SET_NAME,PATTERN_NAME,SMARTS,MIN_COUNT,SEVERITY_SCORE,SEVERITY_COMMENT,COVALENT,SPECIAL_MOL,ORIGINAL_SET,SET_DESCRIPTION,SOURCE,REFERENCE,NumMatchesPubChem2018,EX1,CID_Ex1,EX2,CID_Ex2,EX3,CID_Ex3,EX4,CID_Ex4,EX5,CID_Ex5
NIBR_Screeningdeck_2019,1_1_di_cyano,N#CCC#N,1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,64553,C1=CC(=C(C=C1Cl)C2C(O2)(C#N)C#N)Cl,100975698,CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C=C(C#N)C#N,100975862,C1CCN(C1)C2=CC=C(S2)/C=C/C3=CC=C(S3)C(=C(C#N)C#N)C#N,100976129,CCN(CC)C1=CC=C(C=C1)/C=C/C2=CC=C(S2)C(=C(C#N)C#N)C3=CC=C(C=C3)N(CC)CC,100976132,CC(C)(C)C(C#N)(C#N)C1=CC=C(C=C1)[N+](=O)[O-],100976403
NIBR_Screeningdeck_2019,1_3_diazetidine_2_one,[!#6]=[*]1-[!#6]*[!#6]1,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,3414,C1=CC=C(C=C1)C(=O)C(=O)OCCOCCOC(=O)NCCCCCCN2C(=O)N(C2=O)CCCCCCN=C=O,87586130,CCC(C1=CC=CC(=C1)C)[N+]2(C(=O)NC23NC=CS3)C4=CC5=C(C=C4)OC(O5)(F)F,87595006,C1=CC=C(C(=C1)CC2=CC=C(C=C2)N3C(=O)N(C3=O)C4=CC=C(C=C4)CC5=CC=CC=C5N=C=O)N=C=O,89025310,CCCCCCC1(OC(=O)O1)C,134686840,C1(=O)OC(O1)(OC(=O)[O-])OC(=O)[O-].[Ca+2],134691335
NIBR_Screeningdeck_2019,2_2_dimethyl_4_5_dicarboxy_dithiole,C1(C)(C)SC(C(=O)O)=C(C(=O)O)S1,1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,532,CC1=CC(=C2C(=C1)C3=C(C(N2C(=O)CN4C(=O)[C@@H]5CCCC[C@@H]5C4=O)(C)C)SC(=C(C36SC(=C(S6)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C,99652051,CCOC(=O)C1=CC2(C3=C(S1)C(NC4=C3C=CC(=C4)C)(C)C)SC(=C(S2)C(=O)OC)C(=O)OC,3289516,COC(=O)C1=C(SC(S1)(CC=C)C(=O)OC)C(=O)OC,14954560,COC(=O)C1=C(SC2(S1)C(=C(C(=C(C23SC(=C(S3)C(=O)OC)C(=O)OC)F)C(F)(F)F)C(F)(F)F)F)C(=O)OC,12072575,CCOC(=O)C1=C(S[C@@H]2[C@@H](C13SC(=C(S3)C(=O)OCC)C(=O)OCC)C4=C(C=CC(=C4)C)N(C2(C)C)C)C(=O)OCC,98457036
NIBR_Screeningdeck_2019,2_amino_3_carbonyl_2_thiopene,O=C-N-c1scc(-c)c1-C(=O)-O,1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,31210,COC(=O)C1=C(SC=C1C2=CC=CC=C2Cl)NC(=O)COC(=O)C3=CC=C(C=C3)N4C=NN=N4,42237686,CC1=C(C(=C(S1)NC(=O)CN)C(=O)OC)C2=CC=C(C=C2)F,39177957,CCOC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CN,39177866,C1=CC=C2C(=C1)C(=O)N(C2=O)C3=C(C(=CS3)C4=CC=CC=C4NC=O)C(=O)O,87592547,CC(=CC(=O)NC1=C(C(=CS1)C2=CC=CC=C2)C(=O)OCC3CCCO3)C,24518932
NIBR_Screeningdeck_2019,2_aminothiophene_3_carbaldehyde,[NH2]-c1sccc1-C=O,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,12176,CCC12CCCC3=C1C(=C(S3)N)C(=O)NC2=O,100988081,C1CC2CC1C3=C2SC(=C3C(=O)N)N,81531778,CCCOC(=O)C1=C(C(=C(S1)N)C(=O)OC)C,39197617,CCOC(=O)C1=C(SC=C1C2=CC=CC=C2NC=O)N,87591712,C1CN(CCC1C2=CC(=C(S2)N)C=O)C(=O)OCC3=CC=CC=C3,89025698
NIBR_Screeningdeck_2019,2_hydroxy_phenyl_hydrazone,[#7]-N=!@C-c1ccccc1-[OH],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,100,CC1=C(C(=C2C(=C(C(=C(C2=C1)C(C)C)O)O)/C=N/NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])O)C4=C(C=C5C(=C(C(=C(C5=C4O)/C=N/NC6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-])O)O)C(C)C)C,18528860,CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=C(C=C(C=C7C)C)C)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=C(C=C9)C(=O)N/N=C\C1=C(C=C(C=C1)C1=C2C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C5C=CC1=N5)C1=CC=C(C=C1)C(C)(C)C)C1=C(C=C(C=C1C)C)C)C=C4)C1=CC=C(C=C1)C(C)(C)C)N2)O)N3)C,101267698,CC(C)(C)C1=CC=CC(=C1O)C=[NH+]N(C=C2CC(=C)C=C(C2=O)C(C)(C)C)C3CCCCC3,88185508,C[C@H]([C@H](C(=O)N[C@H](C)C(=O)N(CC(=O)N1CCC[C@@H]1C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N)/N=C/C2=C(C(=CC=C2)O)O)NC(=O)[C@H]3CCCN3C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]4CCCN4C(=O)CCCCNC(=S)NC5=CC(=C(C=C5)C(=O)O)C6=C7C=CC(=O)C=C7OC8=C6C=CC(=C8)O)O,16158377,CCCN(CC(=O)N[N+](=CC1=CC(=C(C(=C1O)Br)O)Br)CCC)C2=CC3=CC=CC=C3C=C2,123177527
NIBR_Screeningdeck_2019,2_nitro_furans_and_pyrroles,"[O]~N([c;R1]1[c;H1;R1][c;H1][c;R1][n,o]1)~[O]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,40096,C1=CC=C(C=C1)C(=O)N2C3=C(C=C(C=C3)F)N=C2C4=CC=C(O4)[N+](=O)[O-],100976276,COC1=CC=C(C=C1)N/N=C\C2=CC=C(O2)[N+](=O)[O-],100978109,CN1C(=CC=C1[N+](=O)[O-])C(=O)[N+](=O)C(C(C(C(F)F)(F)F)(F)F)(F)F,100986085,C1C2([C@@H](C(=NN2C3=CC=CC=C3)C4=CC=C(O4)[N+](=O)[O-])C5=CC=CC=C5)C(=O)C6=CC=CC=C6O1,100992025,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C=C(C[C@H](O2)C3=CC=C(O3)[N+](=O)[O-])O[Si](C)(C)C(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C,100995932
NIBR_Screeningdeck_2019,2_pyridyl_N_hydroxy_imide,O=C1-[#6]~[#6]-C(=O)N1-O-c2naaaa2,1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,18,C1CC(=O)N(C1=O)OC2=C(C=C(C=N2)C(F)(F)F)Cl,1486829,CC(C)NC1=NC(=NC(=N1)NCC2CC2)ON3C(=O)CCC3=O,322698,C1=CC=C2C(=C1)C(=NN=C2ON3C(=O)C4=CC=CC=C4C3=O)NCC(=O)O,44157541,,,,
NIBR_Screeningdeck_2019,3_alpha_peptide_cycle,C1[C!r3!r4!r5!r6!r7!r8](=O)-NC[C!r3!r4!r5!r6!r7!r8](=O)NC[C!r3!r4!r5!r6!r7!r8](=O)N1,1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,188,C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC(=O)O,11198227,CC[C@@H](C)[C@@H](C(=O)O)NC(=O)CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)CC2=CC=C(C=C2)OP(=O)(O)O,56675166,CC[C@@H](C)[C@@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CCCCN)C(=O)[C@H](CC3=CC=C(C=C3)O)N,56675769,CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CO,58652449,C1=CC=C2C(=C1)C(=CN2)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC4=CNC5=CC=CC=C54)CO,58652442
NIBR_Screeningdeck_2019,3_consecutive_aliphatic_nitrogen,[N;!R]-[N;!R]-[N;!R],1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",11700,CCOC(=O)N=NN(C)N=NC(=O)OCC,100984231,CC(CCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)N(CCCNCCCN)[N]N=[N-],100985659,COC1=CC(=C(C=C1)CNNNC2=C(C=CC=C2OC)C(=N)N=C(CCCO)N)OC,129260115,CC(=O)NNNC1=C(C=CC=C1OC)C(=N)N2C=NC=N2,129260180,C/C=N/N/N=C\N=C,129263474
NIBR_Screeningdeck_2019,3_consecutive_aliphatic_nitrogen_subst,[N;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!r3;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!$(N-S(=O)(=O));!$(N-C=O)],1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",64078,CCOC(=O)N=NN(C)N=NC(=O)OCC,100984231,CC(CCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)N(CCCNCCCN)[N]N=[N-],100985659,CCOC(=O)C1=C2N=NNN2C(N=C1)(C3=CC=CC=C3)C(C#N)C(=O)OCC,100986371,CCOC(=O)C(=C)C[N+](CC=C)(N1CCCCC1)N2CCCCC2,100988964,C1CCN(C1)N(C2=CC=C(C=C2)C(C3=CC=C(C=C3)N(N4CCCC4)N5CCCC5)C6=CC=C(C=C6)N(N7CCCC7)N8CCCC8)N9CCCC9,100990233
NIBR_Screeningdeck_2019,3_halo_pyridazine_2_EWG,"[#7;R1]1[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]([F,Cl,Br,I])[#6][#6][#7]1",1,2,EXCLUDE,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",479,CCOCC1=C(C(=NN(C1=O)C)C(=O)N=C(NN)N(C)N)Cl,123757028,CN1C(=O)C(=C(C(=N1)C(=O)O)Cl)Cl,84075935,C1=C(C(=NNC1=O)C(=O)O)Cl,84075936,COC1=NN=C(C(=C1)Br)C(=O)O,84075938,CC1=CC(=C2C(=C1)C(=C(N=N2)C#N)Cl)C,131606840
NIBR_Screeningdeck_2019,3_halo_pyridazine_4_EWG,"[#7;R1]1[#6][#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6][#7]1",1,2,EXCLUDE,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",119,CC1=CN(C=N1)C2=C(C=C(C=C2)C(=O)C3=C(C=NN(C3=O)C(C)C4=CC=C(C=C4)F)Br)OC,68368684,C1=NNC(=O)C(=C1[N+](=O)[O-])Cl,84075860,COC1=NN=C(C(=C1C(=O)O)Br)OC,84075927,COC1=C(C(=CN=N1)Cl)C=O,84075930,C1=CC=C(C=C1)C(=O)C2=C(C(=NN=C2Br)Br)I,125475839
NIBR_Screeningdeck_2019,3_ring_unsaturated,"*1:,=*~*~1",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,33166,C1=CC2(C=CC1=O)C=C2,100975761,C1=CC2(C=CC1=O)C(=C2[N+](=O)[O-])[N+](=O)[O-],100975763,[2H]C1=C2C=CC=CC23C=C3C4=CC=CC=C14,100977273,[2H]C1=C2C=CC3C=C3C2=CC4=CC=CC=C14,100977276,CCN(CC)S(=O)(=O)C[C@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)C3=NC3,100981594
NIBR_Screeningdeck_2019,3_ring_with_2_heteroatoms,[!#6]1~[!#6]~*~1,1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,18554,C[C@@]12CC[C@@H](C1(C)C)C3(C24SS4)CCCC3,100975742,CC1(O[SiH2]1)C,100982690,B1(B(O1)Br)Br,100983563,B1BO1,100983564,B1(B(O1)C)C,100983565
NIBR_Screeningdeck_2019,4_hydroxy_phenyl_hydrazone,[#7]-N=!@C-c1ccc(-[OH])cc1,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,95,CC(C1=CC(=CC(=C1O)C(C)(C)C)/C=N/N=C/2\C3=CC=CC=C3C4=C2C=CC=C4C(=O)OCCOC5=CC=C(C=C5)C6(C7=CC=CC=C7C8=CC=CC=C68)C9=CC=C(C=C9)OCCOC(=O)C1=CC=CC\2=C1C1=CC=CC=C1/C2=N\N=C\C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)(C)C,23568280,CCOC(=O)COC1=C2CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)C(C)(C)C)CC5=C(C(=CC(=C5)C=NNC6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-])CC1=CC(=C2)C(C)(C)C)O)OCC(=O)OCC)C=NNC7=C(C=C(C=C7)[N+](=O)[O-])[N+](=O)[O-],119076910,CCCN(CC(=O)N[N+](=CC1=CC(=C(C(=C1O)Br)O)Br)CCC)C2=CC3=CC=CC=C3C=C2,123177527,C1=CC(=CC=C1N(C(=S)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC(=S)CCCOCCCC(=S)NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)NC(=S)N(C6=CC=C(C=C6)Cl)CC(=O)N/N=C/C7=CC(=C(C(=C7)Br)O)Br)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])CC(=O)N/N=C/C8=CC(=C(C(=C8)Br)O)Br)Cl,57908865,CCN(CC)CCC1=CC=C(C=C1)OP(=S)(N(C)/N=C\C2=CC=C(C=C2)OP3(=NP(=NP(=N3)(C)OC4=CC=C(C=C4)/C=N\N(C)P(=S)(OC5=CC=C(C=C5)CCN(CC)CC)OC6=CC=C(C=C6)CCN(CC)CC)(OC7=CC=CC=C7)OC8=CC=C(C=C8)/C=N\N(C)P(=S)(OC9=CC=C(C=C9)CCN(CP(=O)(O)O)CP(=O)(O)O)OC1=CC=C(C=C1)CCN(CP(=O)(O)O)CP(=O)(O)O)OC1=CC=C(C=C1)/C=N\N(C)P(=S)(OC1=CC=C(C=C1)CCN(C)C)OC1=CC=C(C=C1)CCN(CP(=O)(O)O)CP(=O)(O)O)OC1=CC=C(C=C1)CCN(C)C.CCN(CCC1=CC=C(C=C1)OP(=S)(N(C)/N=C\C2=CC=C(C=C2)O)OC3=CC=C(C=C3)CCN(CP(=O)(O)O)CP(=O)(O)O)CO[P+](=O)O.OP(=O)=O.OP(=O)=O.OP(=O)=O.OP(=O)=O,91414123
NIBR_Screeningdeck_2019,5_ring_acyl,"[#6]-C(=O)!@-[n;$(n1naaa1),$(n1anaa1)]1[n,c;!$(a=!@A)][n,c;!$(a=!@A)][n,c;!$(a=!@A)][n,c;!$(a=!@A)]1",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,40859,C1=CC=C(C=C1)C(=O)N2C3=C(C=C(C=C3)F)N=C2C4=CC=C(O4)[N+](=O)[O-],100976276,CC(=O)NC1=CN(C(=N1)C(=O)NC2=CN(C(=C2)C(=O)N3C=CN=C3)C)C,100978759,CC1=NC2=C(N1C(=O)C3=C(C=C(C=C3)CC4=CN(C5=CC=CC(=C54)C#C)C(=O)N(C)C)F)C=C[N+](=C2)[O-],100979323,C1OC2=C(O1)C=C(C=C2)CNCC(=O)N3C4=C(C=C(C=C4)C(=O)O)N=C3CCC5=CC=CC=C5,100985337,CC(=O)N1C(=NN=N1)C2=CC(=C(C=C2NCC3=CC=CS3)Cl)S(=O)(=O)N,129252605
NIBR_Screeningdeck_2019,9_10_diphenyl_anthracene,c1(-c2ccccc2)c3ccccc3c(-c4ccccc4)c5ccccc51,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,50931,CC1=CC(=C(C(=C1)C)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=C(C=C5)COC6C[C@@H]7C[C@H]6C=C7)C,100994182,C1=CC=C(C=C1)C2=C3C=C(C(=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5)C(=O)O)C6=C7C=C(C(=O)C=C7OC8=CC(=C(C=C86)F)O)F,100997455,C1=CC=C(C=C1)C2=CC=CC=C2C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC=CC7=C6C=CC=C7C8=CC=CC9=C8C=CC1=C9C2=CC=CC=C2O1,129254626,C1=CC=C(C=C1)C2=CC(=CC=C2)C3=C4C=C(C=CC4=C(C5=C3C=CC(=C5)C6=CC=C(C=C6)C7=NC8=CC=CC=C8N7C9=CC=CC=C9)C1=CC=CC(=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC2=CC=CC=C2N1C1=CC=CC=C1,129256953,C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC(=CC4=C(C5=CC=CC=C53)C6=CC7=CC=CC=C7C=C6)C8=CC=C(C=C8)C#N,89026919
NIBR_Screeningdeck_2019,acetal_aminal_acyclic,"[O,S&v2,N]-!@[#6;$(C=O),X4]-!@[O,S&v2,N]",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,7775806,COC(C[C@H](CCC#CC[Si](C)(C)C)C1=CC=CC=C1)OC,100975403,CCN(CC)C[NH+]=C(C=C)O,100975415,CC(=C)C(=[NH+]CN(C)C)O,100975417,C[C@@]12[C@@]3(CCC(=O)N3[C@H](CO1)CC4=CC=CC=C4)C5=CC(C=CC5=N2)(OCC(F)(F)F)OCC(F)(F)F,100975466,COC1=CC(=NC(=N1)N(C2=C(C=CC(=N2)C(F)(F)F)C(=O)OC)C(=O)N)OC,100975558
NIBR_Screeningdeck_2019,acetal_aminal_cyclic,"[O,N]-!@[C;X4;!$(CC(-[OH])C(-[OH])C-[OH])]-@[O,N]",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,1081391,C[C@H]1CC[C@H]2C([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C(C)C)O)C)O)O)O)(C)O,100975477,C[C@@H]1[C@@H]2C=C[C@](O2)([C@@H](C1=O)C)O[Si](C)(C)C(C)(C)C,100975524,CC(=O)OCCCN1[C@H]([C@H](CC1=O)OC(=O)C)O,100975540,B1(OC(C(O1)(C)C)(C)C)/C=C(/COC2CCCCO2)\[Si](C)(C)C3=CC=CC=C3,100975649,C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\C=C(/C)\Cl)/Cl)\O)/C4=O)CC(=O)N)O)O)O)O,100975898
NIBR_Screeningdeck_2019,acetyl_urea,C(=O)!@N!@C(=O)[#7],1,1,FLAG,0,0,Inpharmatica,filter groups that are generally undesirable during drug design,literature,Inpharmatica Inc. http://www.inpharmatica.co.uk/,231887,CC(=C)C(=O)NC(=O)N[C@@H]1C[C@@H]([C@H](C1)O)CO,100982685,C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)NC(=O)N3[C@@H](CC4=CC=CC=C43)C(=O)N,100992529,CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)N(C(=O)C)C(=O)NC(C)C,129252573,CC(C)N(C(=O)C)C(=O)N(C)C(=O)C,129252606,CC(CNC(=O)NC(=O)CN1CCCC(C1)C2=NC3=CC=CC=C3S2)(F)F,129254488
NIBR_Screeningdeck_2019,acid_anhydride_acyclic,"O=[C,P!$(P(~O)(~O)(~O)O),N,S]!@O!@[C,P,N,S]=O",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,70049,C1CC(SC(=O)C1)C(=O)OC(=O)C(F)(F)F,100976740,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C,100976741,CC(C)(C)C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)NC(=O)C[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(=O)C3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OCC1=CC=CC=C1,100976747,CCOC(=O)OC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)C4=CC=CC=C4C(=O)OC(=O)OCC,100976936,CCCCCCCC/C=C/CCCCCCCC(=O)OP(=O)(OC(=O)CCCCCCC/C=C/CCCCCCCC)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)OP(=O)(OC(=O)CCCCCCC/C=C/CCCCCCCC)[O-].[Cd+2],100982955
NIBR_Screeningdeck_2019,acid_anhydride_cyclic,"O=[#6,P!$(P(~O)(~O)(~O)O),#7,#16]@[#8]@[#6,#15,#7,#16]=O",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,36370,CCOCC[C@H]1C(=O)OC(=O)N1,100976209,C1=CC=C2C(=C1)/C(=C\3/C(=NSS3)Cl)/C(=O)OC2=O,100977701,CCCCCCCC[C@@H]1C=C2[C@@H]([C@@H]([C@H]1CCO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C6=C(CC27COC(OC7)(C)C)C(=O)OC6=O)OCC8=CC=C(C=C8)OC,100981464,C1=CC(=C(C=C1CC2C(=O)OC(=O)N2)O)O,100982869,C1C[C@@H]2[C@@H](CC3=C([C@H](C1)[C@H]2O)C(=O)OC3=O)O,100983022
NIBR_Screeningdeck_2019,acid_anhydrides_2,"[#6]C(=O)!@OC(=!@[N,O])[#6]",1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,35131,C1CC(SC(=O)C1)C(=O)OC(=O)C(F)(F)F,100976740,C[C@H](CC1=CC2=C(C=C1)OC(O2)(C(=O)OC(=O)CC(C)(C)C)C(=O)OC(=O)CC(C)(C)C)NC[C@@H](C3=CC(=CC=C3)Cl)O,100983631,CCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](C)O,100991661,CCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCC)OCCCCCCCCCC)C(=O)OC(=O)C2=CC(=C(C(=C2)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC,100992844,C1=CSC(=C1)/C=C/C(=O)OC(=O)/C=C/C2=CC=CS2,100994517
NIBR_Screeningdeck_2019,acid_count_3,"[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH]",1,2,EXCLUDE,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",105329,C=C(C(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=C(C=CC(=C4)NC(=O)C(=C)Br)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Br,100975579,CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(C(=C(N5)C=C1N2)C=CN=O)(C)O)C)CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=C3C)CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C=C,100976168,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(NC(=O)N=C54)N)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=CC(=NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C(NC(=O)N=C19)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(NC(=O)N=C21)N)OP(=O)(O)O,100976561,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)OS(=O)(=O)O,100977202,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC,100978293
NIBR_Screeningdeck_2019,activated_4membered_ring,"[#6]1~[$(C(=O)),$(S(=O))]~[O,S,N]~[$(C(=O)),$(S(=O))]1",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",2761,CC1(C(=O)N(S1(=O)=O)CC2=CC(=CC(=C2)C(=S)N)F)C,81539709,CC1(C(=O)N(S1(=O)=O)CC(=O)NCC#C)C,81543006,CC1CCC(CN1)N2C(=O)C(S2(=O)=O)(C)C,81546085,CC1(C2=CC3(C1(CC2)C)C(=O)OC3=O)C,87597429,CC1(C(=O)N(S1(=O)=O)C2=C(C=CC(=C2)C#N)Cl)C,80406603
NIBR_Screeningdeck_2019,activated_S_or_O_in_3_ring,"C1~[O,S]~[C,N,O,S]1[a,N,O,S]",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",45330,C1=CC(=C(C=C1Cl)C2C(O2)(C#N)C#N)Cl,100975698,CC1=CC=C(C=C1)[C@@H]2[C@@](O2)(C#N)C(=N)OCC(C)C,100975699,CC[C@@]1([C@@](O1)(C#N)C(=N)OC)C2=CC=CC=C2,100975713,COC(=N)C1([C@H](O1)C2=CC=C(C=C2)Cl)C(=N)OC,100975719,CC1=CC2=CC3=C(C(=C2C(=N1)OC)OC)[C@@]45[C@H](CC[C@@]4(O5)CC3)OC(=O)C6C7CCC(C6=O)(C7(C)C)C,100978771
NIBR_Screeningdeck_2019,acyclic_enolate,C=[C!r]O,1,0,ANNOTATION,0,0,Brenk,"Unwanted functionalities like potentially mutagenic groups, unfavourable pharmacokinetic properties, reactive groups, or compounds which are likely to interfere with typical HTS assays",literature,"Brenk, R.; Schipani, A.; James, D.; Krasowski, A.; Gilbert, I. H.; Frearson, J.; Wyatt, P. G. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem 2008, 3, 435– 444, DOI: 10.1002/cmdc.200700139",699796,CC1=CC2=C(C(=C1)OCC3CCCCC(CCCCC4=CC=C(C=C4)C5(CCN(CC5)C(=O)C)C6=CC=C(C=C6)OCC7=CC(=CC(=C7)C(C)(C)C)COC8=CC=C(C=C8)C9(CCN(CC9)C(=O)C)C1=CC=C(C=C1)OCC1=CC(=CC(=C1)C(C)(C)C)CO3)CO2)S/C=C(/C1=CC=[N+](C=C1)CC1=CC=C(C=C1)Cl)\[O-],100975469,CC/C=C(\C1=CC=CC=C1)/O[Si](CC)(CC)CC,100975521,C=COC1=C2C=CC=CC2=NC3=CC=CC=C31,100975634,C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\C=C(/C)\Cl)/Cl)\O)/C4=O)CC(=O)N)O)O)O)O,100975898,CC(C)(C)[Si](C)(C)OCC/C(=C(\C1=CC(=C(C=C1)OC)OC)/O)/C(=O)OC,100975972
NIBR_Screeningdeck_2019,acyclic_cyanohydrin,"N#C[C;R0;X4]O[!$(O=[C,S])] ",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,62692,CCC[C@H](C#N)OS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-],100977703,CCCC[C@](C)(C#N)OS(=O)(=O)C,100977714,C(CCCOCC#N)CCOCC#N,100978017,CCCCC#C[C@@H]1CCC[C@@H]1OCC#N,100979939,CCCCCCO[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)OCC#N)NC(=O)C,100983988
