0 1 584.9858 NEUTRAL C26H18BrCl2N3O4 Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5ccc(Cl)cc5 1496649 CHEMBL2289728 0 587.25 6.23 85.53 5 0 2 7 N 2.04 3.52 3.52 4 36 .15 7 0 1 584.9858 NEUTRAL C26H18BrCl2N3O4 Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5cccc(Cl)c5 1496650 CHEMBL2289729 0 617.67 5.83 85.53 5 0 2 7 N 3.84 4 35 .15 7 0 1 614.9196 NEUTRAL C25H16Br2ClN3O4 ClC1C(N(C1=O)c2oc(COc3cc(Br)ccc3C(=O)c4ccccc4)nn2)c5cccc(Br)c5 1496651 CHEMBL2289730 0 582.83 5.55 94.76 6 0 2 8 N 10.89 4.62 4.62 4 37 .15 8 0 1 581.0353 NEUTRAL C27H21BrClN3O5 COc1ccc(cc1)C(=O)c2cc(C)ccc2OCc3oc(nn3)N4C(C(Cl)C4=O)c5cccc(Br)c5 1496652 CHEMBL2289731 0 607.67 6.41 85.53 5 0 2 7 N 11.03 4.92 4.92 4 36 .14 7 0 1 604.9312 NEUTRAL C25H15BrCl3N3O4 ClC1C(N(C1=O)c2oc(COc3ccc(Cl)cc3C(=O)c4cccc(Cl)c4)nn2)c5cccc(Br)c5 1496653 CHEMBL2289732 0 587.25 6.23 85.53 5 0 2 7 N 11.08 5.18 5.18 4 36 .15 7 0 1 584.9858 NEUTRAL C26H18BrCl2N3O4 Cc1cc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(cc1Cl)C(=O)c5ccccc5 1496654 CHEMBL2289733 0 587.25 6.23 85.53 5 0 2 7 N 8.16 .71 1.64 1.57 4 36 .15 7 0 1 584.9858 NEUTRAL C26H18BrCl2N3O4 Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5ccccc5Cl 1496655 CHEMBL2289734 0 552.8 5.57 85.53 5 0 2 7 N 8.51 .73 .56 .52 4 35 .17 7 0 1 551.0247 NEUTRAL C26H19BrClN3O4 Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5ccccc5 1499716 CHEMBL2296140 0 435.5 -3.64 148.66 8 2 0 8 N 1.74 1.74 1 30 .4 11 2 1 435.1689 C18H25N7O4S CC1=NN(CNC2C3SC(C)(C)C(N3C2=O)C(=O)O)C(=O)N1CCCn4ccnc4 1501985 CHEMBL2298387 0 359.44 3.04 72.06 4 0 0 6 N 7.36 7.36 2 25 .74 5 0 0 359.1191 NEUTRAL C19H21NO4S CCCN1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C 1501986 CHEMBL2298388 0 359.44 2.9 72.06 4 0 0 5 N 5.51 5.51 2 25 .77 5 0 0 359.1191 NEUTRAL C19H21NO4S CC(C)N1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C 1501987 CHEMBL2298389 0 373.47 3.5 72.06 4 0 0 7 N 2.71 6.05 6.05 2 26 .7 5 0 0 373.1348 NEUTRAL C20H23NO4S CCCCN1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C 1501988 CHEMBL2298390 0 387.49 3.96 72.06 4 0 0 8 N 4.01 5.78 1.67 -1.54 2 27 .51 5 0 0 387.1504 ACID C21H25NO4S CCCCCN1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C 1501989 CHEMBL2298391 0 399.5 4.03 72.06 4 0 0 5 N 4 4.35 .43 -2.85 2 28 .71 5 0 0 399.1504 ACID C22H25NO4S CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2C4CCCCC4 1501990 CHEMBL2298392 0 393.46 3.75 72.06 4 0 0 5 N 12.44 4.58 4.58 3 28 .62 5 0 0 393.1035 NEUTRAL C22H19NO4S CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c4ccccc4 1501991 CHEMBL2298393 0 411.45 3.95 72.06 4 0 0 5 N 4.74 4.74 3 29 .6 5 0 0 411.0941 NEUTRAL C22H18FNO4S CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c4ccc(F)cc4 1501992 CHEMBL2298394 0 427.9 4.41 72.06 4 0 0 5 N 6.95 6.95 3 29 .57 5 0 0 427.0645 NEUTRAL C22H18ClNO4S CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c4ccc(Cl)cc4 1501993 CHEMBL2298395 0 407.48 4.23 72.06 4 0 0 5 N 7.04 7.04 3 29 .59 5 0 0 407.1191 NEUTRAL C23H21NO4S Cc1ccc(cc1)N2[C@@H]([C@H](Oc3ccccc3)C2=O)c4ccc(cc4)S(=O)(=O)C 1502124 CHEMBL2298524 0 423.48 3.73 81.29 5 0 0 6 N 4.38 2.52 2.52 3 30 .57 6 0 0 423.114 NEUTRAL C23H21NO5S COc1ccc(cc1)N2[C@@H]([C@H](Oc3ccccc3)C2=O)c4ccc(cc4)S(=O)(=O)C 1502466 CHEMBL2298863 0 496.94 3.76 107.05 4 2 0 4 N 3.4 3.4 3 34 .42 7 2 0 496.0772 NEUTRAL C24H18ClFN4O3S Fc1cccc(c1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35 1502467 CHEMBL2298864 0 513.4 4.22 107.05 4 2 1 4 N 1.68 1.68 3 34 .4 7 2 0 512.0477 NEUTRAL C24H18Cl2N4O3S ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5cccc(Cl)c5 1502468 CHEMBL2298865 0 494.95 3.31 127.28 5 3 0 4 N 2.31 2.31 3 34 .38 8 3 0 494.0816 NEUTRAL C24H19ClN4O4S Oc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35 1502469 CHEMBL2298866 0 513.4 4.22 107.05 4 2 1 4 N .76 3.87 3 34 .4 7 2 0 512.0477 NEUTRAL C24H18Cl2N4O3S ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5ccc(Cl)cc5 1502470 CHEMBL2298867 0 513.4 4.22 107.05 4 2 1 4 N .81 4.51 3 34 .4 7 2 0 512.0477 NEUTRAL C24H18Cl2N4O3S ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5ccccc5Cl 1502471 CHEMBL2298868 0 524.98 3.29 136.51 6 3 1 5 N 11.74 3.76 3.76 3 36 .35 9 3 0 524.0921 NEUTRAL C25H21ClN4O5S COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35 1502472 CHEMBL2298869 0 523.95 3.45 152.87 6 2 1 5 N 9.6 3.28 1.49 3 36 .23 10 2 0 523.0717 BASE C24H18ClN5O5S [O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35 1502473 CHEMBL2298870 0 508.98 3.53 116.28 5 2 1 5 N 5.67 4.16 4.15 3 35 .4 8 2 0 508.0972 NEUTRAL C25H21ClN4O4S COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35 1502474 CHEMBL2298871 0 522.02 3.71 110.29 5 2 1 5 N 5.65 4.67 4.66 3 36 .39 8 2 0 521.1288 NEUTRAL C26H24ClN5O3S CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35 1502475 CHEMBL2298872 0 478.95 3.55 107.05 4 2 0 4 N 12.73 2.7 4.69 4.69 3 33 .44 7 2 0 478.0866 NEUTRAL C24H19ClN4O3S ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5ccccc5 1502476 CHEMBL2298873 0 504.99 4.02 107.05 4 2 1 5 N 12.74 2.72 3.14 3.14 3 35 .4 7 2 0 504.1023 NEUTRAL C26H21ClN4O3S ClC1C(\C=C\c2ccccc2)N(NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35)C1=O 1502889 CHEMBL2299282 0 453.96 2.59 132.19 4 2 0 5 N 2.01 2.59 2.59 2 29 .53 7 2 0 453.0584 NEUTRAL C19H20ClN3O4S2 CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccccc4 1502890 CHEMBL2299283 0 488.41 3.26 132.19 4 2 0 5 N 3.6 3.19 -.5 2 30 .49 7 2 0 487.0194 ACID C19H19Cl2N3O4S2 CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccccc4Cl 1502891 CHEMBL2299284 0 498.96 2.49 178.02 6 2 0 6 N 10.59 4.27 5.04 5.04 2 32 .27 10 2 0 498.0435 NEUTRAL C19H19ClN4O6S2 CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4cccc(c4)[N+](=O)[O-] 1502892 CHEMBL2299285 0 483.99 2.58 141.42 5 2 0 6 N 5.91 5.91 2 31 .48 8 2 0 483.0689 NEUTRAL C20H22ClN3O5S2 COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3c4CCCCc4sc3NS(=O)(=O)C 1502893 CHEMBL2299286 0 488.41 3.26 132.19 4 2 0 5 N 10.59 4.27 5.27 5.26 2 30 .49 7 2 0 487.0194 NEUTRAL C19H19Cl2N3O4S2 CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccc(Cl)cc4 1502894 CHEMBL2299287 0 514.01 2.56 150.65 6 2 1 7 N 10.59 4.27 3.8 3.8 2 33 .43 9 2 0 513.0795 NEUTRAL C21H24ClN3O6S2 COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3c4CCCCc4sc3NS(=O)(=O)C 1502895 CHEMBL2299288 0 498.96 2.49 178.02 6 2 0 6 N 10.59 4.27 4.31 4.31 2 32 .27 10 2 0 498.0435 NEUTRAL C19H19ClN4O6S2 CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccc(cc4)[N+](=O)[O-] 1502896 CHEMBL2299289 0 493 2.89 147.98 4 3 0 5 N 10.59 4.27 4.82 4.82 3 32 .37 8 3 0 492.0693 NEUTRAL C21H21ClN4O4S2 CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4c[nH]c5ccccc45 1502897 CHEMBL2299290 0 521.99 2.11 158.49 6 2 1 5 N 1.64 4.26 4.26 2 34 .45 9 2 0 521.0482 NEUTRAL C22H20ClN3O6S2 CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)C4=COc5ccccc5C4=O 1502898 CHEMBL2299291 0 539.45 3.65 145.08 5 2 1 5 N 1.72 3.96 3.96 3 34 .29 8 2 0 538.0303 NEUTRAL C22H20Cl2N4O4S2 CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4cc5ccccc5nc4Cl 1503084 CHEMBL2303613 Cefodizime | Cefodizime Sodium | HR-221 [As Sodium] | THR-221 [As Sodium] | S-771221B [As Sodium] 0 584.67 .68 304.47 13 4 2 10 N 8.66 5.17 4.19 2 37 .13 13 5 1 584.0276 BASE C20H20N6O7S4 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC(=O)O)s3)\c4csc(N)n4 1503485 CHEMBL2304034 Cefetecol | GR-69153X 0 535.51 .07 278.51 13 6 3 8 N 2.96 13.52 -2.88 -7.4 2 36 .11 14 7 2 535.0468 ZWITTERION C20H17N5O9S2 Nc1nc(cs1)\C(=N/O[C@H](C(=O)O)c2ccc(O)c(O)c2)\C(=O)N[C@H]3[C@H]4SCC=C(N4C3=O)C(=O)O 1503487 CHEMBL2304036 BAY-VK-4999 | Fuzlocillin 0 570.57 1.01 210.38 9 4 1 7 N 2.95 13.53 -2.42 -5.93 2 40 .28 14 4 1 570.1533 ZWITTERION C25H26N6O8S CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCN(\N=C/c4occc4)C3=O)c5ccc(O)cc5)C(=O)N2[C@H]1C(=O)O 1503491 CHEMBL2304040 Cefcanel Daloxate 0 661.73 1.4 268.18 14 2 2 13 N 4.37 6.56 3.61 2 44 .17 14 3 1 661.0971 ACID C27H27N5O9S3 C[C@@H](N)C(=O)O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)CSc4nnc(C)s4)c5ccccc5 1503517 CHEMBL2304066 0 429.47 .71 110.57 5 2 0 5 N 7.97 3.46 2.87 3 32 .46 7 3 0 429.1689 NEUTRAL C25H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4cccc(C[n+]5ccccc5N)c4c3 1503518 CHEMBL2304067 0 429.47 .58 110.57 5 2 0 5 N 11.55 1.18 1.18 3 32 .46 7 3 0 429.1689 NEUTRAL C25H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4cccc(C[n+]5ccc(N)cc5)c4c3 1503519 CHEMBL2304068 0 429.47 .58 110.57 5 2 0 5 N 5.55 -.59 -.59 3 32 .46 7 3 0 429.1689 NEUTRAL C25H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4ccc(C[n+]5ccc(N)cc5)cc4c3 1503520 CHEMBL2304069 0 429.47 .71 110.57 5 2 0 5 N 8.2 1.78 .83 3 32 .46 7 3 0 429.1689 NEUTRAL C25H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4cc(C[n+]5ccccc5N)ccc4c3 1503521 CHEMBL2304070 0 429.47 .58 110.57 5 2 0 5 N 5.08 .98 4.1 2.27 3 32 .46 7 3 0 429.1689 ACID C25H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4cc(C[n+]5cccc(N)c5)ccc4c3 1503522 CHEMBL2304071 0 429.47 .58 110.57 5 2 0 5 N 4.16 .8 4.46 2.48 3 32 .46 7 3 0 429.1689 ACID C25H23N3O4 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4cc(C[n+]5ccc(N)cc5)ccc4c3 1513002 CHEMBL2313940 0 347.36 2.01 82.14 6 0 0 10 N 9.16 1.76 1.75 1 25 .37 7 0 0 347.1369 NEUTRAL C18H21NO6 C[C@@H](OC(=O)COCc1ccccc1)[C@@H]2CN(C(=O)OCC=C)C2=O 1513003 CHEMBL2313941 0 346.38 1.36 84.94 5 1 0 9 N 9.16 9.52 .74 -1.11 1 25 .42 7 1 0 346.1529 BASE C18H22N2O5 C[C@@H](OC(=O)COCc1ccccc1)[C@@H]2CN(C(=O)NCC=C)C2=O 1513004 CHEMBL2313942 0 362.44 2.45 99.96 5 1 0 11 N 8.55 5.61 5.57 1 25 .28 6 1 0 362.13 NEUTRAL C18H22N2O4S C[C@@H](OC(=O)COCc1ccccc1)[C@@H]2CN(C(=S)NCC=C)C2=O 1513005 CHEMBL2313943 0 344.4 2.52 75.7 4 1 0 9 N 12.41 3.83 3.15 3.15 1 25 .55 6 1 0 344.1736 NEUTRAL C19H24N2O4 C[C@@H](OC(=O)NCCc1ccccc1)[C@@H]2CN(C(=O)CCC=C)C2=O 1513006 CHEMBL2313944 0 346.38 2.59 84.94 5 1 0 9 N 4.35 1.98 -1 1 25 .55 7 1 0 346.1529 ACID C18H22N2O5 C[C@@H](OC(=O)NCCc1ccccc1)[C@@H]2CN(C(=O)OCC=C)C2=O 1513007 CHEMBL2313945 0 345.39 1.94 87.74 4 2 0 8 N 11.72 4.3 7.67 7.67 1 25 .56 7 2 0 345.1689 NEUTRAL C18H23N3O4 C[C@@H](OC(=O)NCCc1ccccc1)[C@@H]2CN(C(=O)NCC=C)C2=O 1513008 CHEMBL2313946 0 361.46 3.03 102.76 4 2 0 10 N 11.72 4.3 7.39 7.39 1 25 .38 6 2 0 361.146 NEUTRAL C18H23N3O3S C[C@@H](OC(=O)NCCc1ccccc1)[C@@H]2CN(C(=S)NCC=C)C2=O 1513009 CHEMBL2313947 0 344.4 2.08 76.56 5 0 0 10 N 9.59 4.3 5.57 5.57 1 25 .37 6 0 0 344.1736 NEUTRAL C19H24N2O4 C[C@@H](OC(=O)CCCc1ccncc1)[C@@H]2CN(C(=O)CCC=C)C2=O 1513010 CHEMBL2313948 0 345.39 3.3 72.91 5 0 0 10 N 11.65 5.19 2 2 1 25 .37 6 0 0 345.1576 NEUTRAL C19H23NO5 C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)OCC=C)C2=O 1513011 CHEMBL2313949 0 344.4 2.65 75.71 4 1 0 9 N 2.03 1.33 4.83 .68 1 25 .42 6 1 0 344.1736 ACID C19H24N2O4 C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)NCC=C)C2=O 1513012 CHEMBL2313950 0 360.47 3.74 90.73 4 1 0 11 N 9.59 3.43 5.43 5.43 1 25 .28 5 1 0 360.1508 NEUTRAL C19H24N2O3S C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=S)NCC=C)C2=O 1513013 CHEMBL2313951 0 363.47 4.11 88.98 5 0 0 10 N 5.09 7.9 7.9 1 25 .46 5 0 0 363.1504 NEUTRAL C19H25NO4S CCCSC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O 1513014 CHEMBL2313952 0 345.39 1.94 72.91 5 0 0 10 N 4.04 5.48 5.48 1 25 .37 6 0 0 345.1576 NEUTRAL C19H23NO5 C[C@@H](OC(=O)COCc1ccccc1)[C@@H]2CN(C(=O)CCC=C)C2=O 1513051 CHEMBL2313989 0 219.26 -.11 92.14 5 1 0 4 N 3.89 1.03 1.02 0 14 .4 5 1 0 219.0565 NEUTRAL C8H13NO4S CSN1[C@H](OC(=O)C)[C@@H]([C@@H](C)O)C1=O 1513052 CHEMBL2313990 0 175.21 .14 71.91 4 0 0 3 N .77 3 3 0 11 .35 4 0 0 175.0303 NEUTRAL C6H9NO3S CSN1[C@H](CC1=O)OC(=O)C 1513053 CHEMBL2313991 0 235.32 .45 108.21 5 1 0 4 N 3.26 2.48 2.48 0 14 .56 4 1 0 235.0337 NEUTRAL C8H13NO3S2 CSN1[C@H](SC(=O)C)[C@@H]([C@@H](C)O)C1=O 1513054 CHEMBL2313992 0 191.27 .7 87.98 4 0 0 3 N 4.74 4.74 0 11 .49 3 0 0 191.0075 NEUTRAL C6H9NO2S2 CSN1C(CC1=O)SC(=O)C 1513055 CHEMBL2313993 0 117.17 .1 45.61 2 0 0 1 Y 10.36 1.23 2.16 2.16 0 7 .36 2 0 0 117.0248 NEUTRAL C4H7NOS CSN1CCC1=O 1513056 CHEMBL2313994 0 457.49 2.09 135.13 10 0 0 13 N 4.55 4.55 1 31 .14 10 0 0 457.1407 NEUTRAL C20H27NO9S CCOCOc1c(OC)cc(cc1OC)C(=O)O[C@H](C)[C@@H]2[C@@H](OC(=O)C)N(SC)C2=O 1513057 CHEMBL2313995 0 399.42 1.66 136.9 9 1 0 9 N 10.95 4.85 4.85 1 27 .37 9 1 0 399.0988 NEUTRAL C17H21NO8S COc1cc(cc(OC)c1O)C(=O)O[C@H](C)[C@@H]2[C@@H](OC(=O)C)N(SC)C2=O 1513058 CHEMBL2313996 0 355.36 1.45 138.67 8 2 0 7 N 8.11 5.35 5.29 1 24 .32 8 2 0 355.0726 NEUTRAL C15H17NO7S CSN1[C@H](OC(=O)C)[C@@H]([C@@H](C)OC(=O)c2ccc(O)c(O)c2)C1=O 1513059 CHEMBL2313997 0 381.4 1.92 138.67 8 2 0 8 N 11.52 1.06 1.06 1 26 .23 8 2 0 381.0882 NEUTRAL C17H19NO7S CSN1[C@H](OC(=O)C)[C@@H]([C@@H](C)OC(=O)\C=C\c2ccc(O)c(O)c2)C1=O 1515137 CHEMBL2316054 0 683.77 4.48 220.95 9 3 1 9 N .3 4.48 4.48 4 47 .07 10 3 0 683.0855 NEUTRAL C34H25N3O7S3 OC(=O)C1=C(CSc2ccc(NC(=O)C3=Cc4c(OC3=O)ccc5ccccc45)cc2)CS[C@@H]6[C@H](NC(=O)Cc7cccs7)C(=O)N16 1515138 CHEMBL2316055 0 633.71 3.57 220.95 9 3 1 9 N 11.23 1.69 1.89 1.89 3 43 .1 10 3 0 633.0698 NEUTRAL C30H23N3O7S3 OC(=O)C1=C(CSc2ccc(NC(=O)C3=Cc4ccccc4OC3=O)cc2)CS[C@@H]5[C@H](NC(=O)Cc6cccs6)C(=O)N15 1522650 CHEMBL2333015 0 521.56 1.89 132.58 8 3 1 10 N 10.78 7.62 7.62 3 38 .35 10 4 0 521.2162 NEUTRAL C28H31N3O7 COc1ccc(cc1NC(=O)[C@@H](N)CO)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1522651 CHEMBL2333016 0 597.66 4.09 132.58 8 3 1 11 N 10.33 2.05 3.76 3.76 4 44 .22 10 4 0 597.2475 NEUTRAL C34H35N3O7 COc1ccc(cc1NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]3[C@@H](C(=O)N3c4cc(OC)c(OC)c(OC)c4)c5ccccc5 1522652 CHEMBL2333017 0 434.48 3.39 83.25 6 1 0 7 N 10.89 2.08 3.4 3.4 3 32 .45 7 2 0 434.1842 NEUTRAL C25H26N2O5 COc1ccc(cc1N)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1522653 CHEMBL2333018 0 435.47 3.89 77.46 6 1 0 7 N 10.44 1.76 4.7 4.7 3 32 .57 7 1 0 435.1682 NEUTRAL C25H25NO6 COc1ccc(cc1O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1522654 CHEMBL2333019 0 515.45 3.64 133.8 9 2 1 9 N 10.24 1.97 2.66 2.66 3 36 .32 10 2 0 515.1345 NEUTRAL C25H26NO9P COc1ccc(cc1OP(=O)(O)O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1522655 CHEMBL2333020 0 441.5 3.84 105.7 6 1 0 7 N 13.05 7.6 2.19 2.08 3 31 .56 7 1 0 441.1246 NEUTRAL C23H23NO6S COc1ccc(cc1O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4 1522656 CHEMBL2333021 0 521.48 3.59 162.04 9 2 1 9 N 13.29 8.07 2.54 2.13 3 35 .32 10 2 0 521.0909 NEUTRAL C23H24NO9PS COc1ccc(cc1OP(=O)(O)O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4 1523126 CHEMBL2333486 0 451.47 3.65 97.69 7 2 0 7 N 10.77 3.14 3.14 3 33 .53 8 2 0 451.1631 NEUTRAL C25H25NO7 COc1ccc(cc1O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4 1523127 CHEMBL2333487 0 531.45 3.39 154.03 10 3 1 9 N 9.91 2.29 2.29 3 37 .28 11 3 1 531.1294 NEUTRAL C25H26NO10P COc1ccc(cc1OP(=O)(O)O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4 1523128 CHEMBL2333488 0 491.54 2.29 112.35 7 2 0 9 N 7.72 3.7 3.52 3 36 .44 9 3 0 491.2056 NEUTRAL C27H29N3O6 COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)CN)cc4 1523129 CHEMBL2333489 0 505.56 2.77 112.35 7 2 1 9 N 8.27 2.23 2.17 3 37 .43 9 3 0 505.2213 NEUTRAL C28H31N3O6 COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)[C@H](C)N)cc4 1523130 CHEMBL2333490 0 562.66 2.7 138.37 8 3 1 13 N 10.73 .25 .24 