NIBR_Screeningdeck_2019,acyclic_enolate,[O-]-[C;R0]=[C;R0] ,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,25244,CC1=CC2=C(C(=C1)OCC3CCCCC(CCCCC4=CC=C(C=C4)C5(CCN(CC5)C(=O)C)C6=CC=C(C=C6)OCC7=CC(=CC(=C7)C(C)(C)C)COC8=CC=C(C=C8)C9(CCN(CC9)C(=O)C)C1=CC=C(C=C1)OCC1=CC(=CC(=C1)C(C)(C)C)CO3)CO2)S/C=C(/C1=CC=[N+](C=C1)CC1=CC=C(C=C1)Cl)\[O-],100975469,CCOC(=C(C)[P+]([O-])(OCC)OCC)[O-],100976000,C/C=C(/[C@H](C)O[Si](C)(C)C(C)(C)C)\[O-].[Cl-].[Cl-].[Cl-].[Ti+4],100976128,CCOC(=C(C(C1=CC=CC=C1OC)O)[N+]#N)[O-],100976230,CCOC(=C(C(C1=CC=C(C=C1)OC)OC(=O)NS(=O)(=O)C2=CC=C(C=C2)C)[N+]#N)[O-],100976245
NIBR_Screeningdeck_2019,acyclic_N-C-N,N-!@[CX4]-!@N,1,0,ANNOTATION,0,0,LINT,"reactive groups and compounds or functionalities that have been shown to be mutagenic or carcinogenic, or tend to give false positives in high-throughput screens",literature,"Blake, J. F. Identification and evaluation of molecular properties related to preclinical optimization and clinical fate. Med. Chem. (Sharjah, United Arab Emirates) 2005, 1, 649– 655, DOI: 10.2174/157340605774598081",202850,CCN(CC)C[NH+]=C(C=C)O,100975415,CC(=C)C(=[NH+]CN(C)C)O,100975417,C(N)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],100975684,C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])F,100975688,CC(C)(C=O)[C@@](C(=O)OC)(N)NC1(C2=CC=CC=C2C3=CC=CC=C31)C4=CC=CC=C4,100975760
NIBR_Screeningdeck_2019,acyclic_nitroamino,[N;R0](~N)~O ,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,54235,CC(=O)OCN(CC(OC)OC)N=O,100977059,CC(N(CC1=CC=CC=C1)N=O)OC(=O)C,100977061,CCC(N(C(C)(C)C)N=O)OC(=O)C,100977065,COCCN(COC(=O)CCl)N=O,100977083,CC(C)C(N(C)N=O)OC(=O)COC,100977085
NIBR_Screeningdeck_2019,acyl_cyanide,O=CC#N,1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,5443,CCCCCCCC/C=C\CCCCCCCC(=O)C#N,129267688,CCCC(C)(C(=O)C#N)N(C)C(CC1=CC=CC=C1)C(=O)OC,87577437,C(C(=O)C#N)NCC(=O)C#N,87591505,C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N.C1=CC(=C(C(=C1)Cl)Cl)C(=O)C#N,87593535,C1CC(C1)NC(=O)C#N,87598971
NIBR_Screeningdeck_2019,adjacent_ring_double_bonds,[*;R]=[*;R]=[*;R],1,0,ANNOTATION,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,24752,C1=C=C[N]C=N1.[Cl-].[Cl-].[Ce],100976787,CC(C)(C)OC1=C=CN=C([N]1)OC(C)(C)C.[Cl-].[Cl-].[Ce],100976788,[2H]C1=C2C=CC=CC2=C=CC3=CC=CC=C13,100977274,[2H]C1=C2C=CC=CC2=CC3=C=CC=CC=C13,100977275,C1C2=CC=CC3=C=C[CH-]C(=C23)C=C1C4=CC(=CC=C4)C5C=CC6=CC=CC7=CC=[C+]C5=C76,100978458
NIBR_Screeningdeck_2019,aldehyde_aliphatic,"[#6;X4;!$([C;H](O)-[C;H](O)-[C;H](O))]-[C;H1]=[O,S]",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,319422,C[Si](C)(C)CC#CCC[C@@H](CC=O)C1=CC=CC=C1,100975400,CC(C)(C=O)[C@@](C(=O)OC)(N)NC1(C2=CC=CC=C2C3=CC=CC=C31)C4=CC=CC=C4,100975760,CCOC(=O)C(C=O)C1=CC=C(C=C1)[N+](=O)[O-],100976181,CCOC(=O)C(/C=C/C1=CC=CC=C1)C=O,100976182,C1=CC(=CC=C1CCCCCC=O)C=O,100976460
NIBR_Screeningdeck_2019,aldehyde_aromatic,"[#6;X3,X2]-[#6;H1]=[#8,#16&v2]",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,545963,CN1C(=O)C(=C(NC1=O)N=[N+]=[N-])C=O,100975554,CCOC(C#C/C=C/C#CC=O)OCC,100975881,CCOC(=O)C1(C=C(O[C@@H]([C@@H]1/C=C/C=O)COC(=O)C)C)C(=O)OCC,100975916,C[Si](C)(C)/C=C/CC(=C)C=O,100975940,CCN(C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)C=O)CC3=CC=CC=C3CN(C4=CC=C(C=C4)/C=C/C5=CC=C(C=C5)C=O)CC,100976112
NIBR_Screeningdeck_2019,aldimin_acyclic,"[C;H1&$([#6]-[#6]),H2]=!@N-[*;!#7;!#8]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,244121,CC1=CC=C(C=C1)S(=O)(=O)N=C/C(=C/C2=CC=CC=C2)/C,100976147,C[C@@H]1OC[C@H]([C@@H](O1)C=[N+](CC2=CC=CC=C2)[O-])O,100976572,CCN1C=C(C=N1)N=CC2=CC=C(C=C2)OC,100977200,CC1=C(N=CN1)CC=NCC(CN=CCC2=C(NC=N2)C)O,100977469,CCO[P+](C(C)(C)[N+](=CC1=CC=C(C=C1)C)[O-])([O-])OCC,100978530
NIBR_Screeningdeck_2019,alkyl_chain_CH2_count_10,[C;R0;X4]!@[CH]!@[CH]!@[CH]!@[CH]!@[CH]!@[CH]!@[CH]!@[CH]!@[CH]!@[CH] ,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,7781,CCOC(=O)/C=C/C=C/C=C/C=C/C=C/CC(C1=CC=CC=C1)O,100986142,CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)NCCC1=CNC2=C1C=C(C=C2)O,100913582,C(C(C(C(C(C(F)F)F)F)F)F)(C(C(C(C(C(C(C(C(C(C(C(O)(O)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)F)F)F)F,87584151,CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)([O-])OCC[N+](C)(C)C,87594743,CCC(C)C(C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C)N=O,89030417
NIBR_Screeningdeck_2019,allene,C=C=C,1,1,FLAG,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,56147,C[Si](C)(C)C=C=C1[C@@H]([C@H]([C@H]([C@@H]([C@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O,100975399,CC1(C[C@H](CC1=C=C)C2=CC=CC=C2)O,100975402,C[Si](C)(C)[C]=C=C.[Zn].[Br-],100975936,CCOC(C)OCC(=C=C(CO)[P+]([O-])(OCC)OCC)C,100976489,C1=C=C[N]C=N1.[Cl-].[Cl-].[Ce],100976787
NIBR_Screeningdeck_2019,allyl_terminal,"[#8,#7&v3,#16&v2]-[CH2]-[CH]=[CH2]",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,853747,C=CCO[C@H]1C[C@H](C(C1)(CO)CO)O,100975442,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)NC(=O)C[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC=C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100976742,C=CCOCCOCCOCCC1=CC=C(C=C1)C2=NC3=C(C=CC4=C3N=C(C=C4)C5=CC(=CC=C5)C6=NC7=C(C=CC8=C7N=C(C=C8)C9=CC=CC(=C9)C1=NC3=C(C=CC4=C3N=C(C=C4)C3=CC=C(C=C3)CCOCCOCCOCC=C)C=C1)C=C6)C=C2,100976862,COC1=CN(C=C1OC)CC=C,100977367,C=CCOC1=CN(C=C1OCC=C)CC2=CC=CC=C2,100977369
NIBR_Screeningdeck_2019,alpha_chloro_amides_esters_amidines,"Cl[C;H2]C([H,NH2,OCH3])=[NH,O]",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,27863,C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CCl)NC=O,100978012,CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)C)Br)C(C(=O)CCl)O)OC(=O)C,100982501,CCCCCCCCCCCC1C2=CC(=C(C=C2CCNC(=O)CCl)CCNC(=O)CCl)C(C3=CC(=C(C=C3CCNC(=O)CCl)CCNC(=O)CCl)C(C4=C(C=C(C(=C4)C(C5=C(C=C(C1=C5)CCNC(=O)CCl)CCNC(=O)CCl)CCCCCCCCCCC)CCNC(=O)CCl)CCNC(=O)CCl)CCCCCCCCCCC)CCCCCCCCCCC,100991530,CC(C)C[C@H](NC(=O)CCl)[P+]([O-])(OC(C)C)OC(C)C,100991627,CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl)NC(=O)[C@H](CCCN=C(N)N)N,100999550
NIBR_Screeningdeck_2019,alpha_cyano_acrylamides,O=C(N)[C;X3]C#N,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,265308,CCN(C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)/C=C(/C(=O)NC3C(CCCC3)C)\C#N)CC4=CC=CC=C4CN(C5=CC=C(C=C5)/C=C/C6=CC=C(C=C6)/C=C(/C(=O)NC7C(CCCC7)C)\C#N)CC,100976114,C1=CC=C(C=C1)C#C/C=C(\C#N)/C(=O)NC2=CC=CC=C2,100985108,CCCCN1C(=O)/C(=C/C=C/2\C(C3=CC=CC=C3N2CCC)(C)C)/C(=C(C1=O)C#N)C,100996261,CC(C)(C(=C(C#N)C(=O)N1CCCCC1)N2C=NC3C2=CC=NC3)C(=O)N4CCN(CC4)C5COC5,129259736,C1CCN(CC1)C(=O)C(=C(C(CCO)CCO)N2CNC3=C2C=CN=C3)C#N,129259739
NIBR_Screeningdeck_2019,alpha_halo_amine,"[F,Cl,Br,I,$(O(S(=O)(=O)))]-[CH,CH2;!$(C(F)(F))]-[N,n]",1,0,ANNOTATION,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",51416,C[C@@H]1C[C@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3C(=CC4)COC(=O)[C@@]1(O2)C)CCl)C,100976534,C[N+](C)(CC=C)CI,100982507,CC(C)(C)OC(=O)C(N1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3)F,100992499,[C-]#[N+][C@H](C#N)F,100992541,C[C@@H](CNCCCCNN1CN(SC1Cl)F)N,129251398
NIBR_Screeningdeck_2019,alpha_halo_EWG,"[$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-])]-[CH,CH2]-[Cl,Br,I,$(O(S(=O)(=O)))]",1,2,EXCLUDE,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",8783,CCC[C@H](C#N)OS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-],100977703,CC1=CC=C(C=C1)S(=O)(=O)O[C@H]([C@H](CC(=C)C)O)C(F)(F)F,100987257,C1=CC(=C(C=C1F)OCC(C(F)(F)F)Br)Br,81530627,C1=CC=C(C=C1)CC(C#N)(C(C#N)Cl)O,87581830,CC(C)(C)OC(=O)N1CCC(CC1)(COCCC2=CC(=CC3=C(NN=C23)C(C(F)(F)F)Cl)C(C(F)(F)F)Cl)C4=CC=C(C=C4)F,87596060
NIBR_Screeningdeck_2019,alpha_halo_heteroatom,"[N,n,O,S;!$(S(=O)(=O))]-[CH,CH2;!$(C(F)(F))][F,Cl,Br,I,$(O(S(=O)(=O)))]",1,0,ANNOTATION,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",116621,C[C@@H]1C[C@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3C(=CC4)COC(=O)[C@@]1(O2)C)CCl)C,100976534,C[C@@]1([C@H]([C@@H](O[C@H]([C@@H]1SC2=CC=CC=C2)F)CF)O)[N+](=O)[O-],100977678,CCN(CC)C(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F,100977954,CC1=CC=C(C=C1)S(=O)C[C@H](OC(=O)C)Cl,100979583,C[Si](C)(C)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1Cl)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4,100980822
NIBR_Screeningdeck_2019,alpha_peptide,C[C!r3!r4!r5!r6!r7!r8!r9](=O)-NC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC,1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,521704,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)/C=N\OCC5=CC=C(C=C5)C6=CC=CC=C6,100975351,CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CS)CS)CC2=CC=CC=C2,100975529,CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CC3=CC=C(C=C3)F)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)C,100976096,CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N([C@@H](C(=O)N[C@H](C(=O)NCCC(=O)N[C@H](C(=O)N([C@H](C(=O)NCCC(=O)N1)[C@H](C)CC)C)CC(C)C)C(C)O)[C@H](C)CC)C)CC(C)C)C)C(C)C)C,100976569,C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)O)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C,100976806
NIBR_Screeningdeck_2019,amide_acyclic_count_2,[#6]-[NH]-!@[C;$(C-[#6])]=O,2,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,3870405,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)/C=N\OCC5=CC=C(C=C5)C6=CC=CC=C6,100975351,CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CCN,100975526,C=C(C(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=C(C=CC(=C4)NC(=O)C(=C)Br)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Br,100975579,CCCCCCCCCCCCCCC(C(=O)O)OC1=CC=CC=C1OCC(=O)NCCNC(=O)COC2=CC=CC=C2OC(CCCCCCCCCCCCCC)C(=O)O,100975668,C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)O)N,100975879
NIBR_Screeningdeck_2019,amidines,N=C(-[#6])N,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,1241677,CC1(C([N+](=C(N1[O-])C2=CC=C(C=C2)C3=CSC(=C4SC5=C(S4)SCCS5)S3)[O-])(C)C)C,100976070,CC1=C(C(=CC=C1)C)NC2=[N+](CC=C2C3=CC=CC=C3)C(C)C,100976152,CC1=C(C(=[N+](C1)C(C)(C)C)NC(C)(C)C)C2=CC=CC=C2,100976155,CCCCCCCCCCCC1=NCCN1CCNC(=O)CCC(=O)O,100976443,CC1(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N=CN=C3C(=C(NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])[O-])N=CN3[C@H]5[C@H]6[C@@H]([C@H](O5)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)OC(O6)(C)C)CO)C,100976468
NIBR_Screeningdeck_2019,amino_acid,[NH2][CX4]C(=O)O,1,0,ANNOTATION,0,0,LINT,"reactive groups and compounds or functionalities that have been shown to be mutagenic or carcinogenic, or tend to give false positives in high-throughput screens",literature,"Blake, J. F. Identification and evaluation of molecular properties related to preclinical optimization and clinical fate. Med. Chem. (Sharjah, United Arab Emirates) 2005, 1, 649– 655, DOI: 10.2174/157340605774598081",300332,[2H]C([2H])([2H])OC(=O)[C@H](CC1=CC=CC=C1)N([2H])[2H],100975734,CC(C)(C=O)[C@@](C(=O)OC)(N)NC1(C2=CC=CC=C2C3=CC=CC=C31)C4=CC=CC=C4,100975760,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H](C(=O)O)N)CO)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)N)O)C(=O)O)O)O,100976162,C1[C@H](C[NH2+][C@]1(C2=CC=CC=C2)C(=O)O)S(=O)(=O)O,100977749,C[C@]1(C[C@H](C[NH2+]1)C(=O)OC(C)(C)C)C(=O)O,100977750
NIBR_Screeningdeck_2019,amino_acridine,c:1:c:2:c(:c:c:c:1):n:c:3:c(:c:2-[#7]):c:c:c:c:3,1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",11231,CCSSCCCCCCCCCCC(=O)OCCCCCCNC(=S)NC1=C2C=CC=CC2=NC3=CC=CC=C31,100986594,CCS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C,12312390,CC1=CC=CC2=C1N=C3C=C(C=CC3=C2NC4=C(C=C(C=C4)NS(=O)(=O)C)OC)[N+](=O)[O-].Cl,12323851,CN(C)CCCCNC(=O)C1=CC=CC2=C(C3=CC=CC=C3[NH+]=C21)N,44383058,C1=CC=C(C(=C1)/C=C\C(=O)O)NC2=C3C=CC=CC3=NC4=CC=CC=C42,44383193
NIBR_Screeningdeck_2019,amino_glycoside_streptamine,"N-!@C(CC1-!@N)C(-!@OC2OCCCC2)C(-!@O)C1-!@OC3CCC-,=CO3",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,6221,CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)O)O)O,100997456,CC([C@@H]1CC[C@H]([C@@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N,100923612,CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N.CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N.OSO.OS(=O)(=O)O.OS(=O)(=O)O,134686831,CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O.CN[C@H]1[C@H]([C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O.C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N.C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)N)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N.C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N.C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CNC(=O)N)O)N)N.C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)NC(=O)N)N.C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N.C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)N)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N.C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N,134687631,C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N=[N+]=[N-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN=[N+]=[N-])OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)O[C@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CN=[N+]=[N-])OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)N=[N+]=[N-],11194139
NIBR_Screeningdeck_2019,amino_naphtalimide,c1(N)ccc(C(=O)NC3(=O))c(c3ccc2)c21,1,1,FLAG,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,4972,CCN(CC)CCNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)CCN4CCOCC4,100989731,CN(C1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)OS(=O)(=O)C(F)(F)F)C4=C5C=CC=C6C5=C(C=C4)C(=O)N(C6=O)OS(=O)(=O)C(F)(F)F,129270460,C1CCN(CC1)C2=C3C=CC=C4C3=C(C=C2)C(=O)N(C4=O)OSC(F)(F)F,129270779,CN\1C2=CC=CC=C2S/C1=N\N3C(=O)C4=C5C(=C(C=C4)N=CC6=CC=[N+](C=C6)CCO)C=CC=C5C3=O.[Br-],87590951,CC1=C(SC(=[N+]2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O)N1C)C.COS(=O)(=O)[O-],87591216
NIBR_Screeningdeck_2019,aminothiazol,N-c1nc[cH]s1,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,673041,CN(C)CCC(=O)NC1=NC=CS1,100975755,CC1=CSC(=N1)NC(=O)CCN2CCCC2,100975756,C[C@@H](C(=O)NC1=NC(=CS1)/C(=N\OC)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O)N,100984823,CCCCCCCCCCCCN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3,100987842,C1=CC(=CC(=C1)[N+](=O)[O-])NN=NC2=NC=CS2,100988398
NIBR_Screeningdeck_2019,aminothiophene_dioxides,[#6](-[#6](-[#7])=[#6]1)=[#6]-[#16]1(=[#8])=[#8],1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,96,CC1=C(S(=O)(=O)C=C1[N+](=O)[O-])[N+](=O)[O-],14247321,C1=CC=C(C=C1)NNC2=CS(=O)(=O)C=C2,1861447,CCOC(=O)C1=C2C(=C(S1(=O)=O)C(=O)OCC)NC3=CC=CC=C3N2,13737930,CC#CC1CC2=C(C(=CS2(=O)=O)NC3=CC(=C(C=C3)Cl)[C@@]4(CC(=O)N(C(=N4)N)C)C)N=C1,122647948,C1=CC=C(C=C1)C2=C(C(=C(S2(=O)=O)C3=CC=CC=C3)O)NC4=CC(=CC=C4)Cl,134096002
NIBR_Screeningdeck_2019,aniline_alkyl_ene,c:1:c:c-2:c(:c:c:1)-[#6]-3-[#6](-[#6]-[#7]-2)-[#6]-[#6]=[#6]-3,1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",31835,C1CCN(CC1)C(=O)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@H]3C=CC4)C5=C(C=C(C=C5)Cl)Cl,42228108,COC1=C(C=C(C=C1)[C@H]2[C@@H]3CC=C[C@H]3C4=C(N2)C=CC(=C4)S(=O)(=O)NC5=CC=C(C=C5)C(=O)O)[N+](=O)[O-],100904692,C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C4=CC=CC=C4C=C3)C5=CC(=CC=C5)NC(=O)C6=CC=CC7=CC=CC=C76,100911001,CC1=C(C2=C(O1)C=C(C(=O)C2=O)Br)C(=O)OCOC(=O)C3C4CC=CC4C5=C(N3)C(=CC=C5)I,89033662,CC(=O)C1=CC2=C(C=C1)NC[C@@H]3[C@H]2C=CC3,68364299
NIBR_Screeningdeck_2019,aniline_no_alkyl,"c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[$([#8]),$([#7]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#7](-[#1])-[#1]",1,1,FLAG,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",114190,C1=CC(=CC=C1N)OC2=CC=C(S2)C(=O)C3=CC=C(S3)OC4=CC=C(C=C4)N,100976310,C[C@@H]([C@@H]1C/C=C\C(=O)N[C@@H](C(=O)NCC(C(=O)O[C@H](C(=O)O1)CC(C)C)(C)C)CC2=CC=C(C=C2)N)[C@@H]3[C@H](O3)C4=CC=CC=C4,100980195,CC(C)(C)C1=C(C=CC(=C1)CNC2=CC=C(C=C2)N)O,100980443,C[N+]1=CC=C(C=C1)C=NC2=CC=C(C=C2)N,100982600,C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=C(C=C3)NC4=CC=C(C=C4)NC5=CC=C(C=C5)NC6=CC=C(C=C6)N,100983745
NIBR_Screeningdeck_2019,ansa_aromatics,a1aa2aaa1-*-*-a3aaa(-*-*-2)aa3,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,3475,C1CC2=CC(=C(CCC3=CC=C1C=C3)C=C2)C4=CC=CO4,100979999,C1CC2=CC(=C(CCC3=CC=C1C=C3)C=C2)COC4=C(C(=CC=C4)Cl)C5=C6C=CC(=C(C7=NC(=C(C8=CC=C(N8)C(=C9C=CC5=N9)C1=C(C=CC=C1Cl)OCC1=C2CCC3=CC=C(CCC(=C1)C=C2)C=C3)C1=C(C=CC=C1Cl)OCC1=C2CCC3=CC=C(CCC(=C1)C=C2)C=C3)C=C7)C1=C(C=CC=C1Cl)OCC1=C2CCC3=CC=C(CCC(=C1)C=C2)C=C3)N6,100915687,C[Ge](C)(C)C1=C2CCC3=CC(=C(CCC(=C1)C=C2)C=C3)[Ge](C)(C)C,100923678,C1CC2=C(C=C(CCC3=C(C=C1C=C3)P)C=C2)P(C4=CC=CC=C4)C5=CC=CC=C5,89029279,COC(NC(CCSC)C(=O)N1C2CCCCC2CC1C3=NC4=C(N3)C=C(C=C4)C5=C6CCC7=CC=C(CCC(=C5)C(=C6)C8=CC9=C(C=C8)N=C(N9)C1CC2CCCCC2N1C(=O)C(CCSC)NC(=O)OC)C=C7)O,123762552
NIBR_Screeningdeck_2019,anthracen,c12ccccc1cc3ccccc3c2,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,148377,COC1=C2C(=CC3=CC4=C(C=C(C5=C(C=CC(=C45)OC)OC)C6=CC=CC=C6)C=C3C2=C(C=C1)OC)C7=CC=CC=C7,100976273,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC1=C2C3=CC=CC4=C3C(=CC=C4)C5=CC=CC(=C52)C=C1)OC(=O)CCCCCCCCCCCCCCCCC,100976824,[Li].CO[CH]C1=CC=CC2=CC3=CC=CC=C3C=C21,100977265,C1C2=CC3=CC=CC4=CC5=C6C7=C(C5)C8=C9C5=C(C8)C=C8C=CC=C%10C8=C5C5=C8C9=C7C(=C2C6=C43)C1=C8CC5=C%10,100977423,C1CC2=C3C1=CC4=C5C3=C6C7=C8C(=C9CCC1=C9C3=C8C8=C(CCC2=C86)C2=C3C(=C1)CC2)CCC7=C5CC4,100977426
NIBR_Screeningdeck_2019,anthracen_diels_alder_adduct,C14-c2c(cccc2)-C(-[#6]~[#6]-1)-c3c(cccc3)-4,1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,31547,C1=CC=C2C=C3C4C5C(C(C3=CC2=C1)C6=CC7=CC=CC=C7C=C46)C(=C(C(=C5Br)Br)Br)Br,100979507,C1=CC=C2C3[C@@H]([C@H](C(C2=C1)C4=CC=CC=C34)COC(=O)C5=CC=C(C=C5)[N+](=O)[O-])COC(=O)C6=CC=C(C=C6)[N+](=O)[O-],100981342,C1CC2C3=C(C24C1C5=C4C6=C(C=C5)C7C8=CC=CC=C8C6C9=CC=CC=C79)C=CC1=C3C2C3=CC=CC=C3C1C1=CC=CC=C21,100984566,C1C2=CC=C(COC3=CC4=C(C=C3)[C@@H]5C6=C([C@H]4C(=C5C(=O)O)C(=O)O)C=CC(=C6)OCC7=C(C=C(COC8=CC9=C(C=C8)[C@@H]3C4=C([C@H]9C(=C3C(=O)O)C(=O)O)C=CC(=C4)O1)C=C7)C(=O)O)C=C2,100986632,CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C9=CC=C(C=C9)C1=CC(=O)C2=C(C1=O)[C@H]1C4=CC=CC=C4[C@@H]2C2=C(C=CC(=C12)OC)OC)N3,100994168
NIBR_Screeningdeck_2019,anthranil_one,"c:1:c:c:c:c(:c:1-[#7&!H0;!H1,!$([#7]-[#6]=[#8])])-[#6](-[#6]:[#6])=[#8]",1,1,FLAG,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",35164,CCOCCOC1=NC(=O)NC(=N1)NC2=C(C(=C(C(=C2C)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O)C)S(=O)(=O)O)C,100979431,CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)N=[N+]=[N-],100982952,CN(C)CC[NH2+]C1=C2C(=C(C=C1)NCC[N+](C)(C)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O,100999333,COC1=CC=CC=C1C2=NOC(=N2)CNC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4,133734403,C1=CC(=C(C2=C1C(=O)C3=C(C2=O)C=CC(=C3N)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+],100915448
NIBR_Screeningdeck_2019,anthrones,"[#6]2=,:[#6]3-,:[#6]4=,:[#6](-,:[#6]=,:[#6]-,:[#6]=,:[#6]4)-,:[#6](=O)-,:[#6]4=,:[#6]3-,:[#6](=,:[#6]-,:[#6]=,:[#6]4)[#7]-,:[#6]2=O",1,2,EXCLUDE,0,0,schorpp,"related to PAINS filter, identify promiscuious binders in alpha screen assays",literature,"Schorpp, K., Rothenaigner, I., Salmina, E., Reinshagen, J., Low, T., Brenke, J. K., et al. (2014). Identification of small-molecule frequent hitters from AlphaScreen high-throughput screens. Journal of biomolecular screening, 19(5), 715-726",1667,CC1=C(C=C(C=C1)NC2=C3C4=C(C=C2)N(C(=O)C=C4C5=CC=CC=C5C3=O)C)S(=O)(=O)O,100912672,C1=CC=C2C(=C1)C3=C(C(=O)NC4=C(C=C(C(=C34)C2=O)NC5=CC(=C(C=C5S(=O)(=O)O)S(=O)(=O)O)NC6=NC(=O)N=C(N6)NC7=CC=CC=C7S(=O)(=O)O)OC8=C(C=C(C=C8)C9=CC=C(C=C9)S(=O)(=O)O)S(=O)(=O)O)C(=O)C1=CC(=CC=C1)S(=O)(=O)O,89029407,CN1C2=C3C(=C(C=C2)N4CCCCC4)C(=O)C5=CC=CC=C5C3=C(C1=O)N,40506806,CCCCCCCCCC(CCCCCCCCNC(=O)COCC1=CC=C(C=C1)NC2=C3C4=C(C=C2)N(C(=O)C=C4C5=CC=CC=C5C3=O)C)C(CCCCCCCCC)CCCCCCCCNC(=O)OCCC6=CC=C(C=C6)NC7=C8C9=C(C=C7)N(C(=O)C=C9C1=CC=CC=C1C8=O)C,57942032,CN1C2=C3C(=C(C=C2)NC4=CC(=C(C=C4SOO[O-])S(=O)(=O)[O-])NC5=NC(=NC(=N5)OC6=CC(=CC(=C6)C(=O)[O-])C(=O)[O-])NCCNC7=NC(=NC(=N7)NC8=CC(=C(C=C8SOO[O-])S(=O)(=O)[O-])NC9=C2C4=C(C=C9)N(C(=O)C(=C4C4=CC=CC=C4C2=O)C(=O)C2=CC(=CC=C2)S(=O)(=O)[O-])C)OC2=CC(=CC(=C2)C(=O)[O-])C(=O)[O-])C(=O)C2=CC=CC=C2C3=C(C1=O)C(=O)C1=CC(=CC=C1)SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],57958940
NIBR_Screeningdeck_2019,aromatc_alkinyl_hetero_aromatic,"c-[C]#C-[c;$(c1n[a;!$(a=*)][a;!$(a=*)][a;!$(a=*)]n1),$(c1n[a;!$(a=*)]n[a;!$(a=*)][a;!$(a=*)]1),$(c1nn[a;!$(a=*)][a;!$(a=*)][a;!$(a=*)]1),$(c1c(-[$([#6,#7,#15,#16]~[#8;X1]),$(C#N),$(C=N)])[a;!$(a=*)][a;!$(a=*)][a;!$(a=*)]n1),$(c1n[a;!$(a=*)]c(-[$([#6,#7,#15,#16]~[#8;X1]),$(C#N),$(C=N)])[a;!$(a=*)][a;!$(a=*)]1),$(c1c(-[$([#6,#7,#15,#16]~[#8;X1]),$(C#N),$(C=N)])[a;!$(a=*)]n[a;!$(a=*)][a;!$(a=*)]1)]",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,4625,C1CN(CCC1OC2=CC=CC=C2F)C3=NN=C(C=C3)C#CC4=CC=C(C=C4)OC(=O)CF,87583953,C1=CC=C(C=C1)CNC2=NC(=CC(=N2)C(=O)NO)C#CC3=CC=CC=C3,89034299,C1=CC=C(C=C1)C#CC2=C3C(=NC=N2)N=CN3,44382577,C1COCCN1C2=NC=C(C=C2)C#CC3=NC=NC4=NNC(=C34)C5=CC(=CC=C5)Br,44393130,C1=CC=C(C=C1)C#CC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O,44399835
NIBR_Screeningdeck_2019,aromatic_ether_count_5,c-O-[#6;!$([#5]=[!#6])],5,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,146302,CCCCC(CC)COC1=C(C=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=C8C9C1C(C(C8=CC7=C(N6)N3)O9)C2(C(=C(C1(C2=O)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=C(C=C15)OCC(CC)CCCC)OCC(CC)CCCC)C1=CC(=C(C=C14)OCC(CC)CCCC)OCC(CC)CCCC)OCC(CC)CCCC,100975423,CC1=CC2=C(C(=C1)OCC3CCCCC(CCCCC4=CC=C(C=C4)C5(CCN(CC5)C(=O)C)C6=CC=C(C=C6)OCC7=CC(=CC(=C7)C(C)(C)C)COC8=CC=C(C=C8)C9(CCN(CC9)C(=O)C)C1=CC=C(C=C1)OCC1=CC(=CC(=C1)C(C)(C)C)CO3)CO2)S/C=C(/C1=CC=[N+](C=C1)CC1=CC=C(C=C1)Cl)\[O-],100975469,CC(=O)OC1=CC=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CC4N2CCC5=CC(=C(C=C45)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100976399,CCCCCCCCCCCC1C2=CC3=C4C=C2OC5=C(C=C6C(=C5)N=C(C(=N6)C(=NCCCC)O)C(=NCCCC)O)OC7=CC8=C(C=C17)C(C9=CC1=C(C=C9OC2=C(O8)C=C5C(=C2)N=C(C(=N5)C(=NCCCC)O)C(=NCCCC)O)OC2=C(C=C5C(=C2)N=C(C(=N5)C(=NCCCC)O)C(=NCCCC)O)OC2=C(C1CCCCCCCCCCC)C=C(C3CCCCCCCCCCC)C(=C2)OC1=C(O4)C=C2C(=C1)N=C(C(=N2)C(=NCCCC)O)C(=NCCCC)O)CCCCCCCCCCC,100977226,CCOC(=O)COC1=CC(=C2C=C1C(C3=CC(=C(C=C3OCC(=O)OCC)OCC(=O)OCC)C(C4=CC(=C(C=C4OCC(=O)OCC)OCC(=O)OCC)C(C5=C(C=C(C(=C5)C2C6=CC=CC=C6C)OCC(=O)OCC)OCC(=O)OCC)C7=CC=CC=C7C)C8=CC=CC=C8C)C9=CC=CC=C9C)OCC(=O)OCC,100977286
NIBR_Screeningdeck_2019,aryl_sulfone_activated,"[$(c1naa[o,s]1),$(c1naaaa1)]S(=O)(=O)[#6]",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,49182,CS(=O)(=O)C1=NC(=CC(=N1)N)N2CCCCC2,100996924,CC1(CC2(CC2)C[C@H](O1)CS(=O)(=O)C3=NC4=CC=CC=C4S3)C,129254283,CN(CCCCNC1=CC(=C(C=C1Cl)S(=O)(=O)C2=NC=CS2)F)CCN,129258155,CCC(CC)C1=CC=C(C=C1)C2=NN=C(O2)S(=O)(=O)C,129258745,CCC[C@@H]([C@H](CC1=CN=C(C=C1)S(=O)(=O)C2CC2)C3=NNN=N3)C(=O)C,129264691
NIBR_Screeningdeck_2019,azanitrone,N=[N+]([O-])C,1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,1137,CCCC/C=C/[N+](=NC(C)C(=O)C)[O-],14370054,CN(C1=CC=C(C=C1)Cl)N=[N+](C)[O-],71406038,C1=CN=[N+](C1F)[O-],71422229,C1C=C[N+](=N1)[O-],71422235,C1C=CN=[N+]1[O-],71422236
NIBR_Screeningdeck_2019,azide,"[#7;X2;$([#7]=[#7;X2;+1]=[#7;X1;-1]),$([#7;-1]-[#7;X2;+1]#[#7;X1])]",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,149120,CN1C(=O)C(=C(NC1=O)N=[N+]=[N-])C=O,100975554,CC1(OC[C@@H](O1)[C@@H]2C=C(C(=O)O2)N=[N+]=[N-])C,100976413,C1COC(O1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)N=[N+]=[N-],100977116,C1COC(O1)[C@H]2[C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)N=[N+]=[N-],100977117,C1[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCCCN=[N+]=[N-])COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OC(O1)C9=CC=CC=C9,100977157
NIBR_Screeningdeck_2019,azide_acylated,"[CH0](=O)[#7;X2;$([#7]=[#7;X2;+1]=[#7;X1;-1]),$([#7;-1]-[#7;X2;+1]#[#7;X1])]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,4103,CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N=[N+]=[N-])NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCNC(=O)OC2C3CC4CC(C3)CC2C4)NC(=O)OC(C)(C)C,100977869,CC(=CCC/C(=C/COC(=O)N=[N+]=[N-])/C)C,100977973,CCC1=CC=CC=C1C(=O)N=[N+]=[N-],81538648,C1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)N=[N+]=[N-],81549881,C(CCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CCCC(=O)N=[N+]=[N-],100916227
NIBR_Screeningdeck_2019,aziridine_episulfide,"[CH2]1-[#7&v3&H1,#16&v2]-[C;X4]1",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,6423,CCN(CC)S(=O)(=O)C[C@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)[C@]3(CN3)SC4=CC=CC=C4,100981596,C/C=C/CC1CS1,100984658,CCCC[C@H]1CS1,100985328,C1[C@H](S1)CI,129252813,CCC(C)CCC1=CC=C(C=C1)C2(CN2)C3(CC=C(C=C3)C)C,129258776
NIBR_Screeningdeck_2019,aziridine_like_N_in_3_membered_ring,N~1~*~*1,1,0,ANNOTATION,1,0,LINT,"reactive groups and compounds or functionalities that have been shown to be mutagenic or carcinogenic, or tend to give false positives in high-throughput screens",literature,"Blake, J. F. Identification and evaluation of molecular properties related to preclinical optimization and clinical fate. Med. Chem. (Sharjah, United Arab Emirates) 2005, 1, 649– 655, DOI: 10.2174/157340605774598081",69240,CCCCCCCCC(=O)C1C(N1S(=O)(=O)C2=C(C=C(C=C2C)C)C)C(C)(C)C,100976308,C/C(=N/N1CC1C2=CC=CC=C2)/CCC(C/C=N\N3CC3C4=CC=CC=C4)(COCC5=CC=CC=C5)COCC6=CC=CC=C6,100977405,CC(=CCC[C@]1([C@H](N1)CO)C)C,100977971,C1C(N1[N-]S(=O)(=O)C2=CC=CC=N2)C3=CC=CC=C3,100978612,CCOC(=O)[C@H]1[C@H](N1C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-],100978807
NIBR_Screeningdeck_2019,azocyanamides,[N;R0]=[N;R0]C#N,1,2,EXCLUDE,0,0,Glaxo,N.A.,inhouse,no ref,264,CC(C)C(=NCCCNC(=O)C1=C(C=CN=C1)NC2=NC(=NCC2OC)C3=C(C=CC(=C3)Cl)F)N=NC#N,87581486,C(#N)N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N,124014358,COC1=C(C=CC(=C1)N(CCO)CCO)N=NC#N,90302652,CC(=O)NC1=CC=C(C=C1)[N+](=NC#N)[O-],10608244,C(=O)N=NC#N,53672663
NIBR_Screeningdeck_2019,basic_amine_count_4,"[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(N-c)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(N-c)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(N-c)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(N-c)]",1,0,ANNOTATION,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",216889,CN(/N=C\C1=CC=CC=C1)[P+]2(N3CCCNCCNCCCN2CC3)[S-],100975850,CN([P+]1(N2CCNC(=O)CC(=O)NCCN1CCC2)[S-])/N=C\C3=CC=C(C=C3)O[P+]([S-])(OC4=CC=C(C=C4)/C=N\N([P+]5(N6CCNC(=O)CC(=O)NCCN5CCC6)[S-])C)OC7=CC=C(C=C7)/C=N\N([P+]8(N9CCNC(=O)CC(=O)NCCN8CCC9)[S-])C,100975853,CC(C)[O-].C(CNCC[O-])N.C(CNCC[O-])N.[OH-].[Ti+4],100976535,CC12[C@H]3CC[C@@H](C1[C@H]4CC[C@@H]2NN4)NN3,100977283,CC(C)[C@@H](C(=O)NCCCN(CCCNC(=O)[C@H](C(C)C)N(CCCNC(=O)[C@H](C(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)CCCNC(=O)[C@H](C(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)[C@@H](C(C)C)C(=O)NCC(=O)O)N(CCCNC(=O)[C@H](C(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)CCCNC(=O)[C@H](C(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C,100977481
NIBR_Screeningdeck_2019,benzamidine,[NH]=C([NH2])c ,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,147577,CC(C)C1=CC=C(C=C1)NC(=O)COC2=CC3=C(C=C2)C=C(C=C3)C(=N)N,100979544,C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)OC(=O)CNC3=CC=C(C=C3)C(=N)N)C(=O)O,100983655,C1C[C@H](N2[C@@H]1CN(CC2=O)C(=O)CCC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC(=C4)C(=N)N)C(=O)C5=NC6=CC=CC=C6S5,100986422,C1=CC(=CC=C1C(=O)CNCC(=O)C2=CC(=C(C=C2)OCC(=O)O)OCC(=O)O)C(=N)N,100992639,C1CN(CCC1OCCC(=O)O)C(=O)C2=CC3=C(O2)C=CC(=C3)C(=N)N,100992789
NIBR_Screeningdeck_2019,benzhydrol,[OH1]-C(-c1ccccc1)c2ccccc2,1,0,ANNOTATION,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",102007,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CNC(=O)NC3=O)O,100976792,CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H](N1CC(C2=CC=CC=C2)(C3=CC=CC=C3)O)CO[Si](C)(C)C(C)(C)C,100977492,CC(C)(C)[C@H]1COC(=N1)C2=C(C=CC2C3C=CC(=C3C4=N[C@H](CO4)C(C)(C)C)C(C5=CC=CC=C5)(C6=CC=CC=C6)O)C(C7=CC=CC=C7)(C8=CC=CC=C8)O,100979862,C1=CC=C(C=C1)C(C#CC2=CC3=C(C=C(C(=C3C#CC(C4=CC=CC=C4)(C5=CC=CC=C5)O)C#CC(C6=CC=CC=C6)(C7=CC=CC=C7)O)C#CC(C8=CC=CC=C8)(C9=CC=CC=C9)O)C(=C2C#CC(C1=CC=CC=C1)(C1=CC=CC=C1)O)C#CC(C1=CC=CC=C1)(C1=CC=CC=C1)O)(C1=CC=CC=C1)O,100979977,C1=CC=C(C=C1)C(=C=C(C2(C3=CC=CC=C3C4=CC=CC=C42)O)C5(C6=CC=CC=C6C7=CC=CC=C75)O)C8=CC=CC=C8,100985558
NIBR_Screeningdeck_2019,benzisothiazolone,[c](:[c]:[c](-[#6](=[#8])-[#7]-[#16]1):[c]1:[c]2):[c]2,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,19110,CCCN1C(=O)C2=C(S1(=O)=O)C=C(C=C2)C,100998363,CC1=CC2=C(C=C1)C(=O)N(S2=O)CC3=CC=CC=C3,100998367,CCN1C(=O)C2=C(S1=O)C=C(C(=C2C)C)C,100998368,CCN1C(=O)C2=C(C=C(C=C2S1(=O)=O)C(C)(C)C)C,100998376,CCN1C(=O)C2=C(S1=O)C=C(C=C2)C(=O)N(CC)CC,100998379
NIBR_Screeningdeck_2019,benzofurazanes,"N-S(=O)(=O)c1cccc2c1~[#7;X2]~[#8,#16&X2;$(a1nccn1),$(A1-N=cc=N1),$(S1=N-cc-N=1)]~[#7;X2]~2",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,14492,CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N=C=O,100999637,C1CSCCN1C(=O)C2CSCN2S(=O)(=O)C3=CC=CC4=NSN=C43,49245448,CNS(=O)(=O)CC1=CC=CC(=C1)CNS(=O)(=O)C2=CC=CC3=NSN=C32,49245805,C1C[C@H]2C[C@H]1[C@H]([C@H]2NS(=O)(=O)C3=CC=CC4=C3N=S=N4)CO,100903201,C1CN(C(=O)CN1S(=O)(=O)C2=CC=CC3=NON=C32)CC(=O)NC(CCCN=C(N)N)C(=O)C4=NC=CS4,44376416
NIBR_Screeningdeck_2019,benzoisothiazolone,"[#8;$([#8]=[#6]),$([#8]-[#6]=,:[#7])]~[#6]1~[#7]-,:[#16&X2]-,:c2ccccc12",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,4782,CC1CCC(CN1)N2C(=O)C3=CC=CC=C3S2,81545755,C1=CC=C2C(=C1)C(=NS2)OC3=CC=CC=C3[N+](=O)[O-],17434182,C1=CC=C2C(=C1)C(=O)N(S2)CC3=NC=CC(=C3)C(=O)O,114324838,C1=CC2=C(C=C1Cl)S[N-]C2=O.[Na+],23715657,CC(=O)OCC1C(C(C(C(O1)NC(=O)CN2C(=O)C3=CC=CC=C3S2)OC(=O)C)OC(=O)C)OC4C(CC(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,123756531
NIBR_Screeningdeck_2019,benzothiazol_amine,[c]1:[c]:[c]:[c](:[s]:[c]2-[#7]-[#6]3-[#6]-[#6]-[#6](-[#6]-[#7])-[#6]-[#6]3):[c](:[c]1):[n]2,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,34,C1CC(CCC1CN)NC2=NC3=CC=CC=C3S2,89118092,,,,,,,,
NIBR_Screeningdeck_2019,beta_alpha_mixed_peptide_1,C[C!r3!r4!r5!r6!r7!r8!r9](=O)-NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC,1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,18714,CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N([C@@H](C(=O)N[C@H](C(=O)NCCC(=O)N[C@H](C(=O)N([C@H](C(=O)NCCC(=O)N1)[C@H](C)CC)C)CC(C)C)C(C)O)[C@H](C)CC)C)CC(C)C)C)C(C)C)C,100976569,CCCCCCCCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N,100977819,C[C@H]1[C@@H](NC(=O)C(NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)(C)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C,100980923,CC[C@H](C)[C@@H]([C@H](C(=O)N[C@H]1CC2=CNC3=CC=CC(=C23)C4=CSC(=N4)C(NC(=O)[C@H](CNC1=O)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CNC=O)O[Si](CC)(CC)CC)COC)O)NC(=O)[C@H](C)NC(=O)C=C,100984382,CC[C@@](C)(C(=O)NCCC(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@](C)(CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC[C@H]1C(=O)N[C@@](C)(CC)C(=O)NC(CC(C)C)CN2CCC=[N+]3C2CCC3)NC(=O)[C@](C)(CC)NC(=O)[C@@H]4CCCN4C(=O)C,100987483
NIBR_Screeningdeck_2019,beta_alpha_mixed_peptide_2,C[C!r3!r4!r5!r6!r7!r8!r9](=O)-NC[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC,1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,39019,CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N([C@@H](C(=O)N[C@H](C(=O)NCCC(=O)N[C@H](C(=O)N([C@H](C(=O)NCCC(=O)N1)[C@H](C)CC)C)CC(C)C)C(C)O)[C@H](C)CC)C)CC(C)C)C)C(C)C)C,100976569,CCCCCCCCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N,100977819,C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)NC(C)C8CC8)NC(=O)[C@H](CC(C)C)NC(=O)OCC9=CC1=CC=CC=C1S9(=O)=O)OC(C)(C)C,100978627,C[C@H]1[C@@H](NC(=O)C(NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)(C)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C,100980923,CC[C@H](C)[C@@H]([C@H](C(=O)N[C@H]1CC2=CNC3=CC=CC(=C23)C4=CSC(=N4)C(NC(=O)[C@H](CNC1=O)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CNC=O)O[Si](CC)(CC)CC)COC)O)NC(=O)[C@H](C)NC(=O)C=C,100984382
NIBR_Screeningdeck_2019,beta_carbonyl_quaternary_nitrogen,"C(=O)C[N+,n+]",1,2,EXCLUDE,0,0,Glaxo,N.A.,inhouse,no ref,331327,CC(C(=O)O[C@H]1[C@H]2[C@@H](CO[C@H]1OC)OC(O2)(C)C)[N+](=O)[O-],100975903,CC(C(=O)O[C@H]1[C@H]2[C@@H](CO[C@]13COCCO3)OCCO2)[N+](=O)[O-],100975904,CC(C(=O)O[C@H]1[C@H]2[C@@H](COC(O2)C3=CC=CC=C3)O[C@@H]([C@@H]1OCC4=CC=CC=C4)OC)[N+](=O)[O-],100975906,C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(C)[N+](=O)[O-])C(C)(C)C2=CC=CC=C2,100975908,CC1(OC[C@]2(O1)[C@H]([C@H]3[C@@H](CO2)OC(O3)(C)C)OC(=O)C(C)(CC4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])C,100975911
NIBR_Screeningdeck_2019,beta_lactame,"N1-C(=[O,S])-[#6]~[#6]-1",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,278457,C/C(=N/OCC1=CC=CC=C1)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O,100975434,C[C@H]1C[C@H]2[C@@H](C([N@@+]1(C)[O-])O)N(C2=O)C3=CC=C(C=C3)OC,100976753,C[C@@H]([C@H]1[C@@H](N(C1=O)CC2=CC=C(C=C2)OC)C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4,100979218,CCCCN1[C@H]([C@@H](C1=O)C2=CC=CC=C2)/C(=C/CCC)/CC,100979449,CC(C)CCN1C[C@@](C1=O)(C)NCC2=CC=C(C=C2)OC,100979822
NIBR_Screeningdeck_2019,beta_lactone,"[O,S&v2]=C1-[O,S&v2]-CC1",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,8926,C=CCCCOC1C[C@H]2[C@@](O1)(C(=O)O2)COCC3=CC=CC=C3,100980938,CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3CC(=O)O3,100991048,CC(C)(C)C#C[C@H]1CC(=O)O1,100991049,CCCCCCC[C@@H]1[C@@H](C(=O)O1)[Si](C)(C)C,100992247,C[C@@H]1[C@@H](OC1=O)[C@H]2COC(O2)(C)C,100992246
NIBR_Screeningdeck_2019,beta_peptide,C[C!r3!r4!r5!r6!r7!r8!r9](=O)-NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC,1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,3575,C[C@H]([C@H]1CC(=O)N[C@H](CC(=O)N[C@H](CC(=O)N[C@H](CC(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCCN)O,100983361,C1CCCC(CC1)(C(=O)N(CCC(=O)N[C@@H](CO)C(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)N4[C@H]5CCCC[C@H]5C[C@H]4C(=O)O)C(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)N,100989485,CCOC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCCN(C2)C(=O)[C@H]3CCCN(C3)C(=O)[C@H]4CCCN(C4)C(=O)[C@H]5CCCN(C5)C(=O)[C@H]6CCCN(C6)C(=O)OC(C)(C)C,100993634,CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)N2CCC[C@@H]2CC(=O)N3CCC[C@H]3CC(=O)N4CCC[C@@H]4CC(=O)OCC5=CC=CC=C5,100993640,CC(C)(C)OC(=O)NCC1(CC1)C(=O)NCC2(CC2)C(=O)NCC3(CC3)C(=O)NCC4(CC4)C(=O)NCC5(CC5)C(=O)NCC6(CC6)C(=O)OC,100993658