3 41 .21 10 5 0 562.2791 NEUTRAL C31H38N4O6 COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)[C@@H](N)CCCCN)cc4 1523131 CHEMBL2333491 0 581.66 4.33 112.35 7 2 1 11 N 9.6 8.26 8.26 4 43 .25 9 3 0 581.2526 NEUTRAL C34H35N3O6 COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)[C@@H](N)Cc5ccccc5)cc4 1523132 CHEMBL2333492 0 533.62 3.62 112.35 7 2 1 10 N 9.6 7.94 7.94 3 39 .38 9 3 0 533.2526 NEUTRAL C30H35N3O6 COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)[C@@H](N)C(C)C)cc4 1523133 CHEMBL2333493 0 521.56 1.89 132.58 8 3 1 10 N 9.39 3.09 .72 3 38 .35 10 4 0 521.2162 BASE C28H31N3O7 COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)[C@@H](N)CO)cc4 1523134 CHEMBL2333494 0 434.48 3.39 83.25 6 1 0 7 N 13.67 7.96 4.87 4.02 3 32 .45 7 2 0 434.1842 NEUTRAL C25H26N2O5 COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(N)cc4 1523135 CHEMBL2333495 0 491.54 2.29 112.35 7 2 0 9 N 9.2 9.2 3 36 .44 9 3 0 491.2056 NEUTRAL C27H29N3O6 COc1ccc(cc1NC(=O)CN)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1523136 CHEMBL2333496 0 505.56 2.77 112.35 7 2 1 9 N 8.68 2.54 4.3 4.27 3 37 .43 9 3 0 505.2213 NEUTRAL C28H31N3O6 COc1ccc(cc1NC(=O)[C@H](C)N)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1523137 CHEMBL2333497 0 581.66 4.33 112.35 7 2 1 11 N 10.02 2.81 2.81 4 43 .25 9 3 0 581.2526 NEUTRAL C34H35N3O6 COc1ccc(cc1NC(=O)[C@@H](N)Cc2ccccc2)[C@H]3[C@@H](C(=O)N3c4cc(OC)c(OC)c(OC)c4)c5ccccc5 1523138 CHEMBL2333498 0 533.62 3.62 112.35 7 2 1 10 N 13.29 8.18 3.91 3.43 3 39 .38 9 3 0 533.2526 NEUTRAL C30H35N3O6 COc1ccc(cc1NC(=O)[C@@H](N)C(C)C)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1523139 CHEMBL2333499 0 562.66 2.7 138.37 8 3 1 13 N 10.91 3.13 3.13 3 41 .21 10 5 0 562.2791 NEUTRAL C31H38N4O6 COc1ccc(cc1NC(=O)[C@@H](N)CCCCN)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1523140 CHEMBL2333500 0 547.64 4.07 112.35 7 2 1 11 N 7.65 2.15 1.91 3 40 .35 9 3 0 547.2682 NEUTRAL C31H37N3O6 CC[C@H](C)[C@H](N)C(=O)Nc1cc(ccc1OC)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 1523172 CHEMBL2333532 0 308.4 1.5 66.07 3 0 0 3 N -1.27 -1.25 -3.43 1 21 .8 5 0 0 308.1195 ACID C15H20N2O3S CC1CCCCN1S(=O)(=O)c2ccc(cc2)N3CCC3=O 1527019 CHEMBL2337340 0 681.69 3.62 219.01 11 3 2 8 N 11.38 1.78 5.45 5.45 3 48 .1 12 3 1 681.0876 NEUTRAL C34H23N3O9S2 OC(=O)C1=C(CSc2ccc(NC(=O)C3=Cc4ccccc4OC3=O)cc2)CS[C@@H]5[C@H](NC(=O)C6=Cc7ccccc7OC6=O)C(=O)N15 1530063 CHEMBL2348227 0 1049.52 1048.3945 C50H61ClN8O15 ON(CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c2cccc(O)c2O)C(=O)CCC(=O)N[C@H](C(=O)N[C@H]3[C@H]4CCC(=C(N4C3=O)C(=O)O)Cl)c5ccccc5 1533724 CHEMBL2356535 0 390.45 2.06 110.24 6 1 0 8 N 5.16 4.11 4.11 1 27 .54 7 1 0 390.1249 NEUTRAL C19H22N2O5S CCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12 1533995 CHEMBL2356806 0 278.3 -.38 62.99 3 0 0 4 N 3.95 3.95 1 20 .71 6 0 0 278.1267 NEUTRAL C14H18N2O4 O=C(CCN1C(CC1=O)c2occc2)N3CCOCC3 1539115 CHEMBL2361926 0 479.49 -1.09 244.35 12 3 1 7 N 12.47 1.79 4.92 4.92 2 32 .24 14 4 1 479.0794 NEUTRAL C16H17N9O5S2 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cn3nnc(C)n3)/c4csc(N)n4 1539255 CHEMBL2362066 0 438.5 3.5 110.24 6 1 0 8 N .98 .98 2 31 .5 7 1 0 438.1249 NEUTRAL C23H22N2O5S CC1=C(N2[C@H](SC1)[C@H](NC(=O)OCc3ccccc3)C2=O)C(=O)OCc4ccccc4 1543442 CHEMBL2368991 0 386.42 -4.06 164.69 9 3 0 7 N 13.73 8.66 .15 -1.13 0 26 .29 9 4 0 386.1148 BASE C16H22N2O7S COC(=O)[C@H]1O[C@H](CN)[C@H]1SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O 1546320 CHEMBL2371869 0 447.48 .69 131.1 7 2 0 13 N 4.11 4.11 1 32 .34 10 2 0 447.2006 NEUTRAL C22H29N3O7 CCC[C@H](N1C(CC1=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)C(=O)NCC(=O)OC 1546321 CHEMBL2371870 0 318.37 1.36 75.71 4 1 0 8 N 6.69 4.93 4.86 1 23 .58 6 1 0 318.158 NEUTRAL C17H22N2O4 CCC[C@H](N1[C@@H](CC1=O)c2ccccc2)C(=O)NCC(=O)OC 1546322 CHEMBL2371871 0 290.31 .46 75.71 4 1 0 6 N 11.72 7.33 7.33 1 21 .61 6 1 0 290.1267 NEUTRAL C15H18N2O4 COC(=O)CNC(=O)[C@@H](N1C[C@H](C)C1=O)c2ccccc2 1546323 CHEMBL2371872 0 495.52 1.26 131.1 7 2 0 13 N 3.51 10.43 1.04 -1.47 2 36 .32 10 2 0 495.2006 ZWITTERION C26H29N3O7 COC(=O)CNC(=O)[C@H](Cc1ccccc1)N2[C@@H](CC2=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)OC 1546324 CHEMBL2371873 0 276.29 0 75.71 4 1 0 6 N 2.21 9.2 .42 -2.67 1 20 .59 6 1 0 276.111 ZWITTERION C14H16N2O4 COC(=O)CNC(=O)[C@@H](N1CCC1=O)c2ccccc2 1547654 CHEMBL2373203 0 399.42 -4.84 175.77 9 3 0 7 N 7.52 5.32 5.06 0 27 .28 10 4 0 399.11 NEUTRAL C16H21N3O7S C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@@H](C[C@H]3C(=O)N)OC(=O)C 1547923 CHEMBL2373472 0 476.63 4.76 110.24 6 1 0 14 N 2.62 2.62 1 33 .24 7 1 0 476.2345 NEUTRAL C25H36N2O5S CCCCCCCCCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)COc3ccccc3)C2=O 1548166 CHEMBL2373715 0 454.54 3.22 110.24 6 1 0 8 N 3.36 10.42 2.5 -.01 2 32 .48 7 1 0 454.1562 ZWITTERION C24H26N2O5S CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)OCc4ccccc4 1548169 CHEMBL2373718 0 460.59 3.82 110.24 6 1 0 8 N 3.24 -.63 -6.38 1 32 .47 7 1 0 460.2032 ACID C24H32N2O5S CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)OCC4CCCCC4 1548171 CHEMBL2373720 0 378.44 1.63 110.24 6 1 0 6 N 8.87 3.02 3.01 1 26 .6 7 1 0 378.1249 NEUTRAL C18H22N2O5S COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)C(C)Oc3ccccc3)C2=O 1548474 CHEMBL2374023 0 350.39 -2.25 127.67 6 1 0 4 N 3.34 3.34 1 24 .48 8 1 0 350.1049 NEUTRAL C15H18N4O4S C[C@@H](O)[C@@H]1[C@H]2[C@H](C)C(=C(N2C1=O)C(=O)[O-])SC3C[n+]4cncn4C3 1548565 CHEMBL2374114 0 412.44 1.53 105.17 6 2 0 8 N 13.22 10.11 4.02 1.46 2 30 .5 8 2 0 412.1634 BASE C22H24N2O6 COC(=O)[C@H](N1[C@H]([C@@H](C)O)[C@H](NC(=O)c2ccccc2)C1=O)c3ccc(OC)cc3 1548926 CHEMBL2374475 0 491.56 2.92 123.13 7 1 0 8 N 10.52 3.3 3.3 3 35 .38 8 1 0 491.1515 NEUTRAL C26H25N3O5S CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc4cccc5cccnc45 1548934 CHEMBL2374483 0 532.59 4.71 76.14 5 0 1 10 N 4.49 .2 -2.68 4 40 .22 7 0 0 532.1998 ACID C33H28N2O5 O=C1[C@@H](CN1[C@H](COCc2ccccc2)c3ccc(OCc4ccccc4)cc3)N5C(=O)c6ccccc6C5=O 1549155 CHEMBL2374704 0 331.39 .54 117.8 4 2 0 4 N 3.66 3.66 1 23 .78 6 3 0 331.0991 C16H17N3O3S CC1=C(N2[C@@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)N 1549335 CHEMBL2374884 0 317.77 3.22 38.77 3 0 0 4 N 2.98 7.77 3.02 2 22 .64 4 0 0 317.0819 ACID C17H16ClNO3 COc1ccc(cc1)[C@H]2[C@@H](Cl)C(=O)N2c3ccc(OC)cc3 1549370 CHEMBL2374919 0 306.36 1.82 67.87 4 1 0 6 N 2.51 2.51 1 22 .81 6 1 0 306.158 NEUTRAL C16H22N2O4 CO[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2 1549593 CHEMBL2375142 Cefsumide 0 440.49 -3.34 192.58 8 4 0 6 N 5.04 2.37 2.37 1 29 .33 10 5 0 440.0824 NEUTRAL C17H20N4O6S2 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3cccc(NS(=O)(=O)C)c3)C2=O)C(=O)O 1557349 CHEMBL2375521 0 523.97 4.41 88.4 5 0 1 7 N 8.94 2.45 2.51 2.5 4 38 .26 8 0 0 523.1411 NEUTRAL C29H22ClN5O3 Clc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(Cc6ccccc6)C4=O)C(=O)C(=O)c2c1 1557350 CHEMBL2375522 0 493.49 3.94 88.4 5 0 0 6 N 11.59 5.01 7.07 7.07 4 37 .3 8 0 0 493.155 NEUTRAL C28H20FN5O3 Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4 1557351 CHEMBL2375523 0 511.48 4.14 88.4 5 0 1 6 N 13.07 5.51 5.51 4 38 .29 8 0 0 511.1456 NEUTRAL C28H19F2N5O3 Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(F)ccc56)nn4 1557352 CHEMBL2375524 0 527.93 4.6 88.4 5 0 1 6 N 13.07 7.96 7.96 4 38 .27 8 0 0 527.116 NEUTRAL C28H19ClFN5O3 Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(Cl)ccc56)nn4 1557353 CHEMBL2375525 0 572.38 4.69 88.4 5 0 1 6 N 4.98 4.98 4 38 .25 8 0 0 571.0655 NEUTRAL C28H19BrFN5O3 Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(Br)ccc56)nn4 1557354 CHEMBL2375526 0 475.5 