NIBR_Screeningdeck_2019,betalactam_EWG,"C1(=O)~[#6]~[#6]N1([$(S(=O)(=O)[C,c,O&D2]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)[C,c,O&D2])])",1,2,EXCLUDE,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",4741,C[C@H]([C@@H]1[C@H](C(=O)N1C(=O)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(C)O[Si](C)(C)C(C)(C)C)C(=O)S[C@@H]3CC(=O)NC3,100998352,CC(C)(C)OC(=O)N1CC2(C1=O)CCOCC2,100912154,C1=CC=C(C=C1)C2([C@@H](N(C2=O)C(=O)C3=CC=CC=C3N=[N+]=[N-])C4=CC=C(C=C4)Cl)C5=CC=CC=C5,100923616,CC(=O)N1CSC[C@]12[C@H](N(C2=O)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4,100923753,C1=CSC(=C1)C(=O)[N+]2(C(=C(C2=O)F)F)F,87588742
NIBR_Screeningdeck_2019,biotin,[CH2]-[CH]1-[S&v2]-[CH2]-[CH]2-[NH]-C(=O)-[NH]-[CH]12,1,2,EXCLUDE,0,1,ASSAY_TOOL,"Compounds carrying a non-isotopic label, such as biotin or a fluorescent label",inhouse,no ref,16291,C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)N)OCCCSC5CC(=O)N(C5=O)CCCCCC(=O)NNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7,100977290,CC(C)(C)OC(=O)NCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2,100982107,C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC3=CC(=CC=C3)O,100984061,C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)NC(=O)CCCC[C@H]6C7C(CS6)NC(=O)N7,100988475,C1CCC(=NN(CC2=CN(N=N2)CCCCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)C5=NC(=CS5)C6=CC=C(C=C6)Cl)C1,129262388
NIBR_Screeningdeck_2019,bis_activated_aryl_ester,"O=[C,S]Oc1aaa([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])1",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",2129,COCC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],100981547,CCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCC)OCCCCCCCCCC)C(=O)OC2=C(C(=C(C(=C2[N+](=O)[O-])OC(=O)C3=CC(=C(C(=C3)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC)[N+](=O)[O-])OC(=O)C4=CC(=C(C(=C4)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC)[N+](=O)[O-],100992843,COCCOCCOCC(=O)OC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OC(=O)C(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC(=O)COCCOCCOC,100916952,COC1=C(C=C(C=C1)COCC2=C(C=C(C(=N2)OS(=O)(=O)C)C#N)C(=O)O)OC,87598809,CCCCCOC(=O)C1=CC(=CC(=C1OC(=O)C(=O)OC2=C(C=C(C=C2C(=O)OCCCCC)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],71404643
NIBR_Screeningdeck_2019,bis_picolylamines,"[nv3X2]c([c,s,n])[CX4][NX3]([H,C])[CX4]c([c,s,n])[nv3X2,nv3X3H1]",1,1,FLAG,0,0,schorpp,"related to PAINS filter, identify promiscuious binders in alpha screen assays",literature,"Schorpp, K., Rothenaigner, I., Salmina, E., Reinshagen, J., Low, T., Brenke, J. K., et al. (2014). Identification of small-molecule frequent hitters from AlphaScreen high-throughput screens. Journal of biomolecular screening, 19(5), 715-726",30401,C1CN2CC3=NC(=CC=C3)CN(CCC45C6C7CC8C6C1(O4)C9C8C7C59)CC1=CC=CC(=N1)C2,100977984,CCOC(=O)[C@H](CC1=CC(=C(C(=C1)CN(CC2=CC=CC=N2)CC3=CC=CC=N3)O)CN(CC4=CC=CC=N4)CC5=CC=CC=N5)NC(=O)C6=CC(=NC=C6)C7=NC=CC(=C7)C,100983748,CN(CC1=CN2C(=N1)C=CN=C2N3CCN(CC3)CCN)[C@H]4CCCC5=C4N=CC=C5,129250048,C1C[C@@H](C2=C(C1)C=CC=N2)N(CCCCN3C(=O)C4=CC=CC=C4C3=O)CC5=CN6C(=CC=NC6=O)N5,129250281,CN1CC2=C(C1)N=C(C=C2)CN3CCC4=C(C3)N=CC=C4,129270506
NIBR_Screeningdeck_2019,bis_sulfonyl_amide,S(=O)(=O)-[N;R0]-S(=O)(=O),1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,11238,CC1=CC=C(C=C1)S(=O)(=O)N(C2=NC=C(C=N2)Br)S(=O)(=O)C3=CC=C(C=C3)C,100996456,CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC3=CC(=C(C=C3)OC)S(=O)(=O)NS(=O)(=O)C,129264920,CCCC(C)(C)OC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(C)(C)CC)S(=O)(=O)NS(=O)(=O)C(F)(F)F,129273559,CC(C)(C)N(S(=O)(=O)O)S(=O)(=O)Cl,87575006,[Li].C(=[N+](\S(=O)(=O)C(F)(F)F)/S(=O)(=O)C(F)(F)F)\O,87582848
NIBR_Screeningdeck_2019,boronic_acid,[#6]-[#5](~[#8])~[#8],1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,169949,B1(OC2=CC=CC=C2O1)/C=C(/CCCCCC)\[Si](C)(C)C3=CC=CC=C3,100975648,B1(OC(C(O1)(C)C)(C)C)/C=C(/COC2CCCCO2)\[Si](C)(C)C3=CC=CC=C3,100975649,B(C1=CC(=CC(=C1CCCCCCCCCCCC)B(O)O)CCCCCCCCCCCC)(O)O,100976274,B(C1=CC=CC(=CN[C@H]2CCCC[C@@H]2NC=C3C=CC=C(C3=O)B(O)O)C1=O)(O)O,100976401,B([C@H]1C[C@@H]1CCCCCC)(O)O,100977733
NIBR_Screeningdeck_2019,branched_polycyclic_aromatic,a1(a2aa(a3aaaaa3)aa(a4aaaaa4)a2)aaaaa1,1,1,FLAG,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",116661,C1=CC(=CC(=C1)Br)C2=CC(=[O+]C(=C2)C3=CC(=CC=C3)Br)C4=CC(=CC=C4)Br,100977171,C1=CC(=CC=C1CC2=CC=NC=C2)C3=NC(=NC(=N3)C4=CC=C(C=C4)CC5=CC=NC=C5)C6=CC=C(C=C6)CC7=CC=NC=C7,100977967,CC(C)(C)OCCCCOCC1=CN=C(C=C1)C2=NC(=CC=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)C5=CC=CC(=N5)C6=NC=C(C=C6)COCCCCOC(C)(C)C,100979078,CCCCCCCCCCCCOC1=CC(=C(C=C1C#CC2=CC=C(C=C2)C#CC3=CC(=C(C=C3OCCCCCCCCCCCC)C#CC4=CC(=C(C=C4OCCCCCCCCCCCC)C5=CC(=NC(=C5)C6=CC=CC=N6)C7=CC=CC=N7)OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C#CC8=CC(=C(C=C8OCCCCCCCCCCCC)C9=CC(=NC(=C9)C1=CC=CC=N1)C1=CC=CC=N1)OCCCCCCCCCCCC,100979214,CN(C)C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)C5=CC(=NC(=C5)C6=CC=CC=N6)C7=CC=CC=N7)C8=CC=C(C=C8)N(C)C,100980018
NIBR_Screeningdeck_2019,C_S_double_bond_count,[#6]=S,1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,2017872,C1CCC2=C(C1)C=CC(=C2)OCC3=NNC(=S)N3/N=C\C4=CC=C(C=C4)[N+](=O)[O-],100975414,C(=C(S)[S])=[SH+],100975865,COC1=CC=C(C=C1)CN2CC(C(C2=S)C(=O)OC)C=C,100975932,C1C=CN(C=C1C(=S)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O,100976318,C1=CC2=C(C=C1NC(=S)NCCNC(=O)CCCCCCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O,100976390
NIBR_Screeningdeck_2019,C3_linker_simple_count_3,"[#8,#7&v3,#16&v2]-[CH2]-[CH2]-[CH2]-[#8,#7&v3,#16&v2]",3,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,14158,C1CN(CCCN(CCCN(C1)CC[C@@H](C(=O)O)O)CC[C@@H](C(=O)O)O)CC[C@@H](C(=O)O)O,100975510,CN(/N=C\C1=CC=CC=C1)[P+]2(N3CCCNCCCNCCCN2CC3)[S-],100975851,CN([P+]1(N2CCNC(=O)CC(=O)NCCN1CCC2)[S-])/N=C\C3=CC=C(C=C3)O[P+]([S-])(OC4=CC=C(C=C4)/C=N\N([P+]5(N6CCNC(=O)CC(=O)NCCN5CCC6)[S-])C)OC7=CC=C(C=C7)/C=N\N([P+]8(N9CCNC(=O)CC(=O)NCCN8CCC9)[S-])C,100975853,CC(C)C[C@@H](C(=O)NCCCN(CCCNC(=O)[C@H](CC(C)C)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)NCC(=O)O)N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C,100977479,C1CN=CC2=CC=C(O2)C=NCCCN3CCCN=CC4=CC=C(O4)C=NCCCN(C1)CCCN=CC5=CC=C(O5)C=NCCC3,100980245
NIBR_Screeningdeck_2019,carbanion,[#6;-1;!$([#6;-1]~[*;+1])],1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,205108,[HH].[HH].[CH-]=CC=[CH+].[Sn],100975354,[Li].[Li].C1=C[C-]=C[C+]=C1,100975895,CC1=CC2=C(C=C1)C(=[CH+])C=C[CH-]2,100976225,[CH+]=C1C=C2C=CC=C[C-]2C3=CC=CC=C13,100976227,[CH+]=C1C=C[C-]2C=CC3=CC=CC4=C3C2=C1C=C4,100976229
NIBR_Screeningdeck_2019,carbodiimides,N=C=N,1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,5201,CCCCOC(=O)C1=CC=C(C=C1)N=C=NC2=CC=C(C=C2)C(=O)OCCCC,100994081,[Li].CC(C)[Si](C1=NC2=C(N=C=N[C]2N1[C@H]3[C@H]4[C@@H]([C@H](O3)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)OC(O4)(C)C)Cl)(C(C)C)C(C)C,100996557,CC(C)C1=CC(=C(C(=C1N=C=O)C(C)C)NN=C=NNC2=C(C=C(C(=C2C(C)C)N=C=O)C(C)C)C(C)C)C(C)C,100913000,COC1=CC=C(C=C1)N=C=N/C(=C/C2=CC=CC=C2)/C3=CC=CC=C3,100919185,CCN=C=NCCCN(C)C.C=C.Cl,87575427
NIBR_Screeningdeck_2019,carboxyclic_acid_halides,"[O,S]=C-[F,Cl,Br,I]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,93946,C1=CC(=CC(=C1)CC(=O)Cl)C(=O)Cl,100976254,CC1=C([N+](=C(N1C(C)C)C(=O)Cl)C(C)C)C,100976528,CC(C1CC1)NC(=O)C[C@@H](C(=O)F)NC(=O)OCC2=CC3=CC=CC=C3S2(=O)=O,100978625,CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C3=C(C4=CC=CC=C4N3)CC(=O)Cl,100980335,C1=CC=C2C(=C1)C=C(C(=O)C2=NNC3=CC=C(C=C3)C4=CC=C(C=C4)NN=C5C6=CC=CC=C6C=C(C5=O)C(=O)Cl)C(=O)Cl,100980464
NIBR_Screeningdeck_2019,carboxylic_acid_count_3,[#6]-C(=O)[OH],3,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,144631,C1CN(CCCN(CCCN(C1)CC[C@@H](C(=O)O)O)CC[C@@H](C(=O)O)O)CC[C@@H](C(=O)O)O,100975510,CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(C(=C(N5)C=C1N2)C=CN=O)(C)O)C)CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=C3C)CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C=C,100976168,C1=C(C=C(OC1=O)C(=O)O)[C@H]2[C@@H](C(=CC3=CC(=C(C=C23)O)O)C(=O)O)C(=O)O,100978044,CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)([C@H](CO)[C@@H]([C@H]2[C@@H]([C@H](C[C@@](O2)(C(=O)O)O[C@H](CO)[C@H]([C@H]3[C@@H]([C@H](C[C@](O3)(C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)C(=O)O)O,100978848,C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=CC=CC(=C5OCC(=O)O)CC6=CC=CC(=C6OCC(=O)O)CC7=CC=CC1=C7OCC(=O)O)OCC(=O)O)OCC(=O)O)OCC(=O)O,100979111
NIBR_Screeningdeck_2019,catechole,"c(-[O,N,S;!$(N[C,S]=O);H1,H2;R0])1c(-[O,N,S;!$(N[C,S]=O);H1,H2;R0])cccc1",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,334028,COC1=CC=C(C=C1)NC2=C(C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)O,100975920,C1CN2[C@@H](C3=CC(=C(C=C3CC2C4=CC(=C(C=C41)O)O)O)O)CC5=CC=C(C=C5)O,100976397,C1=CC=C(C=C1)/C=C/C(=O)OC[C@H]([C@@H]2[C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O,100976676,COC1=C(C=CC(=C1)C2=C3C(=C(C4=CC(=C(C=C42)O)O)O)COC3=O)O,100976691,COC1=C(C=C(C=C1)[C@H]2[C@@H](C(=CC3=CC(=C(C=C23)O)O)C(=O)OC)C(=O)OC)OC,100978041
NIBR_Screeningdeck_2019,CF2_CF3_acetal,"[Cl,F,Br,I]C([Cl,F,Br,I])([Cl,F,Br,I])C([N,O,S])([N,O,S])C([Cl,F,Br,I])([Cl,F,Br,I])[Cl,F,Br,I]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,3736,CCO[P+](NC(C(F)(F)F)(C(F)(F)F)NC1=NOC(=C1)C)([O-])OCC,100986329,CC(C1(C(OC(OC1(F)F)(C(F)(F)F)C(F)(F)F)(F)F)C(OC)(F)F)(F)F,89033380,CCC(C)(NC1=NC(NC(=O)N1)(C(F)(F)F)C(F)(F)F)P(=O)(OC)OC,14361114,C1=CC=C(C=C1)C=C2C(=O)OC(O2)(C(F)(F)F)C(F)(F)F,71403367,C(C(F)(F)Cl)(C(F)(F)Cl)(O)O,71421466
NIBR_Screeningdeck_2019,CF2_CF3_count_3,[C;$(C(F)F)],3,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,173747,CC1=C2C(=CC(=C1)C(C)(C)C)S(=O)(=O)C3=CC(=CC(=C3OP(O2)(OC4=CC=CC(=C4)C(F)(F)F)(OC5=CC=CC(=C5)C(F)(F)F)OC6=CC=CC(=C6)C(F)(F)F)C)C(C)(C)C,100975426,C(#N)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,100975647,CCOC(=O)N(C(=C(C(F)(F)F)C(F)(F)F)F)N(C(=C(C(F)(F)F)C(F)(F)F)F)C(=O)OCC,100976105,CCO[P+](/C(=C\C1=CC=CC=C1)/OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)([O-])OCC,100976313,C1=CC=C2C(=C1)C=CN3C2=C(C=C3C#N)C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F,100977014
NIBR_Screeningdeck_2019,CF2_CF3_count_5,[C;$(C(F)F)],5,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,62731,C(#N)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,100975647,C1=CC=C2C(=C1)C=CN3C2=C(C=C3C#N)C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F,100977014,CC(O[C@H](C1=CC=CC=C1)C(=O)OC)OC(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,100980440,C1=C2C=C(C(=O)OC2=C(C=C1C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F,100980960,C1=C(C=C(C=C1C(F)(F)F)[As](=O)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(F)(F)F,100981051
NIBR_Screeningdeck_2019,CH_alkinyl_EWG,"[CH]#C-[$([#6]=[#8,#16]),$([#7,#15,#16]=[#8]),$(C#N),$(C(F)(F)F)]",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,8621,CC(C)C(=[OH+])C#C,100977562,C/C=C/C=C/COC(=O)[C@H]1CCCC[C@@H]1COC(=O)C#C,100998864,CCCCCCCC(C)(C)C(=O)C#C,129257193,CC(C)(CC(=O)C#C)I,129257216,C[C@H]1C[C@H](CN(C1)C2=C3C=CC=NC3=C(C=C2)C(F)(F)F)NC(=O)C#C,129257508
NIBR_Screeningdeck_2019,CH_alkinyl_HetAr,"[CH]#C-[c;$(c1n[a;!$(a=*)][a;!$(a=*)][a;!$(a=*)]n1),$(c1n[a;!$(a=*)]n[a;!$(a=*)][a;!$(a=*)]1),$(c1nn[a;!$(a=*)][a;!$(a=*)][a;!$(a=*)]1),$(c1c(-[$([#6,#7,#15,#16]~[#8;X1]),$(C#N),$(C=N)])[a;!$(a=*)][a;!$(a=*)][a;!$(a=*)]n1),$(c1n[a;!$(a=*)]c(-[$([#6,#7,#15,#16]~[#8;X1]),$(C#N),$(C=N)])[a;!$(a=*)][a;!$(a=*)]1),$(c1c(-[$([#6,#7,#15,#16]~[#8;X1]),$(C#N),$(C=N)])[a;!$(a=*)]n[a;!$(a=*)][a;!$(a=*)]1)]",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,1218,CC1=NC(=CC(=N1)C(=O)OC)C#C,87577792,CC1=CC(=NN1)NC2=NC(=NC(=C2)C#C)N3CCC[C@H]3C4=CC(=NO4)C5=CC=CC=N5,87586595,CSC1=NC=CC(=N1)C#C.CSC1=NC=CC(=N1)I,87592828,COC1=CC(=NC(=N1)C#C)OC,123770537,C#CC1=C(C(=NC2=CC=CC=C21)C(F)(F)F)C(=O)O.C1CC=CC=C1,87940705
NIBR_Screeningdeck_2019,chelator_phenathrolin_like,"[n;R1;X2;!$([n;R1;X2]1:[a;R2](:[a;R2,R3]):[a;R2](:[a;R2,R3]):[n;R1;X2]aa1);!$([n;R1;X2]1:[a;R2](:[a;R2,R3]):[a;R2](:[a;R2,R3]):[n;R1;X2]a1);!$([n;R1;X2]1:[a;R2](:[a;R2,R3]):[a;R2](:[a;R2,R3]a1):[n;R1;X2]);!$([n;R1;X2]1:[a;R2](:[a;R2,R3]):[a;R2](:[a;R2,R3]aa1):[n;R1;X2])]:[a;R2](:[a;R2,R3]):[a;R2](:[a;R2,R3]):[n;R1;X2;!$([n;R1;X2]1:[a;R2](:[a;R2,R3]):[a;R2](:[a;R2,R3]a1):[n;R1;X2]);!$([n;R1;X2]1:[a;R2](:[a;R2,R3]):[a;R2](:[a;R2,R3]aa1):[n;R1;X2])]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,22710,C=CCOCCOCCOCCC1=CC=C(C=C1)C2=NC3=C(C=CC4=C3N=C(C=C4)C5=CC(=CC=C5)C6=NC7=C(C=CC8=C7N=C(C=C8)C9=CC=CC(=C9)C1=NC3=C(C=CC4=C3N=C(C=C4)C3=CC=C(C=C3)CCOCCOCCOCC=C)C=C1)C=C6)C=C2,100976862,CC1([C@@H]2CC[C@H]1C3=C2C=C4C=CC5=C(C4=N3)N=CC=C5)C,100977021,CCC1=C(C2=C(C3=NC(=CC4=C(C(=C(N4)C(=C5C(=C(C(=N5)C=C1N2)CC)C)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C)CC)C(=C3C)CC)C7=CC=C(C=C7)C8=NC9=C(C=CC1=C9N=C(C=C1)C1=CC=C(C=C1)C1=C2C(=C(C(=CC3=NC(=C(C4=C(C(=C(N4)C=C4C(=C(C1=N4)C)CC)CC)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(=C3CC)C)N2)CC)C)C=C8)C,100977447,C1=CC2=C(C3=C(C=CC=N3)C4=NC5=C(C=C6C(=C5)N=CC=N6)N=C24)N=C1,100978408,C1=CC2=C(C3=C1C=CC(=N3)CNCCCCNCC4=CC=NC=C4)N=C(C=C2)CNCCCCNCC5=CC=NC=C5,100978753
NIBR_Screeningdeck_2019,chlorates,Cl~O,1,2,EXCLUDE,0,0,LINT,"reactive groups and compounds or functionalities that have been shown to be mutagenic or carcinogenic, or tend to give false positives in high-throughput screens",literature,"Blake, J. F. Identification and evaluation of molecular properties related to preclinical optimization and clinical fate. Med. Chem. (Sharjah, United Arab Emirates) 2005, 1, 649– 655, DOI: 10.2174/157340605774598081",22200,C(COP(=O)(O)OCl)O,129250812,C1CC1NC2=NC=NC(=C2OCl)N,129261390,CCC[NH+]1C(C(C2=CC=CC=C21)(C)C)/C=C/C3=C(/C(=C\C=C/4\C(C5=CC=CC=C5N4CCC)(C)C)/CCC3)Cl.[O-]Cl(=O)(=O)=O,87578208,C1(=C(C(=O)C1=O)OCl)OCl,87581295,CC(C)OP(=O)(OCl)OCl.C(C(CO)(CO)N)O,87582309
NIBR_Screeningdeck_2019,conjugated_alkenes,C=[C!R]-[C!R]=C,1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,498752,[HH].[HH].[CH-]=CC=[CH+].[Sn],100975354,CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C=C(C#N)C#N,100975862,C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\C=C(/C)\Cl)/Cl)\O)/C4=O)CC(=O)N)O)O)O)O,100975898,C/C=C/C=C/C[C@@]1(C[C@]1(/C=C/COCC2=CC=CC=C2)O[Si](C)(C)C)C(=O)OC,100975942,CC/C=C\C/C=C\C/C=C/C=C/[C@@H](C/C=C\CCCCCC(=O)OC)O,100975955
NIBR_Screeningdeck_2019,conjugated_dithioether,SC(=[!r])S,1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,20999,C(=C(S)[S])=[SH+],100975865,CCCCCOC1=C(SC(=C1OCCCCC)C=C2SC(=C(S2)SC)SC)C=C3SC(=C(S3)SC)SC,100976302,COC1=C(C=C(C=C1)C(=O)C=C(SC)SC)[N+](=O)[O-],100976511,CCSC(=CC1=C(N(N=C1C)C2=CC=CC=C2)Cl)SCC,100977285,C1=CC=C(C=C1)C=C2SC(=C(S2)C#N)C#N,100979230
NIBR_Screeningdeck_2019,crown_ether,"[$([O,S,#7;R1;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][O,S,#7;R1;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][O,S,#7;R1;!r3;!r4;!r5;!r6;!r7;!r8]),$([O,S,#7;R1;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][O,S,#7;R1;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][O,S,#7;R1;!r3;!r4;!r5;!r6;!r7;!r8]),$([O,S,#7;R1;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][O,S,#7;R1;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][CH,CH2;!r3;!r4;!r5;!r6;!r7;!r8][O,S,#7;R1;!r3;!r4;!r5;!r6;!r7;!r8])]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,60468,C1CN(CCCN(CCCN(C1)CC[C@@H](C(=O)O)O)CC[C@@H](C(=O)O)O)CC[C@@H](C(=O)O)O,100975510,C1COCCOC[C@@H]2COCC3(O2)COC[C@H](O3)COCCO1,100975654,CCCCCCCCC(C(=O)N1CCOCCOCCOCCOCC1)OC2=CC=CC=C2OCCOC3=CC=CC=C3OC(CCCCCCCC)C(=O)N4CCOCCOCCOCCOCC4,100975672,C1CNC(=O)COC2=CC=CC=C2OCCOCCOC3=CC=CC=C3OCC(=O)N1,100975678,CCCCCCCCCCCCCCC1C(=O)NC2=CC=CC=C2NC(=O)C(OC3=CC=CC=C3OCCOCCOC4=CC=CC=C4O1)CCCCCCCCCCCCCC,100975683
NIBR_Screeningdeck_2019,cumarine,c1ccc2c(c1)ccc(=O)o2,1,0,ANNOTATION,0,0,Brenk,"Unwanted functionalities like potentially mutagenic groups, unfavourable pharmacokinetic properties, reactive groups, or compounds which are likely to interfere with typical HTS assays",literature,"Brenk, R.; Schipani, A.; James, D.; Krasowski, A.; Gilbert, I. H.; Frearson, J.; Wyatt, P. G. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem 2008, 3, 435– 444, DOI: 10.1002/cmdc.200700139",278669,CCCCOC1=CC=CC=C1C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O,100975986,CCOC(=O)/C(=C/C1=CC(=O)OC2=C1C=CC(=C2)OC)/C,100975999,CCC1=C(C(=O)OC2=CC=CC=C21)Cl,100976864,CC1=CC(=O)OC2=C1C=CC(=C2)OCCCCCCOC3=CC(=C(C=C3I)OCCCCCCOC4=CC5=C(C=C4)C(=CC(=O)O5)C)I,100978847,C[C@]12CC[C@@](C1(C)C)(OC2=O)C(=O)O[C@H]3[C@H](C(OC4=C3C5=C(C=C4)C(=CC(=O)O5)OC)(C)C)OC(=O)[C@]67CC[C@@](C6(C)C)(C(=O)O7)C,100980470
NIBR_Screeningdeck_2019,Cyanamides,N[CH2]C#N,1,0,ANNOTATION,0,0,Glaxo,N.A.,inhouse,no ref,71857,C1[C@H](N([C@H](O1)C2=CC=CC=C2)CC#N)C3=CC=CC=C3,100976002,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)CC#N)OC(=O)CCCCCCC/C=C\CCCCCCCC,100997095,C1C[C@@]2(C=C[C@H]1C[C@@H]2NCC#N)O,100997785,C[C@H]1C[C@H](CNC1)N(CC#N)C2=C3C(=NC=C2)N=CC=N3.Cl,129250767,CC(C)NCCC(C)NCC#N,129265099
NIBR_Screeningdeck_2019,cyanate,"[#8,#7;!$([#7]=[#6](-[#7])-[#7]);!$([#7]-[#6](=[#7])-[#7]);!$([#7]:[#6](:[#7]):[#7])]-C#N",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,48865,CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)NC#N,100975635,C1=CC(=CC(=C1)S(=O)(=O)NC#N)[N+](=O)[O-],100975640,C(#N)NS(=O)(=O)C1=C(C(=C(C(=C1F)F)F)F)F,100975642,C(#N)NS(=O)(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O,100975643,CC1=CC(=C(C(=C1)C)S(=O)(=O)NC#N)C,100975645
NIBR_Screeningdeck_2019,cyanhydrine,"[#8;H1,$([#8]-[#6,#16,#15]=[#8])]-[#6;X4]-[#6]#[#7]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,26302,CCC[C@H](C#N)OS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-],100977703,CCCC[C@](C)(C#N)OS(=O)(=O)C,100977714,C1[C@@H]2C[C@@H]3[C@]([C@H]1C[C@@H]([C@]2(O3)C#N)Br)(C#N)O,100979877,CC(C)[C@@H](C(=O)OCC#N)O,100985363,C1=CC=C(C(=C1)CC2=CC=C(C=C2)C[C@@H](C(=O)OCC#N)O)[N+](=O)[O-],100985366
NIBR_Screeningdeck_2019,cyano_imine,[#7](-[#1])-[#7]=[#6](-[#6]#[#7])-[#6]=[!#6&!#1;!R],1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",2991,C1=COC(=C1)C2=C3C(=O)NN=C3N=C4C2C(=NN4)N/N=C(/C#N)\C(=O)N,100924845,CCOC(=O)NC(=O)/C(=N/NC1=CC(=C(C(=C1)I)CC2=NN(C(=O)C(=C2)C(C)C)C)Cl)/C#N,89028446,C1=CC(=CC=C1NN=C(C=O)C#N)Cl,71406579,CC(=O)C(=NNC1=CC=CC2=C1N=CC=C2)C#N,71411280,CC(C)C(=N)C(=NNC1=CN=CC=C1)C#N,71412877
NIBR_Screeningdeck_2019,cyanopyridone_2,"[#6]-,:1(=,:[#6](-,:[#6](=[#8])-,:[#7]-,:[#6](=,:[#7]-,:1)-,:[!#6&!#1])-[#6]#[#7])-[#6]",1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",3764,CN1C(=O)C(=C(N2C1=NC=N2)C3=CC=CC=C3)C#N,100923993,CC(=O)N(C1=NC(=C(C(=O)N1CC2=CC=CC=C2)C#N)C3=CC=CC=C3)/N=C\C4=CC=CC=C4,100923995,CCCC1=C(C(=O)N=C(N1)SCC(=O)NCCCC(=O)O)C#N,39182624,CCOC(=O)C(C=O)(C1CC1C2=C(C(=O)N=C(N2)SCC3=C(C(=CC=C3)F)F)C#N)N,87583067,CCCSC1=NC(=O)C(=C(N1)C2=CC=CO2)C#N,17434390
NIBR_Screeningdeck_2019,cyanopyridone_1,"N#C-[#6]1~[#6;X3](~[#16&v2;$(S=C-[NH]),$([SH]-C=N),$([SH]-cn),$(S=c[nH])])~[#7]~[*;a,$(*(=*)-*)]~[*;a,$(*(=*)-*)]~[*;a,$(*(=*)-*)]~1",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,2389,C1CC2CC1C3=C2NC(=S)C(=C3)C#N,81532684,C1CN(CCC1C2=C(C(=S)NC(=C2C#N)N)C#N)C(CC=O)C(=O)O,87584706,CCC1=C(C(=S)NN=C1CC)C#N,80404966,C[NH+]1CCC2=C(C1)C(=C(C(=S)N2)C#N)C3=CC=C(C=C3)F,4076705,CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=C(C(=S)NC(=C3C#N)N)C#N.CN1CCOCC1,68995565
NIBR_Screeningdeck_2019,cyclobutene,C1CC=C1,1,0,ANNOTATION,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,27578,C1(=C([C@]2(C(=C([C@]2(C1=O)Cl)Cl)Cl)Cl)Cl)Cl,100976188,C1=CC2C1C3C2C(=C3)CO,100977994,CCCCN(CCCC)C1C=C(C(=C2C(=C(C2=O)C3=C(C=C(C=C3O)N(CCCC)CCCC)O)O)C(=C1)O)O,100978321,CCCCC1=CC(=CC2=C(C(=CC3=CC(=[O+]C(=C3)CCCC)CCCC)C2=O)[O-])C=C(O1)CCCC,100978322,CC\1(C2=CC=CC=C2N(/C1=C\C3C(=C(C3=O)/C=C/4\C(C5=CC=CC=C5N4CCCS(=O)(=O)O)(C)C)O)CCCS(=O)(=O)O)C,100979024
NIBR_Screeningdeck_2019,cycloheximide_derivatives,O=C1CCCC(N1)=O,1,0,ANNOTATION,0,0,Glaxo,N.A.,inhouse,no ref,64988,CC(C)(C)OC(=O)N[C@H]1CCC(=O)N(C1=O)O,100978701,CC(=C1C2C3=CC=CC=C3OC(=C2C(=O)N(C1=O)NC4=CC=C(C=C4)S(=O)(=O)N)O)O,100992181,CC(C)C[C@H]1C(=NC2=CC=CC=C2C(=O)N1)N[C@H]3CCC(=O)NC3=O,100992320,CC[C@@]1(CCC(=O)NC1=O)C2=CC=C(C=C2)S,100993286,C1CNC[C@H]([C@]1(C(=O)CO)OC2=C(C=C(C=C2)C3=CC(=NC=C3)N4C(=O)C5CC5C4=O)C#N)F,129250536
NIBR_Screeningdeck_2019,cyclosporine,"O=C(NCC(NC(C(C(CC=,-C)C)=,-[O,N])C(NCC(NCC(NCC(NCC(NCC(NCC(NCC(NC1)=O)=O)=O)=O)=O)=O)=O)=O)=O)CNC1=O",1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,4341,CC[C@H]1C(=O)N(CC(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,89040398,[3H][C@@]1(C(=O)N[C@@](C(=O)N([C@@](C(=O)N([C@@](C(=O)N([C@@](C(=O)N([C@@](C(=O)N[C@@](C(=O)N(C(C(=O)N([C@@](C(=O)N[C@@](C(=O)N([C@@](C(=O)N1)([3H])CC(C)C)C)([3H])C(C)C)([3H])CC(C)C)C)([3H])[3H])C)([3H])CC)([3H])[C@H]([C@H](C)C/C=C/C)O)C)([3H])C(C)C)C)([3H])CC(C)C)C)([3H])CC(C)C)C)([3H])C)C,11815712,C/C=C/CC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N([C@H](C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N1C)C)C)C)C)C)C)C)C)C)C)C)C)C)C(C)O)O.C/C=C/CC(C)C(C1C(=O)OC(C(C(=O)N(CC(=O)N([C@H](C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N1C)C)C)C)C)C)C)C)C)C)C)C)C)C)NP)C)O.C/C=C/CC(C)C(C(C(=O)O)N(C)C(=O)C(C)N(C)C(=O)C(C)NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(C)N(C)C(=O)C(C)NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)C(C(C)O)NP)O,90718434,,,,
NIBR_Screeningdeck_2019,cysteine hydroxamate,NC(C[S;D1])C([N;H1]([O;D1]))=O,1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",39,C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N[C@@H](CS)C(=O)NO,91182203,CC(=CC1=CC=CO1)C(=O)NC(CS)C(=O)NO,91194406,C([C@@H](C(=O)NO)N)S,71382489,C1=CC(=C(C(=C1)[N+](=O)[O-])O)CN[C@@H](CS)C(=O)NO,90911342,COC1=CC=C(C=C1)S(=O)(=O)N2CCCCC(C2C(=O)NO)CSC3=CC=CC=C3.COC1=CC=C(C=C1)S(=O)(=O)N2CCCCC(C2(CS)C(=O)NO)C3=CC=CC=C3,88136296
NIBR_Screeningdeck_2019,dhp_bis_amino_biscyano,[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#7](-[#1])-[#1])-[#16]-1)-[#6]#[#7],1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",162,C1OC2=C(O1)C=C(C(=C2)C3C(=C(SC(=C3C#N)N)N)C#N)Br,4092186,[CH-]1[CH-][CH-][C-]([CH-]1)C2C(=C(SC(=C2C#N)N)N)C#N.[CH-]1C=CC=C1.[Fe],91928195,,,,,,
NIBR_Screeningdeck_2019,di_oxalic_acid_imide,"[#8]=[#6]-,:[#6](=[#8])-,:[#7]-,:[#6](=[#8])-,:[#6]=[#8]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,160,CCOC(=O)N(C(=O)C(=O)CCBr)C(=O)C(=O)CCBr,87930266,CCCN1C(=O)C(=O)N(C(=O)C1=O)CCC,13553119,CCCCCC(=O)C(=O)N(C(=O)C(=O)CCCCC)C(=O)C(=O)CCCCC,19850622,CCOC(=O)C(=O)N(C1=CC2=CC=CC=C2C=C1)C(=O)C(=O)OCC,19861005,CN(C)C1=CC=C(C=C1)NC(=O)NC2=CC3=C(CN(C3)C(=O)C(CC4=C(C=C(C=C4)Cl)Cl)N)C=C2.COC(=O)C(=O)N(C1=CC2=C(CN(C2)C(=O)C(CC3=C(C=C(C=C3)Cl)Cl)N)C=C1)C(=O)C(=O)OC,87729482
NIBR_Screeningdeck_2019,diacetylene,C#CC#C,1,1,FLAG,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,29954,CN(C)CCNC(=O)C[C@H]1COC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)O1)CC(=O)NCCN(C)C,100978247,CC(C#CC#CC(C)OSC(Cl)(Cl)Cl)OSC(Cl)(Cl)Cl,100979256,CC(C#CC#CC(C)(C1=CC=CC=C1)OSC(Cl)(Cl)Cl)(C2=CC=CC=C2)OSC(Cl)(Cl)Cl,100979260,CC#CC#C/C=C/1\[C@H]([C@@H]([C@]2(O1)CCCCO2)O)O,100982289,CC(=O)C(C#CC#CC(C(=O)C)C(=O)C)C(=O)C,100982417
NIBR_Screeningdeck_2019,diarylamines,c([nv3X2])(c)[NX3H1!R]c([nv3X2])(c),1,0,ANNOTATION,0,0,schorpp,"related to PAINS filter, identify promiscuious binders in alpha screen assays",literature,"Schorpp, K., Rothenaigner, I., Salmina, E., Reinshagen, J., Low, T., Brenke, J. K., et al. (2014). Identification of small-molecule frequent hitters from AlphaScreen high-throughput screens. Journal of biomolecular screening, 19(5), 715-726",71893,CC1=CC(=NN1)NC2=NC(=NC(=C2)N3CCN(CC3)C)SC4CCN(CC4)C(=O)C(=C)C(C)N5C=CC=N5,129254395,CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CNC(=O)C=C)C(F)(F)F)NC3=NC=C(C(=N3)NC4=NC5=C(C=C4)OC(C(N5)O)(C)C)F,129257198,COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C=N,129263534,CC(=O)C1=NN=C(C=C1NCC2=CC=CC=C2F)NC3=NC=C(C=C3)N4CCN(CC4)C(=O)C,129266273,CC1=NC2=CN=C(C=C2N1C(C)C)NC3=NC(=NC=C3)C4=CN(N=C4)S(=O)C5COC5,129269113
NIBR_Screeningdeck_2019,diazo_acyl,O=C-N=!@N,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,11484,CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N=[N+]=[N-])NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCNC(=O)OC2C3CC4CC(C3)CC2C4)NC(=O)OC(C)(C)C,100977869,CC(=CCC/C(=C/COC(=O)N=[N+]=[N-])/C)C,100977973,CCOC(=O)N=NN(C)N=NC(=O)OCC,100984231,C/C(=C/C(=O)OCCOC)/N=NC(=O)N,100989029,COCCCCCC(=O)N=NN,129263053
NIBR_Screeningdeck_2019,diazonium,[#6]~[#7;X2]~[#7;X1],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,50601,CCOC(=C(C(C1=CC=CC=C1OC)O)[N+]#N)[O-],100976230,CCOC(=C(C(C1=CC2=C(C=C1)OCO2)O)[N+]#N)O,100976233,CCOC(=C(C(/C=C/C)O)[N+]#N)O,100976242,CCOC(=C(C(C1=CC=C(C=C1)OC)OC(=O)NS(=O)(=O)C2=CC=C(C=C2)C)[N+]#N)[O-],100976245,C1=CC=C(C=C1)C(CC(=C[N+]#N)[O-])C=O,100976622
NIBR_Screeningdeck_2019,dicarbonimidic_diamide,"[O,S&v2,N&v3;R0]-[C;X3;R0](=[O,S&v2,N&v3;R0])-[O,S&v2,N&v3;R0]-,=[C;X3;R0](=,-[O,S&v2,N&v3;R0])-[O,S&v2,N&v3;R0]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,69000,C[C@@H]([C@@H]1C(O1)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,100976829,C1=CC=C(C=C1)NC(=S)NC(=NCC2=C3C=CC=CC3=CC4=CC=CC=C42)N,100978720,COC(=O)NC(=S)NC1=CC=C(C=C1)[N+](=O)O,100979213,CC(C)(C)OC(=O)NC(=O)O[C@@H]1[C@H]([C@H]([C@H](OC1=C)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4,100981936,CC(C)(C)OC(=O)NCCCN1C(=CC(=N1)C2=CC=C(C=C2)OC[C@H](C(=O)O)O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,129250407
NIBR_Screeningdeck_2019,dicarbonyl_sulfonamide,"[$(N(-C(=O))(-C(=O))(-S(=O))),$(n([#6](=O))([#6](=O))([#16](=O)))]",1,1,FLAG,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",1940,CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)N(C(=O)C)C(=O)NC(C)C,129252573,CC(=C)C(=O)O[N+]1(C(=O)CCC1=O)S(=O)(=O)O,87593672,CC1=NC(=O)N(C(=O)O1)S(=O)(=O)N2C(=O)N=C(OC2=O)C,12300405,C1=CC(=CC=C1C(=O)[O-])S(=O)(=O)N2C(=O)C3=C(C=C(C=C3)Cl)NC2=O.[Na+],23712848,CS(=O)(=O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)N(CCO)C3=CC=CC=C3,68360975
NIBR_Screeningdeck_2019,dicyano_vinyl,"[#6]=,:[#6](C#N)-,:[#6]=,:[#6]C#N",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,30383,C1C[C@@H]2C[C@H]1C3=CC4=C([C@@H]5[C@]23C(=C(C(=C5C#N)C#N)C#N)C#N)C6CC[C@@H]4C6,100977568,C[C@H](C1=CC=CC=C1)NC2=C(C(=C(C(=C2Cl)N[C@H](C)C3=CC=CC=C3)C#N)Cl)C#N,100985373,C(#N)C1=C(C(=C(C(=C1N)Cl)N)C#N)N,100985376,CCN(CC)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2C#N)S(=O)(=O)CC(=O)O)C#N)OC,100988342,CCCCC1(CC(=C(C#N)C#N)C(=C1/C=C/C2=C(C=C(S2)/C=C/C3=CC=C(C=C3)N(CCO)CCO)CO)C#N)CCCC,100988732
NIBR_Screeningdeck_2019,diene_thione,"[#16]=[#6]-1-[#6]=,:[#6]-[!#6&!#1]-[#6]=,:[#6]-1",1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",23,C1=C[NH+](C=CC1=S)CCCCCCCCCC[NH+]2C=CC(=S)C=C2.[Br-].[Br-],18528160,C1=CC=C2C(=C1)C(=S=O)C3=CC=CC=C3S2=O,5183202,C1=CC=C(C=C1)C2=CC(=S)C=C([Se+]2)C3=CC=CC=C3,23263914,C1=COC=C2C1=[S]C=N2,57452439,C1=CNC=C2C1=[S-](=O)C=C2,123746872
NIBR_Screeningdeck_2019,diimino_dihydro_pyrrol_ol,[#7](-[#6](-[#8])=[#6]1)-[#6](=[#7])-[#6]1=[#7],1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,0,,,,,,,,,,
NIBR_Screeningdeck_2019,diketene_acetals,"[!#6]~[#6](~[!#6])=[#6;!$([#6]1=[#6]-[#7,#8,#16&v2]~[#7,#8,#16&v2,#6&X3]~[#7,#8,#16&v2]1)](~[!#6])~[!#6]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,25922,CC1(C([N+](=C(N1[O-])C2=CC=C(C=C2)C3=CSC(=C4SC5=C(S4)SCCS5)S3)[O-])(C)C)C,100976070,CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2].C1=NC(=C2N=CC#S2)S#C1.[Sn].[Sn],100978367,CCSC1=C(SC(=C2SC(=C(S2)C(=O)OC)C(=O)OC)S1)SCC,100978639,C1C(OC(O1)C2=CC=CC=C2)CNCCCNC(=C(NCCCNCC3COC(O3)C4=CC=CC=C4)N=O)NO,100979229,C1=CN=C2C(=N1)[Se]C(=C3[Se]C4=C([Se]3)SC=CS4)[Se]2,100979497
NIBR_Screeningdeck_2019,diketone_1_2,"[#8,#7v3]=!@[#6;$([#6](-[#6])-[#6]),$([#6;H1]=[#7]);!$([#6]1(=O)-,:[#6](=O)-,:[#6;X3]=,:[#6;X3]-,:[#6;X3]=,:[#6;X3]-,:1);!$([#6]1(=O)-[#6](=O)-[#6]=,:[#6]1)]~[#6;$([#6](-[#6])-[#6]),$([#6;H1]=[#7]);!$([#6]1(=O)-,:[#6](=O)-,:[#6;X3]=,:[#6;X3]-,:[#6;X3]=,:[#6;X3]-,:1);!$([#6]1(=O)-[#6](=O)-[#6]=,:[#6]1)]=!@[#8,#7v3]",1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,144356,C=C(C(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=NNC3=CC=CC=C3S(=O)(=O)O)C2=O)S(=O)(=O)O)Br,100975577,C/C(=N/NC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])/C=N\NC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-],100976098,C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=NNC4=CC=C(C=C4)C5=CC=C(C=C5)NN=C6C7=CC=CC=C7C=C(C6=O)C(=O)NC8=CC=CC=C8)C2=O,100976480,C1CCN(CC1)C/C(=N/O)/C(=O)C2=CC=CC=C2,100976697,CCCCCCCC1=CC=C(C=C1)C(=O)C(=O)CC(=O)C(F)(F)F,100976932
NIBR_Screeningdeck_2019,dithiole_2_thione_1,S1SC=CC1=S,1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,12,CC1=NC=C(N=C1)C2=CS(=O)SC2=S,53673196,C1C[S+]=C2C(=CSS2)S1.OS(=O)(=O)[O-],11022627,CC1=C(S(=O)SC1=S)C2=CC=CC=C2,19067725,C1=CSS(=S)C1=S,19067726,C1=CS(=O)SC1=S,88037645
NIBR_Screeningdeck_2019,dithiole_2_thione_2,S1C=CSC1=S,1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,5,CCS1(C(=C(SC1=S)C(=O)O)C(=O)O)CC,88758780,C1=C(SC(=S)S1=S)C(=O)O,91450907,,,,,,
NIBR_Screeningdeck_2019,double_michael_acceptor,"[CH2]=C(-[$([#6]=[#8,#16]),$([#7,#15,#16]=[#8]),$(C#N),$(C(F)(F)F)])-[$([#6]=[#8,#16]),$([#7,#15,#16]=[#8]),$(C#N),$(C(F)(F)F)]",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,5734,CCOC(=O)C(=C)P(=O)(OOCC)OOCC,100913597,C=C(C#N)C(=O)OCCOCCOCCOC(=O)C(=C)C#N,87575026,C=C(C#N)C(=O)O.[Si],87575998,C=C(C(=O)O)C(F)(F)F.C=C(C(=O)O)C(F)(F)F.C12(C(C3(C(C(C1(F)F)(C(C(C2(F)F)(C3(F)F)F)(F)F)F)(F)F)C(OF)(F)F)(F)F)C(OF)(F)F,87584717,CC(C)CCCCCCCCCCCCCCC(=O)C(=C)C(=O)CCCCCCCCCCCCCCC(C)C,87584798
NIBR_Screeningdeck_2019,dye_1,c12cccc(C(=O)N(-&!@C)C(=O)3)c2c3ccc1,1,2,EXCLUDE,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",14212,CC(C)(/C=C/N1C(=O)C2=C3C(=C(C=C2)OC)C=CC=C3C1=O)OO,100975536,CCCCCCC1=CC=C2C3=C4C(=CC=C3)C(=CC=C4C5=C2C1=CC=C5)CCCCCCN6C(=O)C7=C8C(=C(C=C7)C9=CC=C1C2=C(C=CC=C92)C2=C(C=C3C4=C2C1=C(C=C4C(=O)N(C3=O)C1=C(C=CC=C1C(C)C)C(C)C)OC1=CC=C(C=C1)C(C)(C)C)OC1=CC=C(C=C1)C(C)(C)C)C=CC=C8C6=O,100984643,CCN(CC)CCNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)CCN4CCOCC4,100989731,CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CCCCN(CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)S(=O)(=O)C5=C(C=C(C=C5C)C)C)CCCN6C(=O)C7=CC=CC8=C7C(=CC=C8)C6=O)C,100990424,C1=C2C3=C4C(=C1Cl)C(=O)N(C(=O)C4=C(C(=C3C(N(C2=O)CCC5=C(C(=C(C(=C5F)F)F)F)F)O)Cl)Cl)CCC6=C(C(=C(C(=C6F)F)F)F)F,129274373
NIBR_Screeningdeck_2019,dye_2,"N=C1[#6]:,=[#6]C(=[C,N])[#6]:,=[#6]1",1,2,EXCLUDE,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",13702,CC(C)[NH2+]CCNC(=O)C1=NO[N+](=O)C1=C2C=CC(=[N+]([O-])[O-])C=C2,100976215,CCCC[N+](=C1C=CC(=C2C(C(=[N+](CCCC)CCCC(=O)O[C@@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C)C2[O-])[O-])C=C1)CCCC,100976817,COC1=CC(=N)C(=CC1=C(N2CC[NH+](CC2)C3=CC=C(C=C3)[N+](=O)[O-])[O-])Cl,100977894,C[NH+]1C2=CC(=NC(=O)CCCCCCC#C)C=CC2=CC3=C1C=C(C=C3)NC(=O)CCCCCCC#C,100980160,CN(C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)/C=C(/C(=C/C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(C)C)/C5=CC=CS5)\C6=CC=CS6)C,100981214
NIBR_Screeningdeck_2019,dyes_like_NN_doublebond ,[#6][N;R0]=[N;R0][#6],1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,141081,C=C(C(=NC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=C(C3=C2)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)N=C(N)[O-])[O-])Br.[Na+].[Na+].[Na+],100975574,C=C(C(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=C(C=CC(=C4)NC(=O)C(=C)Br)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Br,100975579,CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)NC#N,100975635,CCN(CCO)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)[O-])C.[Na+],100977239,C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)SC3=C(C(C(C3(F)F)(F)F)(F)F)SC4=CC=C(C=C4)N=NC5=C(C=C(C=C5)N)N,100977566
NIBR_Screeningdeck_2019,element_P_count_2,[#15],2,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,269086,C1CC=C(C(C1)OP(C2=CC=CC=C2)C3=CC=CC=C3)COP(C4=CC=CC=C4)C5=CC=CC=C5,100975392,CN([P+]1(N2CCNC(=O)CC(=O)NCCN1CCC2)[S-])/N=C\C3=CC=C(C=C3)O[P+]([S-])(OC4=CC=C(C=C4)/C=N\N([P+]5(N6CCNC(=O)CC(=O)NCCN5CCC6)[S-])C)OC7=CC=C(C=C7)/C=N\N([P+]8(N9CCNC(=O)CC(=O)NCCN8CCC9)[S-])C,100975853,CC1=CC(=CC(=C1)N(C2=CC(=CC(=C2)C)C)PC3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)PN(C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C,100976111,C1CC[C@@H]([C@H](C1)C(=O)NCCCOP(=O)(O)O)C(=O)NCCCOP(=O)(O)O,100976219,C1=CC(=NC=C1OP(=O)(O)O)C2=NC=C(C=C2)OP(=O)(O)O,100976222
NIBR_Screeningdeck_2019,element_S_count_2,[#16],2,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,5293170,CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CS)CS)CC2=CC=CC=C2,100975529,C=C(C(=NC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=C(C3=C2)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)N=C(N)[O-])[O-])Br.[Na+].[Na+].[Na+],100975574,C=C(C(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=NNC3=CC=CC=C3S(=O)(=O)O)C2=O)S(=O)(=O)O)Br,100975577,CC1=CC(=C(C(=C1S(=O)(=O)C(C)C=C)C)S(=O)(=O)C(C)C=C)C,100975603,CC1=CC(=C(C(=C1S(=O)(=O)CC2=CSC=C2)C)S(=O)(=O)CC3=CSC=C3)C,100975605
NIBR_Screeningdeck_2019,elements_forbidden,[!#1;!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#5;!#14;!#53;!#34],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,867738,[HH].[HH].[CH-]=CC=[CH+].[Sn],100975354,CC(C)C(CCCCCC(=O)[O-])OP(=O)([CH2])O.[Na].[Na+],100975371,CCN(CC)CC[S-].[Au+],100975462,CN1CCN(CC1)CC[S-].[Au+],100975463,C=C(C(=NC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=C(C3=C2)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)N=C(N)[O-])[O-])Br.[Na+].[Na+].[Na+],100975574
NIBR_Screeningdeck_2019,elements_penalized,[!#1;!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35],1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,4136683,[HH].[HH].[CH-]=CC=[CH+].[Sn],100975354,CC(C)C(CCCCCC(=O)[O-])OP(=O)([CH2])O.[Na].[Na+],100975371,C[Si](C)(C)CC#C[C@@H]([C@H]([C@@H]([C@@H](C=O)OCC1=CC=CC=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4,100975398,C[Si](C)(C)CC#CCC[C@@H](CC=O)C1=CC=CC=C1,100975400,C[Si](C)(C)C#CC1=CC[C@H](C1)C2=CC=CC=C2,100975409
NIBR_Screeningdeck_2019,en_barbiturates,"C=!@[#6]1~[#6;X3](~[#8;$(O=C),$(O-C=N),$(O-cn)])~[#7]~[#6;X3](~[#8,#16&v2;$(A=C),$(A-C=N),$(A-cn)])~[#7]~[#6;X3](~[#8;$(O=C),$(O-C=N),$(O-cn)])1",1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,152190,CN1C(=O)C(=C/C=C/2\NC3=CC=CC=C3O2)C(=O)N(C1=O)C,100976822,C1(=C2C(=NSS2)Cl)C(=O)NC(=S)NC1=O,100977696,CCN1C(=O)C(=C2C=C(OC3=CC=CC=C32)C4=CC=C(S4)C5=CC=C(C=C5)N(CC)CC)C(=O)N(C1=S)CC,100979475,CCN1C(=O)C(=CC2C=CC=C2)C(=O)N(C1=S)CC,100982550,CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C1=CC=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C)C,100986596