3.73 88.4 5 0 0 6 N 11.96 1.34 1.34 4 36 .31 8 0 0 475.1644 NEUTRAL C28H21N5O3 O=C1[C@H]([C@@H](\C=C\c2ccccc2)N1c3ccccc3)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4 1557355 CHEMBL2375527 0 493.49 3.94 88.4 5 0 0 6 N 8.78 2.84 2.82 4 37 .3 8 0 0 493.155 NEUTRAL C28H20FN5O3 Fc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C4=O)c6ccccc6)C(=O)C(=O)c2c1 1557356 CHEMBL2375528 0 509.94 4.4 88.4 5 0 1 6 N 8.71 9.28 3.81 2 4 37 .28 8 0 0 509.1255 BASE C28H20ClN5O3 Clc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C4=O)c6ccccc6)C(=O)C(=O)c2c1 1557357 CHEMBL2375529 0 554.39 4.48 88.4 5 0 1 6 N 8.78 2.26 2.24 4 37 .26 8 0 0 553.075 NEUTRAL C28H20BrN5O3 Brc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C4=O)c6ccccc6)C(=O)C(=O)c2c1 1557358 CHEMBL2375530 0 489.52 4.22 88.4 5 0 0 6 N 12.77 5.71 -1.77 -1.78 4 37 .3 8 0 0 489.1801 NEUTRAL C29H23N5O3 Cc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C4=O)c6ccccc6)C(=O)C(=O)c2c1 1557359 CHEMBL2375531 0 509.94 4.4 88.4 5 0 1 6 N 13.6 1.65 1.65 4 37 .28 8 0 0 509.1255 NEUTRAL C28H20ClN5O3 Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4 1557360 CHEMBL2375532 0 544.39 5.06 88.4 5 0 2 6 N 12.31 8.97 1.79 .2 4 38 .25 8 0 1 543.0865 BASE C28H19Cl2N5O3 Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(Cl)ccc56)nn4 1557361 CHEMBL2375533 0 489.52 4.22 88.4 5 0 0 6 N 11.57 5.01 6.1 6.1 4 37 .3 8 0 0 489.1801 NEUTRAL C29H23N5O3 Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4 1557362 CHEMBL2375534 0 507.52 4.43 88.4 5 0 1 6 N 11.59 5.01 7.07 7.07 4 38 .29 8 0 0 507.1707 NEUTRAL C29H22FN5O3 Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(F)ccc56)nn4 1557363 CHEMBL2375535 0 523.97 4.88 88.4 5 0 1 6 N 6.87 6.87 4 38 .27 8 0 0 523.1411 NEUTRAL C29H22ClN5O3 Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(Cl)ccc56)nn4 1557364 CHEMBL2375536 0 481.55 4.02 88.4 5 0 0 6 N 10.73 8.2 1.95 1.12 3 36 .39 8 0 0 481.2114 NEUTRAL C28H27N5O3 O=C1[C@H]([C@@H](\C=C\c2ccccc2)N1C3CCCCC3)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4 1557365 CHEMBL2375537 0 499.54 4.22 88.4 5 0 0 6 N 6.64 6.64 3 37 .37 8 0 0 499.202 NEUTRAL C28H26FN5O3 Fc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C6CCCCC6)C4=O)C(=O)C(=O)c2c1 1557366 CHEMBL2375538 0 515.99 4.68 88.4 5 0 1 6 N 8.71 9.44 4.32 2.36 3 37 .35 8 0 0 515.1724 BASE C28H26ClN5O3 Clc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C6CCCCC6)C4=O)C(=O)C(=O)c2c1 1557367 CHEMBL2375539 0 560.44 4.76 88.4 5 0 1 6 N 5.57 1.05 1.05 3 37 .32 8 0 0 559.1219 NEUTRAL C28H26BrN5O3 Brc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C6CCCCC6)C4=O)C(=O)C(=O)c2c1 1557368 CHEMBL2375540 0 495.57 4.5 88.4 5 0 0 6 N 9.47 3.82 3.82 3 37 .37 8 0 0 495.227 NEUTRAL C29H29N5O3 Cc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C6CCCCC6)C4=O)C(=O)C(=O)c2c1 1557434 CHEMBL2375605 0 489.52 3.74 88.4 5 0 0 7 N 9.83 13.39 .04 -3.24 4 37 .29 8 0 0 489.1801 BASE C29H23N5O3 O=C1[C@H]([C@@H](\C=C\c2ccccc2)N1Cc3ccccc3)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4 1557435 CHEMBL2375606 0 507.52 3.95 88.4 5 0 1 7 N 5.6 5.6 4 38 .28 8 0 0 507.1707 NEUTRAL C29H22FN5O3 Fc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(Cc6ccccc6)C4=O)C(=O)C(=O)c2c1 1617771 CHEMBL3114799 0 349.4 .3 127.03 5 2 0 5 N 5.11 .99 6.34 4.52 1 24 .74 7 3 0 349.1096 ACID C16H19N3O4S CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)N 1625118 CHEMBL3133028 0 556.68 2.75 160.81 8 2 1 12 N 5.52 1.76 1.76 2 39 .3 11 2 1 556.2468 NEUTRAL C27H36N6O5S COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c2cn(C[C@@H]3N4[C@@H](CC4=O)SC3(C)C)nn2 1626993 CHEMBL3137659 0 499.42 4.16 81.85 6 0 0 7 N 11.28 1.68 1.67 4 36 .28 8 0 0 499.1268 NEUTRAL C24H17F4N5O3 FC(F)Oc1ccc(cc1)c2nnc3cncc(O[C@@H]4[C@@H](N(C5CC5)C4=O)c6ccc(F)c(F)c6)n23 1626995 CHEMBL3137661 0 499.42 4.16 81.85 6 0 0 7 N 1.91 9.01 2.4 1.36 4 36 .28 8 0 0 499.1268 ZWITTERION C24H17F4N5O3 FC(F)Oc1ccc(cc1)c2nnc3cnc(O[C@H]4[C@H](N(C5CC5)C4=O)c6ccc(F)c(F)c6)cn23 1627007 CHEMBL3137674 0 C33H38N10O13S3 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O.CC6(C)[C@@H](N7[C@@H](CC7=O)S6(=O)=O)C(=O)O 1627008 CHEMBL3137675 0 695.83 2.2 275.83 15 2 2 16 N 8.43 6.19 5.08 2 46 .11 16 3 1 695.1978 NEUTRAL C27H37N9O7S3 CC(OC(=O)OC1CCCCC1)OC(=O)C2=C(CSc3nnnn3CCN(C)C)CS[C@@H]4[C@H](NC(=O)Cc5csc(N)n5)C(=O)N24 1627009 CHEMBL3137676 0 593.64 .5 259.64 14 2 2 12 N 8.43 1.49 .38 2 40 .11 16 3 1 593.1475 NEUTRAL C22H27N9O7S2 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)Cn3nnc(C)n3)\c4csc(N)n4 1627019 CHEMBL3137686 0 C25H32N4O7S C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C.OC(=O)CCNC(=O)c4ccccc4 1627025 CHEMBL3137692 0 360.34 -1 170.76 9 2 0 9 N 11.97 .41 -1.81 -1.81 0 24 .3 10 3 0 360.0627 NEUTRAL C13H16N2O8S C[C@H](O)[C@H]1C2SC(=C(N2C1=O)C(=O)OCOC(=O)C)COC(=O)N 1627029 CHEMBL3137696 0 C23H25N3O11S2 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O.OC\C=C\4/O[C@@H]5CC(=O)N5[C@H]4C(=O)O 1632652 CHEMBL3143361 0 333.36 -.13 126.43 7 1 0 5 N 2.31 8.09 1.83 -.87 0 22 .55 8 1 0 333.0882 ACID C13H19NO7S CC(C)(C)OC(=O)C[C@@]1(C)[C@@H](N2C(CC2=O)S1(=O)=O)C(=O)O 1632653 CHEMBL3143362 0 249.24 -1.56 120.36 6 2 0 2 N 10.3 4.64 5.56 5.56 0 16 .57 7 2 0 249.0307 NEUTRAL C8H11NO6S C[C@]1(CO)[C@@H](N2C(CC2=O)S1(=O)=O)C(=O)O 1632656 CHEMBL3143365 0 312.14 -.21 100.13 5 1 0 2 N 10.43 1.95 3.56 3.56 0 16 .56 6 1 0 310.9463 NEUTRAL C8H10BrNO5S C[C@]1(CBr)[C@@H](N2C(CC2=O)S1(=O)=O)C(=O)O 1632659 CHEMBL3143368 0 267.69 -.36 100.13 5 1 0 2 N .69 8.72 8.72 0 16 .54 6 1 0 266.9968 NEUTRAL C8H10ClNO5S C[C@]1(CCl)[C@@H](N2C(CC2=O)S1(=O)=O)C(=O)O 1632660 CHEMBL3143369 0 353.35 .51 126.43 7 1 0 5 N 11.7 4.95 4.95 1 24 .46 8 1 0 353.0569 NEUTRAL C15H15NO7S C[C@]1(CC(=O)Oc2ccccc2)[C@@H](N3C(CC3=O)S1(=O)=O)C(=O)O 1632661 CHEMBL3143370 0 383.37 .5 135.66 8 1 0 6 N 10.78 3.92 3.92 1 26 .43 9 1 0 383.0675 NEUTRAL C16H17NO8S COc1ccc(OC(=O)C[C@@]2(C)[C@@H](N3C(CC3=O)S2(=O)=O)C(=O)O)cc1 1632662 CHEMBL3143371 0 371.34 .72 126.43 7 1 0 5 N 10.78 4.33 4.33 1 25 .46 8 1 0 371.0475 NEUTRAL C15H14FNO7S C[C@]1(CC(=O)Oc2ccc(F)cc2)[C@@H](N3C(CC3=O)S1(=O)=O)C(=O)O 1632674 CHEMBL3143383 0 368.36 -.23 152.44 8 2 0 5 N .61 2.42 -2.21 -6.29 1 25 .31 9 3 0 368.0678 ACID C15H16N2O7S C[C@]1(CC(=O)Oc2ccc(N)cc2)[C@@H](N3C(CC3=O)S1(=O)=O)C(=O)O 1632785 CHEMBL3143494 0 387.4 -.48 132.5 8 0 0 7 N 4.41 4.41 0 26 .33 9 0 0 387.0988 NEUTRAL C16H21NO8S CC(=O)OCC1=C(N2C([C@H](C(=O)C)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C 1671155 CHEMBL3181864 0 522.56 -2.29 251.31 12 5 2 9 N .82 .82 1 35 .13 14 6 2 522.1104 C19H22N8O6S2 CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CN3C=CC(=N)N3CCO)c4csc(N)n4 1671220 CHEMBL3181929 0 350.39 -2.21 127.67 6 1 0 4 N 8.26 4.32 3.41 1 24 .48 8 1 0 350.1049 NEUTRAL C15H18N4O4S CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)[O-])SC3C[n+]4ccnn4C3 1671582 CHEMBL3182291 0 347.38 .92 115.43 7 0 0 6 N 2.15 4.47 4.47 0 23 .4 8 0 0 347.1039 NEUTRAL C14H21NO7S CC(C)(C)C(=O)OCOC(=O)C1N2C(CC2=O)S(=O)(=O)C1(C)C 1671634 CHEMBL3182343 0 463.55 1.78 153.33 8 2 0 9 N 2.5 2.5 1 32 .32 9 3 0 463.1777 NEUTRAL C22H29N3O6S CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1671702 CHEMBL3182411 0 620.72 1.93 257.17 12 2 2 12 N 7.49 4.51 4.25 2 41 .11 13 3 1 620.1182 NEUTRAL C25H28N6O7S3 CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C=Cc3scnc3C)c4csc(N)n4 1672035 CHEMBL3182744 0 214.24 -3.03 108.93 5 2 0 1 N 2.35 2.35 0 14 .45 5 3 0 214.0412 C8H10N2O3S CC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1672322 CHEMBL3183031 0 233.24 -.67 100.13 5 1 0 1 N 9.27 -2.19 -5.65 0 15 .61 6 1 0 233.0358 BASE C8H11NO5S CC1(C)C(N2C(CC2=O)[S+]1(=O)[O-])C(=O)O 