NIBR_Screeningdeck_2019,enamine_aliphatic,"[C;!$(C-[#6;X3,X2]);!$(C-[#7,#8,#16])]=!@[C;!$(C-[#6;X3,X2]);!$(C-[#8,#16]);!$(C(-[#7])[#7])]-N",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,120553,CC(C)(/C=C/N1C(=O)C2=C3C(=C(C=C2)OC)C=CC=C3C1=O)OO,100975536,COC(=O)C(=C)C1=C(C2=CC=CC=C2N1)CCN(CC3=CC=CC=C3)/C=C/CC(CCOCC4=CC=CC=C4)C5OCCO5,100975598,CCOC(=O)N(C(=C(C(F)(F)F)C(F)(F)F)F)N(C(=C(C(F)(F)F)C(F)(F)F)F)C(=O)OCC,100976105,C1OC2=C(O1)C=C(C=C2)C/C=C/[N+](=O)[O-],100976687,CC\1(C2=CC=CC=C2N(/C1=C\C3C(=C(C3=O)/C=C/4\C(C5=CC=CC=C5N4CCCS(=O)(=O)O)(C)C)O)CCCS(=O)(=O)O)C,100979024
NIBR_Screeningdeck_2019,ene_five_het,[#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8],1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",67281,C1=CC2=C(C(=O)N=C2C=C1)NNC3=NC(=O)/C(=C\C4=CC(=O)NC(=O)N4)/S3,100900772,CCN\1C2=C(C=C(C=C2)S(=O)(=O)C(F)(F)F)N(/C1=C\C3=[N+](C(=O)/C(=C/C=C/4\N(C5=CC=CC=C5S4)CC)/S3)CC)CC,87592567,CC1=NC(=CS1)COC2=CC=C(C=C2)/C=C\3/C(=O)N=C(S3)NC4=CC=CC=C4,24505509,CC(=O)N(C1=C(C=C(C=C1)F)F)C2=NC(=CS2)/C=C\3/C(=O)N=C(S3)NC4CCCC4,24508735,C1COCCN1C2=NC(=O)/C(=C/C3=CC=C(C=C3)C#N)/S2,17426597
NIBR_Screeningdeck_2019,ene_five_membered_one,c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6])-[#6]-2=[#8],1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",6279,CCCSC(=C1C(=O)C2=CC=CC=C2C1=O)SCCC,100992795,C1=CC=C2C(=C1)C(=O)C(=CC3=CC=C(C=C3)N(CCCCCCCCCCCCN4C5=CC=CC=C5C6=CC=CC=C64)CCCCCCCCCCCCN7C8=CC=CC=C8C9=CC=CC=C97)C2=O,100995010,CCN(CCOS(=O)(=O)OCCN(CC)C1=CC=C(C=C1)N=NC2=NC(=C(S2)C=C3C(=O)C4=CC=CC=C4C3=O)N5CCCCC5)C6=CC=C(C=C6)N=NC7=NC(=C(S7)C=C8C(=O)C9=CC=CC=C9C8=O)N1CCCCC1,87581645,CC(=O)N(C1=C(C=C(C=C1)F)F)C2=NC(=CS2)C=C3C(=O)C4=CC=CC=C4C3=O,24508683,C1=CC=C(C=C1)C2=C3C=CC(=C4C(=O)C5=CC=CC=C5C4=O)C6=C3C(=CC=C6)S2,12316690
NIBR_Screeningdeck_2019,ene_one_ene,[#6]=!@[#6](-[!#1])-@[#6](=!@[!#6&!#1])-@[#6](=!@[#6])-[!#1],1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",12933,C1/C(=C\C2=CC(=NNC3=CC=CC=C3)C(=O)C=C2)/C(=O)/C(=C/C4=CC(=NNC5=CC=CC=C5)C(=O)C=C4)/C1,100982495,C1/C(=C\C=C\N2C3=CC=CC=C3C=C2)/C(=O)/C(=C/C=C/N4C5=CC=CC=C5C=C4)/C1,100984338,C1/C(=C/C2=CC=CC=C2[N+](=O)[O-])/C(=O)/C(=C\C3=CC=CC=C3[N+](=O)[O-])/C1,100901235,C1C/C(=C/C2=CC=C(C=C2)F)/C(=O)C(=C3SCCCS3)C1,100901327,CC1=CC=CC(=C1)/C=C/2\[C@H]3CC[C@@H](N3C)/C(=C/C4=CC=CC=C4C)/C2=O,100904723
NIBR_Screeningdeck_2019,ene_one_halogen,"[#6]-[#6]=[#6](-[F,Cl,Br,I])-[#6](=[#8])-[#6]",1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",74592,CN(C)/C/1=C(/C(=O)C/C=C\C(C1(OC)OC)Cl)\Cl,100976103,C1(=C([C@]2(C(=C([C@]2(C1=O)Cl)Cl)Cl)Cl)Cl)Cl,100976188,C1=CC=C(C=C1)C(=O)C2C(C3(O2)C(=C(C(=O)C(=C3Cl)Cl)Cl)Cl)(C4=CC=CC=C4)O,100978029,CC[C@H](C)C1=CC(=O)C2=C(C=C3C(=O)C=C(C(=O)C3=C2O1)Cl)COCC4=CC=CC=C4,100984713,C1=CC(=CC=C1NC2=C(C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)[N+](=O)O)Cl)[N+](=O)O,100993379
NIBR_Screeningdeck_2019,enol_ester,"[#6](=O)-O-[#6]=[#6;$([#6]-C#N),$([#6]-[#6]=O),$([#6]-S=O)]",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,20589,CC1=CC=C(C=C1)C2CC(=C3C(=O)C=C(OC3=O)C)NC4=CC=CC=C4N2,100978893,CC(C)(C)C(=O)/C=C(\C1=CC=CC=C1)/OC(=O)C2=CC=CC=C2,100981478,CC(C)(C)OC(=O)/C=C\1/C=C(C(=O)O1)O,100986180,C1=CC=C(C=C1)C(=CC2=CC(=O)C(=O)O2)O,100986181,CC\1=C(C(=O)O/C1=C\C(=O)OC)O,100986182
NIBR_Screeningdeck_2019,enolether_enolester,"[C;!$([#6]1=[#6]-[#6,#7&v3]=,:[#6,#7&v3]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6,#7&v3]=,:[#6,#7&v3]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#6,#7&v3]=,:[#6,#7&v3]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6](=[#8,#7&v3,#16&v2])-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#8]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-1)]=[C;!$([#6]1=[#6]-[#6,#7&v3]=,:[#6,#7&v3]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6,#7&v3]=,:[#6,#7&v3]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#6,#7&v3]=,:[#6,#7&v3]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6](=[#8,#7&v3,#16&v2])-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#8]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-1)]-O-[#6]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,889140,C=COC1=C2C=CC=CC2=NC3=CC=CC=C31,100975634,CC1=CC=C(C=C1)[C@H]2C(=CCN2)OC,100975845,COC[C@@H]1CCC[N+]1(C(=O)OC)N2CC=C([C@@H]2C3=CC=CC=C3)OC,100975846,CCOC(=O)C1(C=C(O[C@@H]([C@@H]1/C=C/C=O)COC(=O)C)C)C(=O)OCC,100975916,CC1=CC=C(C=C1)NC2=CC=C3C(=C(C4=CC=CC=C4C3=O)OC5=CC=C(C=C5)C(C)(C)C)C2=O,100975918
NIBR_Screeningdeck_2019,enyne,C=!@CC#C,1,0,ANNOTATION,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,41210,CCOC(C#C/C=C/C#CC(CC(=O)C1=CC=CC=C1[Si](C)(C)C)O)OCC,100975880,CCCCC#CC(=C)[P+]([O-])(OCC)OCC,100976315,CCO[P+](C(=C(C)C)C#CC1=CC=CC=C1)([O-])OCC,100976316,CCCCC[C@@H](C#C/C=C/Cl)O,100976441,[Li].[Li].CC#CC(=C)C,100978781
NIBR_Screeningdeck_2019,epoxide_terminal,C1O[C;H2]1,1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,108780,CCCCC(CCC)OCC1CO1,100977364,CC(C)C[C@@H]([C@@H]1CO1)N2C(=O)C3=CC=CC=C3C2=O,100977474,C1C(O1)COCCCCOC2=CC=C(C=C2)C3=CC=CC=C3,100977908,[3H]C([3H])([3H])C(=O)N[C@@H]([C@@H](C)C1=CC=CC=C1)C(=O)O[C@H](/C=C/C=C\C=C\C(=O)OC)[C@@]2(CO2)C,100978058,C1[C@@H]2CC3C[C@H]1CC(C2)(C34CO4)C5=NC6=CC=CC=C6S5,100978436
NIBR_Screeningdeck_2019,ergot_alkoloid,"c12c3cccc1ncc2CC4NC[#6]~[#6]-,=C43",1,2,EXCLUDE,0,1,ERGOT_ALKALOID,Ergot alkaloids and close analogues,inhouse,no ref,10392,CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=CN(C4=CC=CC2=C34)CCCN)N(C1)C,100996019,C[C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@](C)(C(=O)O)O,129260616,CCC(CO)NC(=O)C1C[C@]2([C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C)C,129260692,CCN(CC)C(=O)NC1CC2(C(CC3=C(NC4=CC=CC2=C34)C5CCCC5)N(C1)C)O,129260801,CCNC(=O)N(C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C,89048418
NIBR_Screeningdeck_2019,ester_count_3,[#6]-[O]-!@C(=O)-[#6],3,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,421556,CC(C)CC(=O)OCP(COC(=O)CC(C)C)COC(=O)CC(C)C,100975475,C/C=C(/C)\C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7C([C@]6([C@H](C[C@]5([C@@H]4CC3)OC(=O)C)O)OC(=O)C)(C)O)C)OC(=O)C)O)C,100975503,CC(=O)OCCCN1[C@H]([C@H](CC1=O)OC(=O)C)OC(=O)C,100975543,COC(=O)C([C@@H]1C[C@@H](C=C1)OC(=O)C2=CC=CC=C2)C(=O)OC,100975595,CC(=O)OCC[C@H]([C@H]([C@H]([C@@H](C=C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100975740
NIBR_Screeningdeck_2019,ester_count_5,[#6]-[O]-!@C(=O)-[#6],5,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,66039,CC(=O)OCC[C@H]([C@H]([C@H]([C@@H](C=C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100975740,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2SC3=CC=CC=C3)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100976161,CCC(C)C(=O)O[C@@H]1C2C[C@](C2[C@H]3[C@@]4([C@@H]([C@]5(C[C@@H]([C@@H]([C@@H]5[C@H]([C@@]3(C1=O)CO4)OC(=O)C)OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C)C)(C)OC(=O)C,100976210,CC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C)OCCCCCCCCC(=O)OC)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)COC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1,100976384,CC(=O)OC1=CC=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CC4N2CCC5=CC(=C(C=C45)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100976399
NIBR_Screeningdeck_2019,ether_bond_count_5,[C;X4]-O-[C;X4],5,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,324556,C1COCCN1C[C@@H]2COCC3(O2)COC[C@H](O3)CN4CCOCC4,100975583,C1COCCOCCN2CCOCCOCCN1C[C@@H]3CN(CC4(O3)COC[C@@H](C2)O4)CC5=CC=CC=C5,100975585,CCCCCCCCC(C(=O)N1CCOCCOCCOCCOCC1)OC2=CC=CC=C2OCCOC3=CC=CC=C3OC(CCCCCCCC)C(=O)N4CCOCCOCCOCCOCC4,100975672,CCCCC[C@H]([C@@H]1[C@@H]2C[C@H](C[C@@H]3C[C@H](C[C@@H]4C[C@H](CC(=O)/C(=C\C=C/C=C/C=C\C=C\[C@@H]([C@H](OC1=O)C)O[Si](C)(C)C(C)(C)C)/C)OC(O4)(C)C)OC(O3)(C)C)OC(O2)(C)C)O[Si](C)(C)C(C)(C)C,100975693,C1=CC=C(C=C1)COC[C@]2(C=C[C@@H]([C@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6,100975873
NIBR_Screeningdeck_2019,farnesyl_geranyl,"[CH3]-[CH,$(C=C),$(C-[OH])](-[CH3])=,-[CH2,CH&X3,$([CH]-[OH])]-[CH2]-[CH2]-[CH,$(C=C),$(C-[OH])](-[CH3])=,-[CH2,CH&X3,$([CH]-[OH])]-[CH2]-[CH2]-[CH,$(C=C),$(C-[OH])](-[CH3])=,-[CH2,CH&X3,$([CH]-[OH])]-[CH2]",1,2,EXCLUDE,0,1,LIPID,Lipids and close analogues,inhouse,no ref,24113,CC(=CCC/C(=C/CC/C(=C/COC(=O)N=[N+]=[N-])/C)/C)C,100977974,CC(=CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(OCCC#N)OCCC#N)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,100979312,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C(=O)OC)/C)/C)/C)/C)/C)C,100984914,C[C@@H](CCC[C@@H](C)CCCC(C)CCOCC(COCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)CCCC(C)C,100991361,CCC1=C2C=C3C(=C(C(=N3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=CC(=C1C=O)N2)N5)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)C(=O)O)C(=O)O)C,100993406
NIBR_Screeningdeck_2019,fatty_acid,"C~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@C(=O)-[O,N!$(N-a)]",1,2,EXCLUDE,0,1,LIPID,Lipids and close analogues,inhouse,no ref,381157,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)CCCCCCCCCCCNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)/C=N\OCC4=CC=C(C=C4)C5=CC=CC=C5,100975353,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7C([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C,100975482,CC/C=C\C/C=C\C/C=C/C=C/[C@@H](C/C=C\CCCCCC(=O)OC)O,100975955,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+],100976385,CCCCCCCCCCCCCC(=O)NCCC1=CC=C(C=C1)OC(=O)CCCCCCCCCCCCC,100977007
NIBR_Screeningdeck_2019,flavonoid,"c12-,:[#6](=O)-,:[#6]~[#6](-c3ccccc3)-,:[#8]-,:c1cccc2",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,68001,C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)OC)O)O)O)O)O)O)O,100976459,C1=CC=C(C=C1)/C=C/C(=O)OC[C@H]([C@@H]2[C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O,100976676,C1=CC(=CC=C1C[C@]2(C(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O,100979934,CC(=O)OC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC(=O)C)OC,100982374,CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC(=O)C)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)OC(=O)C)OC(=O)C)OC)OC(=O)C,100983073
NIBR_Screeningdeck_2019,fluorene_fmoc,[C;X4]1-c2ccccc2-c3ccccc3-1,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,301533,CC(C)(C)OC(=O)[C@@H](CC(=O)OC)NC1(C2=CC=CC=C2C3=CC=CC=C31)C4=CC=CC=C4,100975759,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=NNC(=O)C[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OC(=O)C)OC(=O)C)OC(=O)C,100977685,CSCC[C@@H](C(=NCC(=N[C@@H](CC1=CNC2=CC=CC=C21)C(=N[C@@H](CCSC)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC3=CC=CC=C3)C(=N)O)O)O)O)O)O)N=C([C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)N=C([C@H](CC(=O)O)N=C([C@H](CCCN=C(O)OCC5C6=CC=CC=C6C7=CC=CC=C57)NC(=O)C8=CC=C(C=C8)C(=O)C9=CC=CC=C9)O)O)O,100977870,CC1(COC2(C3=C(C=CC(=C3)Br)C4=C2C=C(C=C4)Br)OC1)C,100978474,COC1=C2CC3=CC=CC=C3C2=C(C=C1)OC,100980551
NIBR_Screeningdeck_2019,fluorescein,"[#6;$(C14(ccC(=O)O4)c2ccc(-[O,S,N])cc2Oc3ccccc31),$(C1(ccC(=O)O)=C2C=CC(=[O,N,S])C=C2Oc3ccccc31),$(c1(-ccC(=O)O)c2ccc(=[O,N,S])cc2oc3ccccc31)]1(ccC(=O)O)~[#6]2~[#6]~[#6]~[#6]~[#6]~[#6]2~[#8]~c3ccccc31",1,2,EXCLUDE,0,1,ASSAY_TOOL,"Compounds carrying a non-isotopic label, such as biotin or a fluorescent label",inhouse,no ref,18656,C1CC(=O)N(C1=O)OC(=O)C2=CC3=C(C=C2)C(=O)OC34C5=CC(=C(C=C5OC6=CC(=C(C=C46)F)O)O)F,100975413,C1=CC2=C(C=C1NC(=S)NCCNC(=O)CCCCCCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O,100976390,CCOC(=O)OC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)C4=CC=CC=C4C(=O)OC(=O)OCC,100976936,CC[NH2+]C1=CC2=C(C(=C1)C)C(=C3C(=CC(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)O,100979325,CC(C)[C@@H](C(=N[C@@H](CCCCN=C(C1=CC(=C(C=C1)C2=C3C=CC(=CC3=[O+]C4=C2C=CC(=C4)N(C)C)N(C)C)C(=O)O)O)C(=O)O)O)N=C(CN=C([C@H](CC(=O)O)N=C([C@H](C(C)C)N=C([C@H](CCC(=O)O)N=C([C@H](CC(=O)O)N=C(CN=C(C=NN=C(C5=CC6=C(C=C5)C(=O)OC67C8=CC(=C(C=C8OC9=CC(=C(C=C79)Cl)O)O)Cl)O)O)O)O)O)O)O)O,100979588
NIBR_Screeningdeck_2019,fluoro_methyl_ketone,[#6]-C(=O)-[CH2]-F,1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,4159,C[C@@H](C(=O)N[C@](C)(C(=O)CF)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1,100916672,C(C(=O)C(F)(F)F)F.O,87581262,CC[C@]1(CC(=NO1)C2=CC=CC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)CF,87590671,C(C(=O)C(=O)F)F,87598956,CC1(CCOC2=C1C=C(C=C2)F)CC(=O)CF,89032053
NIBR_Screeningdeck_2019,four_nitriles,C#N.C#N.C#N.C#N,1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",20088,C1=CC(=CC=C1C2=CC=C(C=C2)C(C(C3=CC=C(C=C3)C4=CC=C(C=C4)/C(=C(/C5=CC=C(C=C5)C(=C=[N-])C#N)\C#N)/C#N)(C#N)C#N)(C#N)C#N)/C(=C(/C6=CC=C(C=C6)C(=C=[N-])C#N)\C#N)/C#N,100976407,C1=CC(=C(C#N)C(=C2C=CC(=C(C#N)C#N)C=C2)C#N)C=CC1=C(C#N)C#N,100976409,C(=C(C#N)C(=NC(=C(C#N)C#N)C#N)C#N)=[N-],100977476,C1C[C@@H]2C[C@H]1C3=CC4=C([C@@H]5[C@]23C(=C(C(=C5C#N)C#N)C#N)C#N)C6CC[C@@H]4C6,100977568,C1C2C3=CC=CC=C3C1C45C2=CC67C8CC(C69C4C(=C(C5(C79C#N)C#N)C#N)C#N)C1=CC=CC=C81,100977571
NIBR_Screeningdeck_2019,furane_pyrrole_thiophene_count_2,"[o,n,s]1[c;R1,$(c-A)][c;R1,$(c-A)][c;R1,$(c-A)][c;R1,$(c-A)]1",2,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,458764,CC1=CC(=C(C(=C1S(=O)(=O)CC2=CSC=C2)C)S(=O)(=O)CC3=CSC=C3)C,100975605,C1=C(SC(=C1)C2=CC=C(S2)C3=CC=C(S3)COCC(CO)O)COCC(CO)O,100976097,CCN(C1=CC=C(C=C1)/C=C/C2=CC=C(S2)/C=C(/C(=O)NC3C(CCCC3)C)\C#N)CC4=CC=CC=C4CN(C5=CC=C(C=C5)/C=C/C6=CC=C(S6)/C=C(/C(=O)NC7C(CCCC7)C)\C#N)CC,100976115,C1CCN(C1)C2=CC=C(S2)/C=C/C3=CC=C(S3)C(=C(C#N)C#N)C#N,100976129,CCN(CC)C1=CC=C(C=C1)C2=CC=C(S2)C(=C(C#N)C#N)C3=CC=C(S3)C4=CC=C(C=C4)N(CC)CCOC5=C(C=CC(=C5)N)N,100976133
NIBR_Screeningdeck_2019,fused_cyclopentene_quinolines,C1=CC2c3ccccc3NCC2C1,1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,31835,C1CCN(CC1)C(=O)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@H]3C=CC4)C5=C(C=C(C=C5)Cl)Cl,42228108,COC1=C(C=C(C=C1)[C@H]2[C@@H]3CC=C[C@H]3C4=C(N2)C=CC(=C4)S(=O)(=O)NC5=CC=C(C=C5)C(=O)O)[N+](=O)[O-],100904692,C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C4=CC=CC=C4C=C3)C5=CC(=CC=C5)NC(=O)C6=CC=CC7=CC=CC=C76,100911001,CC1=C(C2=C(O1)C=C(C(=O)C2=O)Br)C(=O)OCOC(=O)C3C4CC=CC4C5=C(N3)C(=CC=C5)I,89033662,CC(=O)C1=CC2=C(C=C1)NC[C@@H]3[C@H]2C=CC3,68364299
NIBR_Screeningdeck_2019,glycoside_01,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]1-O-[CH2][CH](-O2)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]2-O",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,38502,C[C@@H]1[C@H]([C@@H](C[C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC)OC)OC)OC)OC(=O)C)O[Si](C)(C)C(C)(C)C,100975995,CC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C)OCCCCCCCCC(=O)OC)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)COC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1,100976384,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+],100976385,C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)OC)O)O)O)O)O)O)O,100976459,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)NC(=O)C[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC=C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100976742
NIBR_Screeningdeck_2019,glycoside_02,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]1-O-[CH](-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)]-O2)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]2-O",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,78760,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2SC3=CC=CC=C3)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100976161,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H](C(=O)O)N)CO)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)N)O)C(=O)O)O)O,100976162,CCCCCCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O,100976848,CCCCCCCCCCCCOCC(COCCCCCCCCCCCC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O,100976866,C1[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCCCN=[N+]=[N-])COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OC(O1)C9=CC=CC=C9,100977157
NIBR_Screeningdeck_2019,glycoside_03,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]1-O-[CH](-[CX4;$([CH]-O),$([CH]-[N!H0]),H2]-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)]-O2)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]2-O",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,49645,C[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO[C@@]3(O[C@@H]4[C@H]([C@@H]([C@H](O[C@@H]4O3)COC(=O)CCl)OC(=O)C)OC(=O)C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100976263,CC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C)OCCCCCCCCC(=O)OC)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)COC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1,100976384,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+],100976385,CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)N)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)N)O)O)O,100978756,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OCCCNC(=O)CCCS)NC(=O)C)O)O)O,100982182
NIBR_Screeningdeck_2019,glycoside_04,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]1-O-[CH](-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2]-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)]-O2)[CH]2-O",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,46643,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H](C(=O)O)N)CO)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)N)O)C(=O)O)O)O,100976162,CC(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)O,100978487,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=C(C(=C4C3=O)O)O)OC)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O,100978779,C[C@@H]1C(=N[C@H](C(=O)O[C@@H]([C@@H](C(=N[C@@H](C(=N[C@@H](C(=N[C@@H](C(=N[C@@H](C(=N[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@@H](C(=N[C@H](C(=N[C@@H](C(=N[C@H](C(=NCC(=N[C@H](C(=N1)O)CC(C)C)O)O)C2=CC=C(C=C2)O)O)[C@@H](C)O)O)C3=CC=C(C=C3)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CCCN)O)CC6=CC=CC=C6)O)[C@H](C)O)O)C7=CC=C(C=C7)O)O)C8=CC=C(C=C8)O)O)[C@@H](C)O)O)CCCN)O)C9=CC=C(C=C9)O)O)N=C([C@H](CC(=N)O)N=C(CCCCCC(C)C)O)O)C(=N)O)C1=CC(=C(C=C1)O)Cl)O,100983426,CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H]2COCO[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]1O2)O)OC)CO)O)O,100984500
NIBR_Screeningdeck_2019,glycoside_05,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]1-O-[CH](-O2)-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2]-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)]-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,4176,C[Si](C)(C)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC(=C3)C=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)C4=CC=C(C=C4)C=O,100989754,CC(=O)OC[C@@H]1[C@@H](C[C@@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100993140,CCOC(=O)CCC1(OC[C@@H]2[C@@H](O1)[C@H]3[C@H]([C@H](O2)O[C@@H]4[C@@H]([C@H]([C@H]5[C@H](O4)COC(O5)(C)CC(=O)OCC)OC(=O)C)OC(=O)C)OC(O3)(C)CCC(=O)OCC)C,100993318,CCCCCCCC(CC(=O)O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)OC(=O)CCC(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)CCCCC)O)OC(=O)CC(CCCCC)OC(=O)CCCCC)CO)OC(=O)CCCCC,100993350,C1[C@@H]2[C@H]([C@@H]3[C@@H](O3)[C@H](O2)O[C@@H]4[C@H]5[C@H](O5)[C@H]6[C@H](O4)COC(O6)C7=CC=CC=C7)OC(O1)C8=CC=CC=C8,100997895
NIBR_Screeningdeck_2019,glycoside_06,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)]1-O-[CH2][CH](-O2)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]2-O",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,519,CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)CO[C@H]4[C@@H]([C@@H]5[C@H]([C@H](O4)CO[C@H]6[C@@H]([C@H]([C@@H](O6)COC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OC(O5)(C)C)O)C,100996860,CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)C,100916855,CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C.CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C.CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C.CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C,44195060,C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)OCO3)CC6=CC7=C(C=C6)OCO7,101728075,C([C@@H]1[C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O,101728903
NIBR_Screeningdeck_2019,glycoside_07,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)]1-O-[CH](-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)]-O2)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]2-O",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,649,C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\C=C(/C)\Cl)/Cl)\O)/C4=O)CC(=O)N)O)O)O)O,100975898,C([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@@H]([C@@H]([C@H](C(O3)O)O)O)O)CO)O)O)O,100995678,CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C,14355722,CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC2C(C(C(O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5,3438740,C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@](C)(CC/C=C(\C)/C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]4C[C@@]5(CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)C5CC4(C)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)C)O)O)C=C)O)O)O,44188621
NIBR_Screeningdeck_2019,glycoside_08,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)]1-O-[CH](-[CX4;$([CH]-O),$([CH]-[N!H0]),H2]-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)]-O2)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]2-O",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,959,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2O[C@H]3[C@@H](COC([C@@H]3O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O[C@@H]5COC([C@@H]([C@H]5O)O)O)O)CO)O)O)O)O,100920816,C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(CC2[C@]1([C@@H]([C@@H]([C@@]3(C2=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6C([C@@H]([C@@H](C(O6)C(=O)O)O)O[C@H]7[C@H](C([C@@H](O7)CO)O)O)O[C@H]8C([C@@H]([C@H](C(O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C,89040856,C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4CC5C6CC[C@@H]([C@]6(CC=C5[C@@]7(C4C[C@@H](CC7)OS(=O)(=O)[O-])C)C)[C@@](C)(CC(=O)CC(C)C)O)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O.[Na+],23700031,COC1CCC(OC1)OC2COC(CC2OC3CCC(O3)CO)OC4CCC(OC4)OC5COC(C(C5OC6CCC(O6)CO)O)OC7CCC(OC7)OC8COC(CC8OC9CCC(O9)CO)OC,88878302,C=CCO[C@H]1[C@@H](O[C@H]([C@@H]1OCC2=CC=CC=C2)O[C@H]3[C@@H](CO[C@@H]([C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)COCC7=CC=CC=C7,21599579
NIBR_Screeningdeck_2019,glycoside_09,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)]1-O-[CH](-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2]-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)]-O2)[CH]2-O",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,520,C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O1)CO)O)O,100980731,CC1(O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O1)O[C@H]3[C@@H]([C@H]([C@@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC[C@@H]7[C@H]8[C@@H]([C@@H]9[C@H](O7)OC(O9)(C)C)OC(O8)(C)C)CO)C,100996862,COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@H]([C@@H]([C@H](O5)CO)O)O)O)O,16007208,C[C@@H]1CC(=O)O[C@@]12CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C,11194202,CO[C@@H]1[C@H]([C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)OCC4=CC=CC=C4)O[C@H]5[C@H]([C@@H]([C@H](O5)COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8,101744313
NIBR_Screeningdeck_2019,glycoside_10,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)]1-O-[CH](-O2)-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2]-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)]-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,4760,CCCCCCCCCCC(CO[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O)O)O,100987239,CCOC(=O)CC1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C,100993319,C=CCOC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)OCC=C)OC(=O)OCC=C)OC(=O)OCC=C)COC(=O)OCC=C)OC(=O)OCC=C)OC(=O)OCC=C)OC(=O)OCC=C,100995471,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)CCCCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,87592163,C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO[C@]4([C@H]([C@@H]([C@H](O4)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O,134687223
NIBR_Screeningdeck_2019,glycoside_11,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]1-O-[CH2][CH](-O2)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)](-O)-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,345,CCCCCCCCO[C@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O,100988834,CO[C@H]1[C@@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8,100914116,C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N)O)O)N,11193583,C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)C3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)CC4CC[C@H]([C@@H](C4)OC)OC(=O)OC[C@@]5([C@H]([C@@H]([C@H](O5)COC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)/C)O)OC)C)C)/C)OC,11194198,C[C@H]1[C@@H]([C@@H]2[C@H]([C@H](O1)OC[C@@H]3[C@@H]4[C@H]([C@@H](O3)OC)OC(O4)(C)C)OC(=O)O2)OC(=O)C,21589109
NIBR_Screeningdeck_2019,glycoside_12,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]1-O-[CH](-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]C(=O)-O)]-O2)-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)](-O)-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,317,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O,12304961,COC1C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O,44388302,C[C@H]1C[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)N)N)O)CO)N)O,68351947,C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C.C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O,89188581,C1[C@H]([C@@H]([C@H]([C@H](O1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H](O4)COCC5=CC=CC=C5)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1,21599586
NIBR_Screeningdeck_2019,glycoside_13,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]1-O-[CH](-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]C(=O)-O)]-O2)-[CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)](-O)-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,453,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2O[C@H]3[C@@H](COC([C@@H]3O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O[C@@H]5COC([C@@H]([C@H]5O)O)O)O)CO)O)O)O)O,100920816,C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)OC)O)OC)[C@H]3C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4(C[C@@H]([C@@H]6[C@@]5(CC[C@@H]([C@@H]6O)O)C)OS(=O)(=O)[O-])O)C)O.[Na+],23714843,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O,6708646,CC1C(C(C(C(O1)OC2C(C(OC2O[C@H]3CC[C@@]4(C5CC[C@@H]6C7C(CC[C@@]7(CCC6([C@@]5(CCC4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)CO)O)O)O)O,6711518,C([C@@H]1[C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O,101728903
NIBR_Screeningdeck_2019,glycoside_14,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CH]1-O-[CH2]C(-O2)(-O)-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]C(=O)-O)]-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,76,C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O1)CO)O)O,100980731,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O,25157272,CCC(C)CCCC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)OC(=O)C)OC(=O)CCCC(C)CC)O)COC(=O)C,10259007,CCCCCOC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O,70544721,C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@]3([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1,101861676
NIBR_Screeningdeck_2019,glycoside_15,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)]1-O-[CH2][CH](-O2)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)](-O)-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,621,C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO[C@]4([C@H]([C@@H]([C@H](O4)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O,134687223,C(C1C(C(C(C(O1)OC2(C(C(C(O2)COC3(C(C(C(O3)CO)O)O)CO)O)O)CO)O)O)O)O,12304825,CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]3[C@H](O3)[C@H](O2)COC(=O)C4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6,11180526,CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,21592751,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)O)O)O)O)O,21592754
NIBR_Screeningdeck_2019,glycoside_16,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)]1-O-[CH](-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]C(=O)-O)]-O2)-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)](-O)-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,313,CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@@H]([C@H](O2)COC)O)O)O,11177287,CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)O[C@H]6[C@@H]7[C@@H](O7)[C@H](O6)COC(=O)C8=CC=CC=C8)O[C@@H]9[C@H]([C@@H]([C@H](O9)COCC1=CC=CC=C1)OCC1=CC=CC=C1)O[C@H]1[C@@H]2[C@@H](O2)[C@H](O1)COC(=O)C1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1,11194253,C(CC(CC(=O)O)(C(=O)O)OC1C(C(C(O1)CO)OC2C(C(C(O2)CO)O)OC3C(C(C(O3)CO)O)O)O)C(=O)O.[Na].[Na].[Na],24835907,C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]2OC(=O)C)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(\C=C\C=C\C=C\C=C\C=C(\C=C\C=C(\C)/Cl)/Cl)/O)/C4=O)CC(=O)N)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C,54676004,CCCCOC1C(OC(C1OC(=O)C2=CC=CC=C2)OCC3C(C(C(O3)OCCCC=C)OC(=O)C4=CC=CC=C4)OC5C(C(C(O5)CO)OCCCC)OC(=O)C6=CC=CC=C6)CO,89059363
NIBR_Screeningdeck_2019,glycoside_17,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)]1-O-[CH](-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]C(=O)-O)]-O2)-[CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)](-O)-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,308,C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@@]3(O1)CO)CO)O,134688406,CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)O[C@H]6[C@@H]7[C@@H](O7)[C@H](O6)COC(=O)C8=CC=CC=C8)O[C@@H]9[C@H]([C@@H]([C@H](O9)COCC1=CC=CC=C1)OCC1=CC=CC=C1)O[C@H]1[C@@H]2[C@@H](O2)[C@H](O1)COC(=O)C1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1,11194253,C([C@@H]1[C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)CO[C@H]6[C@H]([C@@H]([C@@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)O)O)O,101728905,C(CC(CC(=O)O)(C(=O)O)OC1C(C(C(O1)CO)OC2C(C(C(O2)CO)O)OC3C(C(C(O3)CO)O)O)O)C(=O)O.[Na].[Na].[Na],24835907,CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)OCC3=CC=CC=C3,129878057
NIBR_Screeningdeck_2019,glycoside_18,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)]1-O-[CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)](-O2)-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2]-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]C(=O)-O)]-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,34,CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@@H](C[C@@H](O2)O[C@@H]3C[C@@H]([C@@H](O3)COC(=O)C4=CC=C(C=C4)C)OC(=O)C5=CC=C(C=C5)C)OC(=O)C6=CC=C(C=C6)C,99653277,C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@@H](C([C@](O2)(COC(=O)C3=CC=CC=C3)O[C@@H]4[C@H](C([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9,89402640,C1[C@H]([C@H](C(O1)OC2[C@@H]([C@@H](CO2)O)O)O)O,91085185,C([C@@H]1[C@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O,69859018,C1CC(OC1)OC2CCCO2,12367604
NIBR_Screeningdeck_2019,glycoside_19,"[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]-C(=O)-O)](-O1)[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;H1,$([C]-[CH3]),$([C]-[CH2]-O),$(CC(=O)-O)]1-O-[CH2]C(-O2)(-O)-[CX4;$([CH]-O),$([CH]-[N!H0]),H2][CX4;$([CH]-O),$([CH]-[N!H0]),H2]-[CX4;H2,$([CH]-[CH3]),$([CH]-[CH2]-O),$([CH]C(=O)-O)]-2",1,2,EXCLUDE,0,1,GLYCOSIDE,Glycosides and Glycans (and least 2 sugar rings linked gy a gycisode bond),inhouse,no ref,312,C([C@@H]1C([C@H]([C@@](O1)(COC[C@@H]2C([C@@H]([C@@H](C(O2)CO)O)O)O)COC3([C@@H](C([C@H](O3)CO)O)O)COC4([C@@H](C([C@H](O4)CO)O)O)CO)O)O)O,89038944,C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@@]3(O1)CO)CO)O,134688406,C1C[C@@]2(CO[C@@]3(CCCO3)CO2)OC1,15440447,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO[C@]7([C@H]([C@@H]([C@H](O7)CO)O)O)CO[C@]8([C@H]([C@@H]([C@H](O8)CO)O)O)CO[C@]9([C@H]([C@@H]([C@H](O9)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O,131674907,COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC)OC)OC)CO[C@]3([C@H]([C@@H]([C@H](O3)COC)OC)OC)CO[C@]4([C@H]([C@@H]([C@H](O4)COC)OC)OC)CO[C@]5([C@H]([C@@H]([C@H](O5)COC)OC)OC)CO)OC)OC)OC,101257026
NIBR_Screeningdeck_2019,grignard,"C[Mg][F,Cl,Br,I]",1,2,EXCLUDE,0,0,Inpharmatica,filter groups that are generally undesirable during drug design,literature,Inpharmatica Inc. http://www.inpharmatica.co.uk/,0,,,,,,,,,,
NIBR_Screeningdeck_2019,guanidines,N=C(N)N,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,2573522,CC(C(CCCCCC(=O)O)CC(=O)O)N=C(N)N,100975377,C(=NC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(N)N,100975685,C1=CC=C(C=C1)CN=C(NC#N)NC2=CC=CC=C2,100977762,CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)OC1=CC=C(C=C1)N=C(N)N,100977784,C[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CN=CN3)CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N,100978099
NIBR_Screeningdeck_2019,gylcerol_long_chain_ether,"C~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@O-[CH2]-[CH](-O)-[CH2]-O",1,2,EXCLUDE,0,1,LIPID,Lipids and close analogues,inhouse,no ref,12228,CCCCCCCCCCCCOCC(COCCCCCCCCCCCC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)O,100976865,CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(CCCCCC)C1=CC=C(C=C1)[N+](=O)[O-])OCCCCCCCCCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2,100980605,CCCCCCCCCCCCCCCCOC[C@@H](COC(=O)C)O,100993552,C[C@H](CCCC(C)C)CCO[C@@H](COCCCCCCCCCCCCCCCCOC[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@H](CO)O)O)O)OCC[C@H](C)CCCC(C)C)CO[C@H]2[C@@H]([C@H]([C@@H](O2)[C@H](CO)O)O)O,100922386,C(CCCCCOCC(COCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,100922662
NIBR_Screeningdeck_2019,halo_alkynes,"C#C-[Cl,Br,I]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,8984,CCCCCC#C[I+]OS(=O)(=O)C1=CC=C(C=C1)C,100981514,C1=CC=C(C(=C1)C#CBr)Cl,100989073,CC(C)NC[C@@H](COC1=CC=C(C=C1)NC(=O)CCC#CI)O,100992076,C(#CCl)C(Cl)(Cl)[GeH3],100992969,[HH].[HH].[HH].C(#CBr)[C](Br)Br.[Sn],100992970
NIBR_Screeningdeck_2019,halo_ether,"[Cl,Br,I][CX4][CX4][$([O,S,N]*),Cl,Br,I]",1,2,EXCLUDE,0,0,Inpharmatica,filter groups that are generally undesirable during drug design,literature,Inpharmatica Inc. http://www.inpharmatica.co.uk/,592666,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H]4[C@@]5([C@@]3(CCC[C@@H]5O)CO4)Br,100975869,CCOC(=O)C1(C[C@@H](O[C@@H]([C@@H]1/C=C/C=O)COC(=O)C)CCl)C(=O)OCC,100975917,CN(C)/C/1=C(/C(=O)C/C=C\C(C1(OC)OC)Cl)\Cl,100976103,CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](C=CCN1C(=O)OCC(Cl)(Cl)Cl)O,100976184,C1(=C([C@]2(C(=C([C@]2(C1=O)Cl)Cl)Cl)Cl)Cl)Cl,100976188