1672772 CHEMBL3183481 0 434.87 .83 140.87 6 1 0 4 N 4.64 3.45 .59 2 29 .71 8 1 0 434.0577 ACID C19H17ClN3O5S Cc1onc(c2ccccc2Cl)c1C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)[O-] 1673497 CHEMBL3184206 0 237.3 2.59 20.31 1 0 0 3 Y 8.82 .82 4.2 4.19 2 18 .75 2 0 0 237.1154 NEUTRAL C16H15NO O=C1C(CN1Cc2ccccc2)c3ccccc3 1675087 CHEMBL3185796 0 435.43 -1.04 238.19 11 4 1 7 N 2.1 2.1 1 28 .17 13 5 1 435.0519 C13H17N5O8S2 CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1[S+](=O)(O)[O-] 1675778 CHEMBL3186487 0 523.56 .71 256.25 11 3 2 9 N 7.28 -.21 -.4 2 34 .23 12 4 1 523.029 NEUTRAL C19H17N5O7S3 CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)c4csc(N)n4 1675808 CHEMBL3186517 0 395.41 -.17 211.75 9 4 0 5 N 10.49 3.56 2.34 2.33 1 26 .23 10 5 0 395.0358 NEUTRAL C14H13N5O5S2 Nc1nc(cs1)\C(=N/O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 1675829 CHEMBL3186538 CGP-9000 | Cefroxadine 0 365.4 -3.04 147.26 7 3 0 5 N 9.23 5.55 5.54 0 25 .35 8 4 0 365.1045 NEUTRAL C16H19N3O5S COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O 1675971 CHEMBL3186680 0 395.41 -.17 211.75 9 4 0 5 N 11.11 7.2 2.59 2.38 1 26 .23 10 5 0 395.0358 NEUTRAL C14H13N5O5S2 Nc1nc(cs1)C(=NO)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)C=C 1677038 CHEMBL3187747 0 497.63 1.78 159.34 10 1 0 10 N 8.83 2.19 .92 0 33 .27 9 1 0 497.1654 BASE C22H31N3O6S2 CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)SC3CN(C3)C4=NCCS4 1677308 CHEMBL3188017 0 420.5 -5.34 195.74 8 5 0 7 N 11.29 .79 4.09 4.09 0 27 .25 10 6 1 420.1137 NEUTRAL C15H24N4O6S2 CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)SC3CNC(CN[S+](=O)(N)[O-])C3 1678029 CHEMBL3188738 0 313.37 -1.17 139.02 6 4 0 7 N 3.82 3.82 0 21 .2 7 4 0 313.1096 NEUTRAL C13H19N3O4S CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)SCCNC=N 1678224 CHEMBL3188933 0 233.24 -.67 100.13 5 1 0 1 N 1.8 1.8 0 15 .61 6 1 0 233.0358 NEUTRAL C8H11NO5S CC1(C)[C@@H](N2[C@@H](CC2=O)[S+]1(=O)[O-])C(=O)O 1704261 CHEMBL3215484 0 733.71 .96 219.06 13 8 3 12 N .45 2.23 2.23 3 52 .12 14 8 2 733.2546 NEUTRAL C36H41F2NO13 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]4[C@@H](CCC(O)c5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O 1704262 CHEMBL3215485 0 585.59 3.11 128.92 8 4 1 10 N .42 3.22 3.22 3 42 .27 9 4 0 585.2174 NEUTRAL C31H33F2NO8 CO[C@H]1O[C@@H](COc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@@H](O)[C@H](O)[C@@H]1O 1704263 CHEMBL3215486 0 747.73 .79 219.06 13 8 3 13 N .45 2.72 2.72 3 53 .11 14 8 2 747.2702 NEUTRAL C37H43F2NO13 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](COc3ccc(cc3)[C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O 1704264 CHEMBL3215487 0 811.8 .36 261.58 15 8 3 14 N 3.37 3.37 3 56 .08 16 8 2 811.2321 NEUTRAL C37H43F2NO15S OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](CS(=O)(=O)Oc3ccc(cc3)[C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O 1704265 CHEMBL3215488 0 795.8 1.46 241.35 14 7 3 14 N 2.58 2.58 3 55 .09 15 7 2 795.2372 NEUTRAL C37H43F2NO14S OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](CS(=O)(=O)Oc3ccc(cc3)[C@@H]4[C@@H](CCCc5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1O 1704266 CHEMBL3215489 0 585.55 2.83 156.99 9 5 1 9 N 2.5 2.5 3 42 .24 10 5 0 585.181 NEUTRAL C30H29F2NO9 OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)C(=O)O)cc3)c5ccc(F)cc5 1704267 CHEMBL3215490 0 571.57 2.7 139.92 8 5 1 9 N 2.41 2.41 3 41 .25 9 5 0 571.2018 NEUTRAL C30H31F2NO8 OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](O)[C@H](O)[C@@H]1O 1704268 CHEMBL3215491 0 717.71 2.06 198.83 12 7 3 12 N 9.07 6.98 5.71 3 51 .14 13 7 2 717.2597 BASE C36H41F2NO12 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]4[C@@H](CCCc5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O 1724304 CHEMBL3217929 0 711.64 -3.92 375.39 17 7 3 11 N 3.4 10.44 -2.78 -5.34 1 48 .07 23 9 2 711.1126 ZWITTERION C23H25N11O12S2 C[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N3N=C(N(CC(=O)N)C3=O)C4=CC(=O)C(=CN4)O 1724305 CHEMBL3217930 0 668.62 -2.77 332.3 16 6 3 9 N 4.43 4.38 4.38 1 45 .09 21 7 2 668.1067 NEUTRAL C22H24N10O11S2 C[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N3N=C(N(C)C3=O)C4=CC(=O)C(=CN4)O 1725783 CHEMBL3219394 0 385.29 5.25 36.1 1 1 1 4 N 9.62 1.65 .75 .75 3 26 .61 3 1 1 384.0796 NEUTRAL C21H18Cl2N2O Clc1ccc(cc1)C2C(N(CC3CC3)C2=O)c4cc5ccc(Cl)cc5[nH]4 1725850 CHEMBL3219460 0 481.54 3.33 89.94 5 2 0 8 N 8.12 1.41 3.94 3.81 3 36 .38 7 2 0 481.2002 NEUTRAL C29H27N3O4 Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(CO)CN4C(=O)C(=O)c5ccccc45)C2=O 1725851 CHEMBL3219461 0 501.96 3.51 89.94 5 2 1 8 N 10.6 3.45 3.04 3.04 3 36 .36 7 2 0 501.1455 NEUTRAL C28H24ClN3O4 OCC(CN1C(=O)C(=O)c2ccccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C3=O)c5ccc(Cl)cc5 1725852 CHEMBL3219462 0 473.56 3.13 89.94 5 2 0 8 N 2.92 2.33 2.33 2 35 .45 7 2 0 473.2315 NEUTRAL C28H31N3O4 OCC(CN1C(=O)C(=O)c2ccccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O 1725853 CHEMBL3219463 0 495.57 3.82 89.94 5 2 0 8 N 4.7 .73 4.1 1.44 3 37 .37 7 2 0 495.2158 ACID C30H29N3O4 Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(CO)CN4C(=O)C(=O)c5cc(C)ccc45)C2=O 1725854 CHEMBL3219464 0 515.99 4 89.94 5 2 1 8 N 10.01 6.96 2.64 2.51 3 37 .35 7 2 0 515.1612 NEUTRAL C29H26ClN3O4 Cc1ccc2N(CC(CO)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C3=O)c5ccc(Cl)cc5)C(=O)C(=O)c2c1 1725855 CHEMBL3219465 0 487.59 3.61 89.94 5 2 0 8 N 9.96 8.41 3.45 2.82 2 36 .44 7 2 0 487.2471 NEUTRAL C29H33N3O4 Cc1ccc2N(CC(CO)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)C(=O)C(=O)c2c1 1725856 CHEMBL3219466 0 515.99 4 89.94 5 2 1 8 N 8.99 2.19 2.17 3 37 .35 7 2 0 515.1612 NEUTRAL C29H26ClN3O4 Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(CO)CN4C(=O)C(=O)c5cc(Cl)ccc45)C2=O 1725857 CHEMBL3219467 0 536.41 4.17 89.94 5 2 1 8 N 8.94 2.84 2.83 3 37 .33 7 2 0 535.1066 NEUTRAL C28H23Cl2N3O4 OCC(CN1C(=O)C(=O)c2cc(Cl)ccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C3=O)c5ccc(Cl)cc5 1725858 CHEMBL3219468 0 508.01 3.79 89.94 5 2 1 8 N 13.8 7.56 8.58 8.39 2 36 .42 7 2 0 507.1925 NEUTRAL C28H30ClN3O4 OCC(CN1C(=O)C(=O)c2cc(Cl)ccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O 1725859 CHEMBL3219469 0 499.53 3.54 89.94 5 2 0 8 N 11.13 4.69 5.32 5.32 3 37 .37 7 2 0 499.1907 NEUTRAL C29H26FN3O4 Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(CO)CN4C(=O)C(=O)c5cc(F)ccc45)C2=O 1725860 CHEMBL3219470 0 519.95 3.71 89.94 5 2 1 8 N 7.62 4.18 3.93 3 37 .35 7 2 0 519.1361 NEUTRAL C28H23ClFN3O4 OCC(CN1C(=O)C(=O)c2cc(F)ccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C3=O)c5ccc(Cl)cc5 1725861 CHEMBL3219471 0 491.55 3.33 89.94 5 2 0 8 N 7.14 4.24 3.79 2 36 .44 7 2 0 491.222 NEUTRAL C28H30FN3O4 OCC(CN1C(=O)C(=O)c2cc(F)ccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O 1725882 CHEMBL3219492 0 711.71 2.15 200.63 12 2 2 12 N 10.03 1.94 2.62 2.62 2 50 .24 15 2 1 711.201 NEUTRAL C33H34FN5O10S CC(=O)OC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCC4=C(N5[C@H](SC4)[C@H](NC(=O)Cc6ccccc6)C5=O)C(=O)O)c(F)c2 1725883 CHEMBL3219493 0 710.73 1.5 203.43 11 3 2 11 N 12.83 6.7 -2.04 -2.12 2 50 .29 15 3 1 710.217 NEUTRAL C33H35FN6O9S CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCC4=C(N5[C@H](SC4)[C@H](NC(=O)Cc6ccccc6)C5=O)C(=O)O)c(F)c2 1727022 CHEMBL3220620 0 323.39 3.47 38.76 3 0 0 5 N 4.48 .88 2.8 .82 2 24 .79 4 0 0 323.1521 ACID C20H21NO3 COc1ccc(cc1)N2[C@@H]([C@@H](C3CC3)C2=O)c4ccccc4OC 1727023 CHEMBL3220621 0 325.4 4.04 38.76 3 0 0 6 N 3.89 18.57 -.01 -3.36 2 24 .75 4 0 0 325.1678 ZWITTERION C20H23NO3 CCC[C@@H]1[C@H](N(C1=O)c2ccc(OC)cc2)c3ccccc3OC 1727757 CHEMBL3221348 0 250.29 .75 66.48 3 1 0 7 N 9.78 5.36 5.36 0 18 .54 5 1 0 250.1317 NEUTRAL C13H18N2O3 C=CCCC(=O)N[C@H]1CN(C(=O)CCC=C)C1=O 1727758 CHEMBL3221349 0 264.32 1.21 66.48 3 1 0 8 N 12.36 8.35 8.31 7.4 0 19 .41 5 1 0 264.1474 NEUTRAL C14H20N2O3 C=CCCCC(=O)N[C@H]1CN(C(=O)CCC=C)C1=O 1727759 CHEMBL3221350 0 278.35 1.67 66.48 3 1 0 9 N 12.18 7.28 6.58 6.28 0 20 .4 5 1 0 278.163 NEUTRAL C15H22N2O3 C=CCCCCC(=O)N[C@H]1CN(C(=O)CCC=C)C1=O 1727760 CHEMBL3221351 0 264.32 1.21 66.48 3 1 0 8 N 12.48 8.39 6.99 6.01 0 19 .41 5 1 0 264.1474 NEUTRAL C14H20N2O3 C=CCCCC(=O)N1C[C@H](NC(=O)CCC=C)C1=O 1727761 CHEMBL3221352 0 278.35 1.67 66.48 3 1 0 9 N 8.91 4.03 4.02 0 20 .4 5 1 0 278.163 NEUTRAL C15H22N2O3 C=CCCCC(=O)N[C@H]1CN(C(=O)CCCC=C)C1=O 1727762 CHEMBL3221353 0 292.37 2.12 66.48 3 1 0 10 N 6.79 2.12 3.6 2.91 0 21 .38 5 1 0 292.1787 NEUTRAL C16H24N2O3 C=CCCCCC(=O)N[C@H]1CN(C(=O)CCCC=C)C1=O 1727763 CHEMBL3221354 0 278.35 1.67 66.48 3 1 0 9 N 12.78 -.78 -.78 0 20 .4 5 1 0 278.163 NEUTRAL C15H22N2O3 C=CCCCCC(=O)N1C[C@H](NC(=O)CCC=C)C1=O 1727764 CHEMBL3221355 0 292.37 2.12 66.48 3 1 0 10 N 13.87 10.18 5.61 3.01 0 21 .38 5 1 0 292.1787 BASE C16H24N2O3 C=CCCCCC(=O)N1C[C@H](NC(=O)CCCC=C)C1=O 1727765 CHEMBL3221356 0 306.4 2.58 66.48 3 1 0 11 N 1.58 10.6 -4.05 -7.43 0 22 .36 5 1 0 306.1943 ZWITTERION C17H26N2O3 C=CCCCCC(=O)N[C@H]1CN(C(=O)CCCCC=C)C1=O 1727766 CHEMBL3221357 0 280.36 2.06 66.48 3 1 0 9 N 1.58 10.6 -4.34 -8.28 0 20 .4 5 1 0 280.1787 ZWITTERION C15H24N2O3 CCCCCCC(=O)N[C@H]1CN(C(=O)CCC=C)C1=O 1727767 CHEMBL3221358 0 532.67 3.17 132.95 6 2 1 18 N 9.9 2.58 2.58 0 38 .16 10 2 0 532.3261 NEUTRAL C28H44N4O6 CCCCCCC(=O)N[C@H]1CN(C(=O)CC\C=C\CCC(=O)N2C[C@H](NC(=O)CCCCCC)C2=O)C1=O 1727768 CHEMBL3221359 0 534.69 3.61 132.96 6 2 1 19 N 13.12 6.45 6.45 0 38 .19 10 2 0 534.3417 NEUTRAL C28H46N4O6 CCCCCCC(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2C[C@H](NC(=O)CCCCCC)C2=O)C1=O 1727769 CHEMBL3221360 0 280.36 2.06 66.48 3 1 0 9 N 13.12 6.26 6.26 0 20 .4 5 1 0 280.1787 NEUTRAL C15H24N2O3 CCCCC(=O)N1C[C@H](NC(=O)CCCCC=C)C1=O 1727770 CHEMBL3221361 0 532.67 3.17 132.96 6 2 1 18 N 1.87 3.75 3.75 0 38 .16 10 2 0 532.3261 NEUTRAL C28H44N4O6 CCCCC(=O)N1C[C@H](NC(=O)CCCC\C=C\CCCCC(=O)N[C@H]2CN(C(=O)CCCC)C2=O)C1=O 1727771 CHEMBL3221362 0 534.69 3.61 132.96 6 2 1 19 N 13.93 5.36 3.39 0 38 .19 10 2 0 534.3417 BASE C28H46N4O6 CCCCC(=O)N1C[C@H](NC(=O)CCCCCCCCCCC(=O)N[C@H]2CN(C(=O)CCCC)C2=O)C1=O 1729900 CHEMBL3228060 0 380.37 -.34 150.47 7 2 0 7 N 10.57 1.57 1.57 1 26 .49 9 2 0 380.0678 NEUTRAL C16H16N2O7S CC(=O)OCC1=C(N2[C@H](OC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1729902 CHEMBL3229267 0 446.44 -.74 185.06 10 3 0 7 N 9.78 .77 -1.53 2 31 .36 12 3 1 446.1009 BASE C18H18N6O6S Cn1nnnc1SCC2=C(N3[C@H](OC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O 1730694 CHEMBL3230052 0 362.36 .83 138.31 7 2 0 5 N 6.17 6.61 3.62 2.48 1 25 .74 8 2 0 362.0573 ACID C16H14N2O6S CC1=C(N2[C@H](SC1=O)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O 1730814 CHEMBL3230170 0 410.42 .27 183.61 8 2 0 7 N 10.43 2.86 -2.33 -2.33 1 27 .47 9 2 0 410.0242 NEUTRAL C16H14N2O7S2 CC(=O)OCC1=C(N2[C@H](SC1=O)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1730816 CHEMBL3230172 0 352.39 .98 157.31 6 2 0 4 N 10.47 2.93 -1.06 -1.06 1 23 .77 7 2 0 352.0188 NEUTRAL C14H12N2O5S2 CC1=C(N2[C@H](SC1=O)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1730845 CHEMBL3230201 0 313.37 -1.54 139.02 6 4 0 7 N 11.12 4.81 4.81 0 21 .19 7 4 0 313.1096 NEUTRAL C13H19N3O4S C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=N)C 1739966 CHEMBL3247343 0 417.41 -2.05 204.61 10 2 0 8 N 7.4 7.2 3.5 2.34 0 27 .33 11 2 1 417.0301 NEUTRAL C14H15N3O8S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CS(=O)(=O)CC#N)C2=O)C(=O)O 1739969 CHEMBL3247346 0 489.57 -.96 257.64 11 2 1 8 N 9.9 2.92 2.92 1 30 .33 11 2 1 488.9905 NEUTRAL C15H15N5O6S4 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CS(=O)(=O)CC#N)C3=O)C(=O)O)s1 1740303 CHEMBL3247676 0 338.4 1.12 140.24 5 2 0 4 N 2.86 2.86 1 22 .79 6 2 0 338.0395 C14H14N2O4S2 CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1741147 CHEMBL3248512 0 403.45 .25 126.56 6 1 0 3 N 4.77 4.07 1.48 1 28 .72 8 1 0 403.1202 ACID C19H21N3O5S CC1(C)N=C(C(=O)N1[C@H]2[C@@H]3N([C@@H](C(=O)O)C(C)(C)[S+]3[O-])C2=O)c4ccccc4 1741148 CHEMBL3248513 0 405.47 -3.08 126.22 6 2 0 3 N 4.77 3.84 1.25 1 28 .51 8 2 0 405.1358 ACID C19H23N3O5S CC1(C)NC(C(=O)N1[C@H]2[C@@H]3N([C@@H](C(=O)O)C(C)(C)[S+]3[O-])C2=O)c4ccccc4 1741149 CHEMBL3248514 0 405.47 -3.08 126.22 6 2 0 3 N 4.77 3.84 1.25 1 28 .51 8 2 0 405.1358 ACID C19H23N3O5S CC1(C)NC(C(=O)N1[C@H]2[C@@H]3N([C@@H](C(=O)O)C(C)(C)[S+]3[O-])C2=O)c4ccccc4 1741327 CHEMBL3248690 0 379.39 -.43 143.24 7 2 0 7 N 9.22 7.13 4.79 1 26 .48 9 2 0 379.0838 BASE C16H17N3O6S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cn3cccc3)C2=O)C(=O)O 1741328 CHEMBL3248691 0 435.48 -.23 185.83 9 2 0 7 N 4.28 4.44 1.41 2 29 .44 11 2 1 435.0783 ACID C16H17N7O4S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cccc4)C3=O)C(=O)O 1741329 CHEMBL3248692 0 451.54 .66 196.26 8 2 0 7 N 4.28 4.44 1.42 2 29 .45 9 2 0 451.0443 ACID C17H17N5O4S3 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cccc4)C3=O)C(=O)O)s1 1741330 CHEMBL3248693 0 407.4 -.38 160.31 8 2 0 8 N 3.56 4.44 .95 1 28 .34 10 2 0 407.0787 ACID C17H17N3O7S CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cn3cccc3C=O)C2=O)C(=O)O 1741331 CHEMBL3248694 0 463.49 -.18 202.9 10 2 0 8 N 3.56 4.44 .95 2 31 .3 12 2 1 463.0733 ACID C17H17N7O5S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cccc4C=O)C3=O)C(=O)O 1741332 CHEMBL3248695 0 479.55 .71 213.33 9 2 0 8 N 4.28 4.44 1.41 2 31 .31 10 2 0 479.0392 ACID C18H17N5O5S3 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cccc4C=O)C3=O)C(=O)O)s1 1741333 CHEMBL3248696 0 451.45 -.03 169.54 9 2 0 10 N 4.29 4.44 1.42 1 31 .28 11 2 1 451.1049 ACID C19H21N3O8S CCOC(=O)C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)n3cccc3 1741334 CHEMBL3248697 0 371.41 1.48 116.94 5 2 0 4 N 4.38 7.37 4.42 2 26 .79 7 2 0 371.094 ACID C18H17N3O4S CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cn3ccc4ccccc34)C2=O)C(=O)O 1741335 CHEMBL3248698 0 485.54 .97 185.83 9 2 0 7 N 10.02 8.88 3.26 1.78 3 33 .36 11 2 1 485.094 BASE C20H19N7O4S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4ccc5ccccc45)C3=O)C(=O)O 1741336 CHEMBL3248699 0 501.6 1.86 196.26 8 2 1 7 N 10.01 8.1 4.49 3.72 3 33 .36 9 2 0 501.0599 NEUTRAL C21H19N5O4S3 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4ccc5ccccc45)C3=O)C(=O)O)s1 1741945 CHEMBL3249302 0 423.48 -.77 138.03 6 3 0 6 N 13.45 1.24 1.24 2 30 .52 7 4 0 423.1253 NEUTRAL C22H21N3O4S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3)c4ccccc4 1741946 CHEMBL3249303 0 491.48 .18 138.03 6 3 0 7 N 13.65 2.77 2.77 2 34 .47 7 4 0 491.1127 NEUTRAL C23H20F3N3O4S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3C(F)(F)F)c4ccccc4 1741947 CHEMBL3249304 0 530.62 -1.65 183.79 8 3 1 8 N 13.49 3.51 3.51 2 36 .34 10 4 0 530.1294 NEUTRAL C24H26N4O6S2 CN(C)S(=O)(=O)c1ccc(CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O)cc1 1741948 CHEMBL3249305 0 467.49 -1.14 175.33 8 4 0 7 N 7.65 .53 .34 2 33 .37 9 5 0 467.1151 NEUTRAL C23H21N3O6S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3C(=O)O)c4ccccc4 1741949 CHEMBL3249306 0 467.49 -1.14 175.33 8 4 0 7 N 8.63 9.51 1.37 -.62 2 33 .37 9 5 0 467.1151 BASE C23H21N3O6S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccc(c3)C(=O)O)c4ccccc4 1741950 CHEMBL3249307 0 467.49 -1.14 175.33 8 4 0 7 N 8.27 1 -.09 2 33 .37 9 5 0 467.1151 NEUTRAL C23H21N3O6S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccc(cc3)C(=O)O)c4ccccc4 1741951 CHEMBL3249308 0 431.51 -1.67 147.26 7 3 0 6 N 3.7 3.25 3.25 1 30 .46 8 4 0 431.1515 NEUTRAL C21H25N3O5S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CC3CCCCO3)c4ccccc4 1741952 CHEMBL3249309 0 426.49 -1.6 142.96 6 3 0 6 N 12.76 1.37 0 0 2 30 .48 8 4 0 426.1362 NEUTRAL C21H22N4O4S Cn1cccc1CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O 1741953 CHEMBL3249310 0 424.47 -1.91 150.92 7 3 0 6 N 2.5 .43 .43 2 30 .46 8 4 0 424.1205 NEUTRAL C21H20N4O4S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccn3)c4ccccc4 1741954 CHEMBL3249311 0 424.47 -1.92 150.92 7 3 0 6 N 13.9 9.53 1.87 -.31 2 30 .46 8 4 0 424.1205 BASE C21H20N4O4S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccnc3)c4ccccc4 1741955 CHEMBL3249312 0 438.5 -1.43 150.92 7 3 0 6 N 1.03 -.02 -.02 2 31 .47 8 4 0 438.1362 NEUTRAL C22H22N4O4S Cc1ccncc1CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O 1741956 CHEMBL3249313 0 468.48 -2.29 188.22 9 4 0 7 N 13.89 9.55 2.57 .39 2 33 .32 10 5 0 468.1104 BASE C22H20N4O6S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cncc(c3)C(=O)O)c4ccccc4 1741957 CHEMBL3249314 0 405.42 -2.85 164.33 8 3 0 7 N 13.8 9.45 1.23 -.88 1 28 .32 9 4 0 405.0995 BASE C18H19N3O6S COC(=O)CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 1741958 CHEMBL3249315 0 419.45 -2.65 164.33 8 3 0 8 N 13.8 9.53 1.64 -.53 1 29 .3 9 4 0 419.1151 BASE C19H21N3O6S CC(=O)OCCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 1742315 CHEMBL3249668 0 380.44 .43 146.31 6 1 0 7 N 7.16 4.8 4.59 1 25 .41 7 1 0 380.0501 NEUTRAL C16H16N2O5S2 CC(=O)OCC1=C(C=O)N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O 1742316 CHEMBL3249669 0 424.49 .47 147.7 7 1 0 7 N 3.01 5.19 5.19 1 28 .49 8 1 0 424.0763 NEUTRAL C18H20N2O6S2 CC(=O)OCC1=C(C2OCCO2)N3[C@H](SC1)[C@H](NC(=O)Cc4cccs4)C3=O 1742317 CHEMBL3249670 0 395.45 .5 161.84 7 2 0 7 N 3.24 4.7 4.7 1 26 .22 8 2 0 395.061 NEUTRAL C16H17N3O5S2 CC(=O)OCC1=C(\C=N\O)N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O 1742318 CHEMBL3249671 0 409.48 .54 150.84 7 1 0 8 N 4.73 4.73 1 27 .29 8 1 0 409.0766 C17H19N3O5S2 CO\N=C\C1=C(COC(=O)C)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12 1742319 CHEMBL3249672 0 437.49 -.35 196.73 7 3 0 8 N 7.19 2.17 1.86 1 29 .21 10 4 0 437.0828 NEUTRAL C17H19N5O5S2 CC(=O)OCC1=C(\C=N\NC(=O)N)N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O 1742320 CHEMBL3249673 0 453.49 .02 188.14 9 2 0 10 N 8.48 1.7 .46 1 30 .21 10 2 0 453.0664 NEUTRAL C18H19N3O7S2 CC(=O)OCC1=C(\C=N\OCC(=O)O)N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O 1744797 CHEMBL3252126 0 444.46 0 175.83 9 3 0 7 N 6.18 6.18 2 31 .39 11 3 1 444.1216 C19H20N6O5S Cn1nnnc1SCC2=C(N3[C@H](CC2)[C@H](NC(=O)C(O)c4ccccc4)C3=O)C(=O)O 1750615 CHEMBL3272611 0 533.62 3.77 161.84 7 2 1 9 N 9.32 5.62 2 3 37 .14 8 2 0 533.1079 BASE C27H23N3O5S2 O\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 1750616 CHEMBL3272612 0 367.4 .35 172.84 7 3 0 5 N -4.07 14.61 -1.77 -5.27 1 24 .29 8 3 0 367.0297 ZWITTERION C14H13N3O5S2 O\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1750617 CHEMBL3272613 0 381.43 .58 161.84 7 2 0 6 N 13.67 10.11 2.19 -.5 1 25 .24 8 2 0 381.0453 BASE C15H15N3O5S2 COC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=N\O 1750618 CHEMBL3272614 0 591.65 3.29 188.14 9 2 1 12 N 13.41 1.05 1.05 3 41 .14 10 2 0 591.1134 NEUTRAL C29H25N3O7S2 OC(=O)CO\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 1750619 CHEMBL3272615 0 605.68 3.52 177.14 9 1 1 13 N 1.31 1.31 3 42 .13 10 1 0 605.129 NEUTRAL C30H27N3O7S2 COC(=O)CO\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 1750620 CHEMBL3272616 0 439.46 .1 188.14 9 2 0 9 N 9.93 4.89 4.89 1 29 .23 10 2 0 439.0508 NEUTRAL C17H17N3O7S2 COC(=O)CO\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1750621 CHEMBL3272617 0 453.49 .32 177.14 9 1 0 10 N 4.61 2.74 -.1 1 30 .23 10 1 0 453.0664 ACID C18H19N3O7S2 COC(=O)CO\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC 1750622 CHEMBL3272618 0 547.65 3.81 150.84 7 1 1 10 N 8.04 2.86 1.87 3 38 .18 8 1 0 547.1236 NEUTRAL C28H25N3O5S2 CO\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 1750623 CHEMBL3272619 0 623.74 5.4 150.84 7 1 2 12 N 7.92 4.05 3.08 4 44 .1 8 1 1 623.1549 NEUTRAL C34H29N3O5S2 O=C(Cc1cccs1)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)\C=N\OCc6ccccc6 1750624 CHEMBL3272620 0 515.6 3.93 153.04 6 1 1 8 N 3.14 3.14 3 36 .35 7 1 0 515.0973 C27H21N3O4S2 O=C(Cc1cccs1)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)C#N 1750625 CHEMBL3272621 0 349.38 .51 164.04 6 2 0 4 N 2.11 2.11 1 23 .75 7 2 0 349.0191 NEUTRAL C14H11N3O4S2 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)C#N 1750626 CHEMBL3272622 0 686.82 4.99 196.15 8 2 1 12 N 4.14 3.18 .11 4 47 .09 10 2 0 686.1327 ACID C34H30N4O6S3 Cc1ccc(cc1)S(=O)(=O)N\N=C\C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6 1750627 CHEMBL3272623 0 700.85 5.2 187.37 8 1 2 12 N 4.17 .57 2.69 -.35 4 48 .09 10 1 1 700.1484 ACID C35H32N4O6S3 CN(\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5)S(=O)(=O)c6ccc(C)cc6 1750628 CHEMBL3272624 0 534.63 1.77 198.37 8 2 1 8 N 3.95 3.67 .7 2 35 .29 10 2 0 534.0701 ACID C22H22N4O6S3 CN(\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O)S(=O)(=O)c4ccc(C)cc4 1750629 CHEMBL3272625 0 548.65 2 187.37 8 1 1 9 N 4.47 3.39 3.39 2 36 .21 10 1 0 548.0858 NEUTRAL C23H24N4O6S3 COC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=N\N(C)S(=O)(=O)c4ccc(C)cc4 1750915 CHEMBL3272908 0 653.73 5.46 199.45 9 2 2 12 N 7.06 2.65 2.49 4 46 .07 11 2 2 653.1403 NEUTRAL C33H27N5O6S2 [O-][N+](=O)c1ccc(N\N=C\C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6)cc1 1750916 CHEMBL3272909 0 636.74 4.8 170.7 7 2 1 11 N 7.08 2.79 2.62 4 45 .1 9 2 0 636.1501 NEUTRAL C34H28N4O5S2 O=C(Cc1cccs1)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)\C=N\NC(=O)c6ccccc6 1750917 CHEMBL3272910 0 590.67 3.11 179.93 9 2 1 12 N 13.27 3.82 2.2 2.2 3 41 .14 10 2 0 590.1294 NEUTRAL C29H26N4O6S2 CC(=O)ON\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 1750918 CHEMBL3272911 0 604.7 4.13 179.93 8 2 1 12 N 13.24 10.01 1.69 -.77 3 42 .13 10 2 0 604.145 BASE C30H28N4O6S2 CCOC(=O)N\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 1750920 CHEMBL3272913 0 530.62 4.15 166.64 6 1 1 9 N 13.4 2.99 2.99 3 37 .14 8 1 0 530.1082 NEUTRAL C27H22N4O4S2 [N-]=[N+]=CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 1750921 CHEMBL3272914 0 614.69 4.59 184.23 8 2 1 11 N 3.88 .55 .55 4 43 .18 10 2 0 614.1294 NEUTRAL C31H26N4O6S2 COC(=O)c1cc(n[nH]1)C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6 1750922 CHEMBL3272915 0 448.47 1.17 195.23 8 3 0 7 N 7.45 2.52 2.25 2 30 .41 10 3 0 448.0511 NEUTRAL C18H16N4O6S2 COC(=O)c1cc(n[nH]1)C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O 1750923 CHEMBL3272916 0 476.53 1.6 173.36 8 1 0 8 N 6.86 6.86 2 32 .44 10 1 0 476.0824 NEUTRAL C20H20N4O6S2 COC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)c4cc(C(=O)OC)n(C)n4 1750924 CHEMBL3272917 0 628.72 4.8 173.36 8 1 1 11 N 7.88 7.88 4 44 .18 10 1 0 628.145 NEUTRAL C32H28N4O6S2 COC(=O)c1cc(nn1C)C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6 1750925 CHEMBL3272918 0 462.5 1.38 184.36 8 2 0 7 N 13.62 1.61 6.91 6.91 2 31 .46 10 2 0 462.0668 NEUTRAL C19H18N4O6S2 COC(=O)c1cc(nn1C)C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O 1750926 CHEMBL3272919 0 630.73 3.68 179.93 9 2 1 12 N 13.23 6.43 6.43 3 44 .22 10 2 0 630.1607 NEUTRAL C32H30N4O6S2 CCOC(=O)C1CC(=NN1)C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6 1750927 CHEMBL3272920 0 672.73 4.45 210.52 10 2 1 13 N 9.86 11.71 3.21 1.54 4 47 .15 12 2 1 672.1349 BASE C33H28N4O8S2 COC(=O)c1[nH]nc(C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6)c1C(=O)OC 1750928 CHEMBL3272921 0 625.64 5.21 170.82 7 2 2 10 N 4.69 7.09 1.19 -1.2 4 43 .18 9 2 1 625.1065 ACID C29H22F3N5O4S2 FC(F)(F)c1[nH]nnc1C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6 1750929 CHEMBL3272922 0 533.62 2.83 161.91 6 2 1 9 N 10.89 2.21 -3.77 3 37 .14 8 2 0 533.1079 BASE C27H23N3O5S2 [O-][NH+]=CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5 1750930 CHEMBL3272923 0 633.74 6.27 155.27 6 1 2 10 N 4.84 4.84 5 45 .14 8 1 1 633.1392 C35H27N3O5S2 O=C(Cc1cccs1)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)c6cc(on6)c7ccccc7 1750931 CHEMBL3272924 0 467.52 2.84 166.27 6 2 0 6 N 3.1 4.15 4.15 3 32 .53 8 2 0 467.061 NEUTRAL C22H17N3O5S2 OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)c4cc(on4)c5ccccc5 1750932 CHEMBL3272925 0 481.54 3.07 155.27 6 1 0 7 N 6.87 1.97 2.44 2.06 3 33 .4 8 1 0 481.0766 NEUTRAL C23H19N3O5S2 COC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)c4cc(on4)c5ccccc5 1750954 CHEMBL3272947 0 420.46 -.91 180.83 9 2 0 9 N 7.6 1.76 1.2 0 27 .35 10 2 0 420.0661 NEUTRAL C15H20N2O8S2 CCCS(=O)(=O)CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C 1750955 CHEMBL3272948 0 434.48 -.45 180.83 9 2 0 10 N 6.51 4 3.05 0 28 .34 10 2 0 434.0818 NEUTRAL C16H22N2O8S2 CCCCS(=O)(=O)CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C 1750956 CHEMBL3272949 0 478.59 -.35 233.85 10 2 0 8 N 7.91 1.89 1.77 1 29 .36 10 2 0 478.0109 NEUTRAL C15H18N4O6S4 CCS(=O)(=O)CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnc(C)s3 1750962 CHEMBL3272955 0 446.38 .36 180.83 9 2 0 8 N 13.55 4.05 4.05 0 28 .39 10 2 0 446.0065 NEUTRAL C13H13F3N2O8S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CS(=O)(=O)C(F)(F)F)C2=O)C(=O)O 1750968 CHEMBL3272961 0 510.57 0 223.43 11 2 2 8 N 10.09 .35 .35 2 33 .36 12 2 1 510.045 NEUTRAL C18H18N6O6S3 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CS(=O)(=O)c4ccccc4)C3=O)C(=O)O 1751301 CHEMBL3273290 0 440.47 -3.11 158.34 7 3 0 6 N 1.5 3.44 3.44 1 31 .4 9 4 0 440.1154 NEUTRAL C21H20N4O5S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3C=CC=CC3=O)c4ccccc4 1751302 CHEMBL3273291 0 440.47 -3.1 158.34 8 3 0 6 N 11.11 1.93 5.79 5.79 1 31 .39 9 4 0 440.1154 NEUTRAL C21H20N4O5S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3C=CC(=O)C=C3)c4ccccc4 1752220 CHEMBL3274200 0 537.56 -.5 230.01 11 4 2 12 N 1.35 3.62 3.62 1 36 .2 12 4 1 537.0876 NEUTRAL C22H23N3O9S2 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(NC(=O)CSCC(=O)O)c3ccccc3)C2=O)C(=O)O 1752236 CHEMBL3274216 0 461.52 -2.76 206.93 10 3 0 7 N 3.44 5.84 5.84 2 31 .29 11 4 1 461.094 NEUTRAL C18H19N7O4S2 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)C(N)c4ccccc4)C3=O)C(=O)O 1754319 CHEMBL3276278 0 477.58 -1.88 217.35 9 3 0 7 N 2.46 6.66 6.85 3.59 2 31 .3 9 4 0 477.0599 ACID C19H19N5O4S3 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O)s1 1755080 CHEMBL3277032 0 414.5 2.61 140.25 5 2 0 6 N 4.49 4.49 2 28 .7 6 2 0 414.0708 C20H18N2O4S2 OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13 1755081 CHEMBL3277033 0 332.37 .96 112.01 5 2 0 4 N 2.97 2.97 1 23 .8 6 2 0 332.0831 C16H16N2O4S CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3 1755082 CHEMBL3277034 0 386.35 2.04 112.01 5 2 0 5 N 4.34 2.68 -.12 1 26 .75 6 2 0 386.0548 ACID C16H13F3N2O4S OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)C(F)(F)F)C(=O)N13 1755083 CHEMBL3277035 0 357.38 1.02 135.8 6 2 0 5 N 3.15 3.15 1 25 .76 7 2 0 357.0783 C17H15N3O4S OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)CC#N)C(=O)N13 1755084 CHEMBL3277036 0 424.47 2.45 121.24 6 2 0 7 N 4.26 4.26 2 30 .66 7 2 0 424.1093 C22H20N2O5S OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)COc4ccccc4)C(=O)N13 1755085 CHEMBL3277037 0 392.49 1.79 137.31 6 2 0 7 N 7.39 8.68 .54 -1.15 1 26 .68 6 2 0 392.0864 BASE C18H20N2O4S2 CCSCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3 1755086 CHEMBL3277038 0 422.48 .92 174.61 8 3 0 8 N 1.27 4.21 4.21 1 28 .52 8 3 0 422.0606 NEUTRAL C18H18N2O6S2 OC(=O)CSCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3 1755087 CHEMBL3277039 0 424.47 2 132.24 6 3 0 6 N 4.76 3.93 1.32 2 30 .61 7 3 0 424.1093 ACID C22H20N2O5S O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3)c4ccccc4 1755088 CHEMBL3277040 0 528.58 4.06 138.31 7 2 1 9 N 13.59 9.53 2.42 .46 3 38 .19 8 2 0 528.1355 BASE C29H24N2O6S OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)C(C(=O)Oc4ccccc4)c5ccccc5)C(=O)N13 1755089 CHEMBL3277041 0 409.46 1.5 124.9 6 2 0 6 N 3.26 2.4 2.4 2 29 .7 7 2 0 409.1096 NEUTRAL C21H19N3O4S OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)Cc4ccncc4)C(=O)N13 1755090 CHEMBL3277042 0 441.52 1.86 150.19 7 2 0 7 N 3.26 1.65 1.65 2 30 .49 7 2 0 441.0817 NEUTRAL C21H19N3O4S2 OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)CSc4ccncc4)C(=O)N13 1755091 CHEMBL3277043 0 400.41 .53 155.6 8 2 0 6 N 3.26 .3 .3 2 28 .67 10 2 0 400.0954 NEUTRAL C17H16N6O4S OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)Cn4ncnn4)C(=O)N13 1755092 CHEMBL3277044 0 361.42 -2 138.03 6 3 0 5 N 8.24 3.03 2.22 1 25 .52 7 4 0 361.1096 NEUTRAL C17H19N3O4S C[C@@H](N)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3 1755093 CHEMBL3277045 0 387.45 -1.53 138.03 6 3 0 6 N 1.68 5.25 5.25 1 27 .51 7 4 0 387.1253 NEUTRAL C19H21N3O4S N[C@H](C1CC1)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cc4ccccc4 1755094 CHEMBL3277046 0 439.48 -1.01 158.26 7 4 0 6 N .38 6.17 6.17 2 31 .42 8 5 0 439.1202 NEUTRAL C22H21N3O5S N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3)c4ccc(O)cc4 1755095 CHEMBL3277047 0 425.46 1.3 134.13 7 2 0 7 N .97 4.93 5.1 1.39 2 30 .64 8 2 0 425.1045 ACID C21H19N3O5S OC(=O)C1=C(Cc2cccnc2)CS[C@@H]3[C@H](NC(=O)COc4ccccc4)C(=O)N13 1755096 CHEMBL3277048 0 393.48 .63 150.2 7 2 0 7 N 1.03 4.92 5.51 1.8 1 26 .65 7 2 0 393.0817 ACID C17H19N3O4S2 CCSCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccnc3 1755097 CHEMBL3277049 0 425.46 .85 145.13 7 3 0 6 N 3.81 3.81 2 30 .58 8 3 0 425.1045 NEUTRAL C21H19N3O5S O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccnc3)c4ccccc4 1755098 CHEMBL3277050 0 410.45 .35 137.79 7 2 0 6 N 2.06 2.06 2 29 .66 8 2 0 410.1049 NEUTRAL C20H18N4O4S OC(=O)C1=C(Cc2cccnc2)CS[C@@H]3[C@H](NC(=O)Cc4ccncc4)C(=O)N13 1755420 CHEMBL3277368 0 524.39 2.46 157.32 6 2 1 11 N 13.65 7.29 2.03 1.93 1 27 .26 7 2 0 523.9937 NEUTRAL C17H21IN2O5S2 CC(=O)SC(CCCC(=O)O)N1[C@H](CI)[C@H](NC(=O)Cc2cccs2)C1=O 1755422 CHEMBL3277370 0 C21H33N3O4S2 CCCCCC[NH3+].[O-]C(=O)CCCC1SC[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12 1755449 CHEMBL3277397 0 442.51 .71 163.09 8 2 0 7 N 2.84 1.28 .77 -2.36 2 30 .47 8 2 0 442.0769 ACID C20H18N4O4S2 OC(=O)C1=C(Cc2cccnc2)CS[C@@H]3[C@H](NC(=O)CSc4ccncc4)C(=O)N13 1755450 CHEMBL3277398 0 535.59 2.87 179.44 8 2 1 9 N 13.09 2.02 2.02 3 37 .18 9 2 0 535.0872 NEUTRAL C26H21N3O6S2 OC(=O)C1=C(Cc2cccnc2)CS[C@@H]3[C@H](NC(=O)C(C(=O)Oc4ccccc4)c5cccs5)C(=O)N13 1755451 CHEMBL3277399 0 388.44 -2.68 150.92 7 3 0 6 N 13.17 2.17 2.17 1 27 .45 8 4 0 388.1205 NEUTRAL C18H20N4O4S N[C@H](C1CC1)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cc4cccnc4 1755452 CHEMBL3277400 0 442.53 -1.62 150.92 7 3 0 7 N 6.4 6.4 1 31 .34 8 4 0 442.1675 NEUTRAL C22H26N4O4S NC(CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccnc3)C4CCC=CC4 1755453 CHEMBL3277401 0 430.5 -1.96 179.16 7 3 0 6 N 3.86 3.05 1.07 2 29 .45 8 4 0 430.0769 ACID C19H18N4O4S2 NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccnc3)c4cccs4 1755454 CHEMBL3277402 0 415.49 1.46 153.13 6 2 0 6 N 3.78 3.95 2.52 .53 2 28 .68 7 2 0 415.066 ACID C19H17N3O4S2 OC(=O)C1=C(Cc2cccnc2)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13