NIBR_Screeningdeck_2019,halo_olefin_bis_EWG,"C([Cl,Br,I,$(O(S(=O)(=O)))])=C([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])",1,2,EXCLUDE,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",1385,CCOC1=C(C=CC(=C1)/C(=C(\C(=O)C2=CC=C(C=C2)Cl)/S(=O)(=O)CC3=CC=C(C=C3)Cl)/I)O,87579783,CC(C(=C(C(=O)O)C(=O)O)Cl)I,87597550,CC(=C)[C@H](C1=CC(=CO1)Cl)NC2=C(NS(=O)N2)/N=C/3\C=CC(=C(C3=O)S(=O)(=O)N4CCCC4)Cl,89040895,CCOC(=O)/C(=C(/C1=CC=CC=C1)\Cl)/C#N,12321305,CCOC(=O)C(=C(C1=CC=C(C=C1)[N+](=O)[O-])Cl)C(=O)OCC,12321306
NIBR_Screeningdeck_2019,halo_phenoxy_ketone,"[#6]-[#6](-[#6]-[#8,#16]-[c]1:[c](-[#17,#9]):[c]:[c]:[c]:[c]1-[#17,#9])=[#8]",1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,2348,C1=CC(=CC=C1C(=O)/C(=C(/C2=CC(=C(C=C2)[N+](=O)[O-])O)\I)/SC3=C(C(=C(C(=C3F)F)F)F)F)Br,87580361,CCOC(=O)[C@H](CC1=CC=C(C=C1)NC(=O)C2=C(C=NC=C2Cl)Cl)NC3=C(C(=O)C3(C)C)SC4=C(C(=C(C(=C4F)F)F)F)F,87582649,CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC(=O)COC4=C(C(=C(C(=C4F)F)F)F)F)C,87590904,CC(C1=CC=C(C=C1)C(=O)CSC2=C(C=CC=C2Cl)Cl)NC(=O)C,24521567,CC(=O)CSC1=C(C(=C(C(=C1F)F)C(=O)O)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F)F,89040422
NIBR_Screeningdeck_2019,halogen_aliphatic_count_3,"[C;!$(C(Cl)(Cl)Cl);!$(C(F)F)]-[F,Cl,Br,I]",3,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,99966,COC(=O)C1C(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,100976187,C1(=C([C@]2(C(=C([C@]2(C1=O)Cl)Cl)Cl)Cl)Cl)Cl,100976188,C1=CC(C=C1)C=CC2=C([C](C(=C(C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)Cl)C(=C2Cl)Cl)Cl)Cl,100976667,C1[C@@H]2[C@@H]3[C@@H]([C@H]4[C@H]5C3C1C[C@@H]5[C@H]([C@@H]4Br)Br)[C@@H]([C@H]2Br)Br,100977186,CC[Si](CC)(CC)O[C@H]1[C@H]([C@H](O[C@@H]([C@H]1I)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2[Se]C3=CC=CC=C3)OC4=CC5=CC6=C(C(=O)[C@H](C(C6)[C@@H](C(=O)[C@@H]7[C@H](OC8(O7)CCCC8)C)OC)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CBr)O)OO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CBr)O)O[C@H]1[C@@H]([C@]([C@H]([C@@H](O1)C)OC(=O)C(C)C)(C)O)I)SC1=CC=CC=C1)SC1=CC=CC=C1)C(=C5C(=C4)OCOCC1=CC=CC=C1)O)C)OC(=O)C)C)OC,100977496
NIBR_Screeningdeck_2019,halogen_alkyl,"[Cl,Br,I]-[CX4;!$(C([F,Cl,Br,I])[F,Cl,Br,I])]",1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,2040384,CCOC(=O)C(C(=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC)C(C(=O)C)(C(=O)NC)Cl,100975523,C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@]([C@H]3CO)(C)O)C)(C)C)Br,100975614,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H]4[C@@]5([C@@]3(CCC[C@@H]5O)CO4)Br,100975869,CCOC(=O)C1(C[C@@H](O[C@@H]([C@@H]1/C=C/C=O)COC(=O)C)CCl)C(=O)OCC,100975917,CN(C)/C/1=C(/C(=O)C/C=C\C(C1(OC)OC)Cl)\Cl,100976103
NIBR_Screeningdeck_2019,halogen_alkyl_count_2,"[Cl,Br,I]-[CX4;!$(C([F,Cl,Br,I])[F,Cl,Br,I])]",2,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,163539,C1(=C([C@]2(C(=C([C@]2(C1=O)Cl)Cl)Cl)Cl)Cl)Cl,100976188,C1[C@@H]2[C@@H]3[C@@H]([C@H]4[C@H]5C3C1C[C@@H]5[C@H]([C@@H]4Br)Br)[C@@H]([C@H]2Br)Br,100977186,COC(=O)C1=C(OC(=C1)COC(=O)CCl)CBr,100977232,CC(=O)N[C@@H]1[C@H]([C@H]2[C@@H](COC(O2)C3=CC=CC=C3)O[C@H]1OC4CCCCC4)N5CCN(CC5)CCOC(=O)CCCC6=CC=C(C=C6)N(CCCl)CCCl,100977463,CC[Si](CC)(CC)O[C@H]1[C@H]([C@H](O[C@@H]([C@H]1I)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2[Se]C3=CC=CC=C3)OC4=CC5=CC6=C(C(=O)[C@H](C(C6)[C@@H](C(=O)[C@@H]7[C@H](OC8(O7)CCCC8)C)OC)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CBr)O)OO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CBr)O)O[C@H]1[C@@H]([C@]([C@H]([C@@H](O1)C)OC(=O)C(C)C)(C)O)I)SC1=CC=CC=C1)SC1=CC=CC=C1)C(=C5C(=C4)OCOCC1=CC=CC=C1)O)C)OC(=O)C)C)OC,100977496
NIBR_Screeningdeck_2019,halogen_aromatic_count_3,"c-[F,Cl,Br,I]",3,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,2111217,C1=CC=C(C=C1)P(CC2=CC(=CC(=C2C3=C(C=C(C=C3CP(C4=CC=CC=C4)C5=CC=CC=C5)Cl)Cl)Cl)Cl)C6=CC=CC=C6,100975419,CC1=CC(=C2C(=C1)S(=O)(=O)C3=CC(=CC(=C3O[P+](O2)([O-])OC4=C(C(=C(C(=C4F)F)F)F)F)C(C)(C)C)C)C(C)(C)C,100975432,C(#N)NS(=O)(=O)C1=C(C(=C(C(=C1F)F)F)F)F,100975642,C(#N)NS(=O)(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O,100975643,C1(=C(C(=C(C(=C1F)F)F)F)F)OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,100976322
NIBR_Screeningdeck_2019,halogen_heteroatom_bond,"[#8,#7,#15,#16,#14,#5]-[F!$(F-[#14])!$(F-S(=O)(=O)-[#6])!$(F-S(F)(F)),Cl,Br,I]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,315823,CC(C)(C)C1=CC(=C2C(=C1)S(=O)(=O)C3=CC(=CC(=C3OP(O2)(Cl)(Cl)Cl)C(C)(C)C)C(C)(C)C)C(C)(C)C,100975428,CC1=CC(=C2C(=C1)SC3=CC(=CC(=C3O[P+](O2)([O-])Cl)C)C)C,100975431,CN(/N=C\C1=CC=CC=C1)[P+]([S-])(Cl)Cl,100975852,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)OS(=O)(=O)F)C(C(F)(F)F)(C(F)(F)F)F,100975882,C1=CC=C(C=C1)P(CC2=C(C=CC(=C2)C#N)C#N)(C3=CC=CC=C3)(C4=CC=CC=C4)Br,100975952
NIBR_Screeningdeck_2019,halogen_hypervalent,"*~[F,Cl,Br,I]~*",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,30182,C1=CC=C(C=C1)[I+]NS(=O)(=O)C2=CC=CC=N2,100978607,CCCCCC#C[I+]OS(=O)(=O)C1=CC=C(C=C1)C,100981514,C[Si](C)(C)/C=C\[I+]C1=CC=CC=C1,100990299,CCC(=O)C1=C(C(=C(C(=C1)C2=CC=CC=C2)O)[I+]C3=CC=CC=C3)[O-],100990662,C(F)(F)(F)[I+]Cl,100994413
NIBR_Screeningdeck_2019,halogen_vinyl,"C=!@C-[F,Cl,Br,I]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,268584,C=C(C(=NC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=C(C3=C2)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)N=C(N)[O-])[O-])Br.[Na+].[Na+].[Na+],100975574,C=C(C(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=NNC3=CC=CC=C3S(=O)(=O)O)C2=O)S(=O)(=O)O)Br,100975577,C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\C=C(/C)\Cl)/Cl)\O)/C4=O)CC(=O)N)O)O)O)O,100975898,CCOC(=O)N(C(=C(C(F)(F)F)C(F)(F)F)F)N(C(=C(C(F)(F)F)C(F)(F)F)F)C(=O)OCC,100976105,CCCCC[C@@H](C#C/C=C/Cl)O,100976441
NIBR_Screeningdeck_2019,halogenated_hetero_aromates,"[F,Cl,Br,I]-[c;$(c1n[a;!$(a=*)][a;!$(a=*)][a;!$(a=*)]n1),$(c1n[a;!$(a=*)]n[a;!$(a=*)][a;!$(a=*)]1),$(c1nn[a;!$(a=*)][a;!$(a=*)][a;!$(a=*)]1),$(c1c(-[$([#6,#7,#15,#16]~[#8;X1]),$(C#N),$(C=N)])[a;!$(a=*)][a;!$(a=*)][a;!$(a=*)]n1),$(c1n[a;!$(a=*)]c(-[$([#6,#7,#15,#16]~[#8;X1]),$(C#N),$(C=N)])[a;!$(a=*)][a;!$(a=*)]1),$(c1c(-[$([#6,#7,#15,#16]~[#8;X1]),$(C#N),$(C=N)])[a;!$(a=*)]n[a;!$(a=*)][a;!$(a=*)]1)]",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,622380,[2H]C1=CC=NC(=C1C(=O)O)Cl,100978762,C1[C@@H](C[C@@]([C@H]1COCC2=CC=CC=C2)(COCC3=CC=CC=C3)F)N4C=NC5=C4N=C(N=C5Cl)N,100979856,COC1=C(C=CC(=C1)S(=O)(=O)CCS(=O)(=O)O)NC2=NC(=NC(=N2)C3=CC=C(C4=CC=CC=C43)[O-])Cl.[Na+],100981228,CC1=CC(=NC(=N1)Cl)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F,100982267,C1C(C(=O)NC2=C1C(=NC(=N2)N)Br)C3=CC=CC=C3,100988440
NIBR_Screeningdeck_2019,hemiacetal,[#6]-O[CH1](-[#6])[OH1],1,0,ANNOTATION,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",122827,C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)OC(=O)C)O[Si](C)(C)C(C)(C)C,100975989,C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)O)CO)OC(=O)C,100976319,CC(=O)OC[C@@H]1[C@H](C[C@@H]([C@H](O1)O)OC(=O)C)OC(=O)C,100976412,CCCCCC(O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,100976554,C=C[C@H]1[C@@H]([C@@H]([C@@H](C(O1)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4,100977027
NIBR_Screeningdeck_2019,hetero_imides,[!#6]-[CH2]-N1C(=O)CCC(=O)1,1,2,EXCLUDE,0,0,LINT,"reactive groups and compounds or functionalities that have been shown to be mutagenic or carcinogenic, or tend to give false positives in high-throughput screens",literature,"Blake, J. F. Identification and evaluation of molecular properties related to preclinical optimization and clinical fate. Med. Chem. (Sharjah, United Arab Emirates) 2005, 1, 649– 655, DOI: 10.2174/157340605774598081",10129,C1CC(=O)N(C1=O)CN2CC[Se]CC2,100999419,CCC1=C(C2=CC=CC=C2O1)CN(C)CN3C(=O)CC4(C3=O)CCCC4,133746967,C1C[C@@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)N(C3=O)CNC4=CC(=C(C=C4)Cl)Cl,100906012,C1C[C@@H](CN(C1)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C4=NC5=CC=CC=C5O4,100906595,CCCCC#CC1([C@@H]2CC[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)COCC4=CC=CC=C4)O,100924373
NIBR_Screeningdeck_2019,heteroarylsulfides,"[SX2]-[#6R1]2=,:[#7R1]-,:[#6R1]=,:[#6R1]-,:[#7R2]3-,:[#6R1](=O)-,:[#7R1]-,:[#7R1]=,:[#6R2]23",1,0,ANNOTATION,0,0,schorpp,"related to PAINS filter, identify promiscuious binders in alpha screen assays",literature,"Schorpp, K., Rothenaigner, I., Salmina, E., Reinshagen, J., Low, T., Brenke, J. K., et al. (2014). Identification of small-molecule frequent hitters from AlphaScreen high-throughput screens. Journal of biomolecular screening, 19(5), 715-726",713,CCC1=CC(=CC=C1)NC(=O)CN2C(=O)N3C=CN=C(C3=N2)SC4=CC=CC=C4,53012164,C1CCC(CC1)SC2=NC=CN3C2=NN(C3=O)CC(=O)NC4CCCC4,53142049,C1=CC(=CC(=C1)C(F)(F)F)C2=NOC(=N2)CN3C(=O)N4C=CN=C(C4=N3)SCC5=CC=C(C=C5)Cl,98485116,C1=CC=C(C=C1)CSC2=NC=CN3C2=NNC3=O,49816152,,
NIBR_Screeningdeck_2019,heterocycle_exo_double_bond_1,"[#6]=!@[#6]1~[#6]=,:[#6]-,:[!#6]~[#6;X3](~[!#6])-,:1",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,109994,CC1=CC=CC=C1C2=C/C(=C/3\C=C(OC3=O)C4=CC=CC=C4C)/C(=O)O2,100999975,CC1=C(NC(=C1C(=O)N2CCN(CC2)C)CN(C)S(=O)(=O)C=C)/C=C/3\C4=C(C=CC(=C4)S(=O)(=O)N(C)C5=CC(=CC=C5)Cl)NC3=O,129257227,CN1C2=C(C=CC(=C2)C(=O)OC)/C(=C(\C3=CC=CC=C3)/OC)/C1=O,129257887,C1=C2/C(=C\3/C4=CC(=CN=C4NC3=O)Br)/C(=O)NC2=NC=C1Br,129262305,C1=CC\2=C(NC(=O)/C2=C/3\C4=C(N=CC=C4)N(C3=O)N)N=C1,129262330
NIBR_Screeningdeck_2019,heterocycle_exo_double_bond_2,"C=!@[#6]1~[#6;X3](~[#8;$(O=C),$(O-C=N),$(O-cn)])~[#7]-[#7]~[#6;X3](~[#8;$(O=C),$(O-C=N),$(O-cn)])~1",1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,11960,C1=CC=C(C=C1)N2C(=O)C(=C/C=C/C3=CC=C(C=C3)O)C(=O)N2C4=CC=CC=C4,89027382,C1CCC2(CC1)OC(=C(S2)C=C3C(=O)N(N(C3=O)C4CC=CC=C4)C5CC=CC=C5)[O-],123763335,CCN(CCS(=O)(=O)O)C1=CC(=C(C=C1)/C=C\2/C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)OCC)C,14366203,CCOC\1=NN(C(=O)/C1=C/NCC2=C(C=C(C=C2)Cl)Cl)C3=CC=CC=C3,20850867,CC1=C(C=C(C=C1)OCCOCCOC2=CC=CC(=C2)C=C3C(=O)NN(C3=O)C4=CC=CC=C4)C,4078560
NIBR_Screeningdeck_2019,heterocycle_exo_double_bond_3,"C=!@[#6]1~[#6;X3](~[#7,#8,#16v2])~[#7;X2]~[#6;X3;H1,$([#6]-[#6])]~[#8,#7&v3,#16v2]~1",1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,6214,CC(C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3)N/C(=C\4/C(=NC=N4)NC)/N=C,129261045,C1=CC(=CC=C1/C=C\2/C(=O)N=CN2)[O-],100916669,C=C(NC\1=NC=N/C1=C(/N)\Cl)Cl,89029325,CC1=C(C=CC(=C1)N2CCOCC2)NC(=C)NC\3=NC=N/C3=C(/N)\OC4CCCCC4,89029326,C1=CC=C2C(=C1)C=CN\3C2=NC(=O)/C3=C\C4=CC=C(C=C4)[N+](=O)[O-],12311950
NIBR_Screeningdeck_2019,heterocycle_exo_double_bond_4,"C=!@[#6]1~[#6;X3](~[#16&v2])~[#7]~[#7]=,:[#6]~1",1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,597,CC\1=NN(C(=S)/C1=C/NC2=CC=C(C=C2)N=O)C3=CC=CC=C3,89033625,CC\1=NN(C(=S)/C1=C(\N[C@H]2[C@H](CCCC2)N/C(=C/3\C(=S)N(N=C3C)C4=CC=CC=C4)/C5=CC=CC=C5)/C6=CC=CC=C6)C7=CC=CC=C7,99653230,CCSC1=NN=C(C1=C)N,124007105,C=C1C(=CNC2=NC(=CS2)C3=CC=CC=C3)C(=S)N(N1)C4=CC=CC=C4,3435610,CC1=CC=CC(=C1)C2=NC(=C3C(=NN=C3SC)N)ON2,27371220
NIBR_Screeningdeck_2019,heterocycle_exo_double_bond_5,"[#6]=!@[#6]1~[#6;X3](~[#8;$([#8]=[#6]),$([#8]-[#6]=,:[#7])])~[!#6]-,:[#7;X2]=,:[#6]-,:1",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,42441,CCCCC1=C(SC(=C1CCCC)/C=C\2/C(=NOC2=O)C3=CC=CC=C3)/C=C/C4=CC=C(C=C4)N(CCO)CCO,100986669,CCC(=C)/C=C/C(=C\C)/N1C(=O)/C(=C/C2=CC=C(S2)C)/C(=N1)C,100909461,CC\1=NN(C(=O)/C1=C/C=C/C2=CC=C(C=C2)N(C)C)C3=[N+](C4=CC=CC=C4S3)C.COS(=O)(=O)[O-],87589781,CC\1=NN(C(=O)/C1=C/C2=C/C(=N/NC3=CC=C(C=C3)OC)/C(=O)C=C2)C4=CC=CC=[N+]4C,87589788,CC\1=NN(C(=O)/C1=C/C2=C[N+](=CC=C2)C)C3=CC=C(C=C3)[N+](=O)[O-],87589852
NIBR_Screeningdeck_2019,HOBT_ester,"O=C(-[!N])O[$(nnn),$([#7]-[#7]=[#7])]",1,2,EXCLUDE,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",1638,CCC(CC)(C(=O)ON1C2=CC=CC=C2N=N1)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35,100987501,CC(C)C(C(=O)NC(CO)C(=O)ON1C2=CC=CC=C2N=N1)N,100992825,CC(=O)ON1N=C(N=N1)C2=CN=C(S2)Br,87578715,C[C@H]1C[C@H]([C@H](O[C@H]1CC=C(C)C=C[C@@H]2C[C@@]3(C[C@H](O2)CC(=O)ON4C5=C(C=CC=N5)N=N4)CO3)C)NC(=O)C=C[C@H](C)OC(=O)C,123757011,CCN(CC)CCNC(=O)C1=C(NC(=C1C)C(C2C3=C(C=CC(=C3)F)NC2=O)OC(=O)ON4C5=CC=CC=C5N=N4)C,123759534
NIBR_Screeningdeck_2019,hydantoin,C1NC(=O)NC(=O)1,1,0,ANNOTATION,0,0,Brenk,"Unwanted functionalities like potentially mutagenic groups, unfavourable pharmacokinetic properties, reactive groups, or compounds which are likely to interfere with typical HTS assays",literature,"Brenk, R.; Schipani, A.; James, D.; Krasowski, A.; Gilbert, I. H.; Frearson, J.; Wyatt, P. G. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem 2008, 3, 435– 444, DOI: 10.1002/cmdc.200700139",481712,CCN1C(C(=O)N(C1=O)CC)C2CCCCC2,100982891,COC1=C(C=C(C=C1)CN2C(C(=O)N(C2=O)C3=CC=C(C=C3)F)CC4=CC(=NO4)C5=CC=CC=C5)OC,100983126,CCCCCCCCCN1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3,100984811,CC(C)CC(C(CN(CC(C)C)C(=O)CC1C(=O)NC(=O)N1)O)NC(=O)CC2=CC=C(C=C2)OC,100987200,COC1=CC=C(C=C1)N2C(=O)[C@@H](NC2=O)CC3=CC=CC=C3,100988887
NIBR_Screeningdeck_2019,hydrazine,NN,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,4065977,CCC1=CC=CC=C1N=NNC2=CC=CC=C2C(=O)OC,100975505,C=C(C(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=NNC3=CC=CC=C3S(=O)(=O)O)C2=O)S(=O)(=O)O)Br,100975577,C1CN([C@@H](CN1)C#N)NC2=CC=C(C=C2)[N+](=O)[O-],100975744,COC[C@@H]1CCCN1/N=C\C2=CC=C(C=C2)OC,100975839,COC[C@@H]1CCC[N+]1(C(=O)OC)N2CC=C([C@@H]2C3=CC=CC=C3)OC,100975846
NIBR_Screeningdeck_2019,hydrazine_1_2_diacyl_acyclic,O=C-!@N-!@N-!@C=O,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,277639,CCOC(=O)N(C(=C(C(F)(F)F)C(F)(F)F)F)N(C(=C(C(F)(F)F)C(F)(F)F)F)C(=O)OCC,100976105,C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)N)OCCCSC5CC(=O)N(C5=O)CCCCCC(=O)NNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7,100977290,CC(C)(C)OC(=O)NNC(=O)[C@@H](CCSC)NC(=O)OCC1=CC=CC=C1,100983581,CCON(C(=O)C1=CC=C(C=C1)OC)N(C(=O)C2=CC=C(C=C2)OC)OCC,100986750,CC1=CC=C(C=C1)CON(C(=O)C)N(C(=O)C)OCC2=CC=C(C=C2)C,100986756
NIBR_Screeningdeck_2019,hydrazine_aldehyde,[CH1;R0]=[N;R0][N;R0],1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,879645,CN(/N=C\C1=CC=CC=C1)[P+]2(N3CCCNCCNCCCN2CC3)[S-],100975850,CN(/N=C\C1=CC=CC=C1)[P+]([S-])(Cl)Cl,100975852,CN([P+]1(N2CCNC(=O)CC(=O)NCCN1CCC2)[S-])/N=C\C3=CC=C(C=C3)O[P+]([S-])(OC4=CC=C(C=C4)/C=N\N([P+]5(N6CCNC(=O)CC(=O)NCCN5CCC6)[S-])C)OC7=CC=C(C=C7)/C=N\N([P+]8(N9CCNC(=O)CC(=O)NCCN8CCC9)[S-])C,100975853,C/C(=N/NC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])/C=N\NC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-],100976098,CCOC(=O)NC(C(Cl)(Cl)Cl)N(C1=CC=CC=C1)/N=C\C2=CN(N=C2)C3=CC=CC=C3,100977199
NIBR_Screeningdeck_2019,hydrazine_ketone,[CH0]=[N;R0][N;R0],1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,492160,C=C(C(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=NNC3=CC=CC=C3S(=O)(=O)O)C2=O)S(=O)(=O)O)Br,100975577,C/C(=N/NC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])/C=N\NC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-],100976098,C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=NNC4=CC=C(C=C4)C5=CC=C(C=C5)NN=C6C7=CC=CC=C7C=C(C6=O)C(=O)NC8=CC=CC=C8)C2=O,100976480,C1CC[C@H]2[C@@H](C1)/C(=N\NC(=O)N)/C[C@@H]([Se]2)C3=CC=CC=C3,100978172,CC1=CC=C(C=C1)S(=O)(=O)N/N=C\2/CC[C@]34[C@]2(C3)C=CC=CC4,100979106
NIBR_Screeningdeck_2019,hydrazothiourea,N=NC(=S)N,1,2,EXCLUDE,0,0,Glaxo,N.A.,inhouse,no ref,1190,CCNC(=S)N=NC(=C1C=CC=CN1O)C,100998880,CN(C1=CC=CC=C1)C(=S)/N=N\N,89025273,CC1=NC2=CN(C3=S(C2=N1)N(N=N3)C)NC,87929349,C1CCC2C(C1)CCCC2CC3=[N+]=NC(=S)N3C4CC(CC(C4)C(F)(F)F)C(F)(F)F,124017161,C1=CNC=CC1=C2C=CN(C=C2)C3=NC(=O)SC3=CN=NC(=S)N,3436029
NIBR_Screeningdeck_2019,hydroquinone,"c(-[O,N,S;!$(N[C,S]=O);H1,H2;R0])1ccc(-[O,N,S;!$(N[C,S]=O);H1,H2;R0])cc1",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,189980,CCN(CC)C1=CC=C(C=C1)C2=CC=C(S2)C(=C(C#N)C#N)C3=CC=C(S3)C4=CC=C(C=C4)N(CC)CCOC5=C(C=CC(=C5)N)N,100976133,CS(=O)C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3,100976473,C1C[C@]2(CO[C@@H]3[C@H]2C(C1=O)CC4=C(C=CC(=C34)O)O)O,100976543,COC1=CC=CC2=C(C(=CC(=C21)O)C[C@H](CC(=O)OC)O)O,100978982,CCOCCOC1=NC(=O)NC(=N1)NC2=C(C(=C(C(=C2C)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O)C)S(=O)(=O)O)C,100979431
NIBR_Screeningdeck_2019,hydroxamic_acid,C(=O)N[OH],1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,180705,CC(C)(C)C1=CC(=C(C=C1)OCC(=O)NO)OCCOCCOC2=C(C=CC(=C2)C(C)(C)C)OCC(=O)NO,100975669,CCCCCCCCCCCCCCC(C(=O)NO)OC1=CC=CC=C1OCCOCCOC2=CC=CC=C2OC(CCCCCCCCCCCCCC)C(=O)NO,100975671,CC1(CC2(N(CO1)C3=CC=CC=C3C(=O)N2O)C)C,100975985,CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C(=O)NO,100976723,CCOC(=O)C1(C(=O)N(C(=O)O1)O)C,100976729
NIBR_Screeningdeck_2019,hydroxy_methyl_amine,[#7]-[C;H2]-[O;H],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,17522,CN1CC(C(N(C1=O)CO)O)O,100978304,C(C(=O)NCC(=O)O)NCO,100982455,CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)NCO)O)C,100993460,CCN(CC)[P+](CNCO)(N(CC)CC)[O-],100998901,C1C2=C(C=CC3=CC=CC=C23)OCN1CO,100999112
NIBR_Screeningdeck_2019,hydroxyl_amine_ester,"[#7]O[#6,#16]=O",2,2,EXCLUDE,0,0,Schneider,"derived from the ZINC filter set,flag unwanted chemical substructures for library design",literature,"Reutlinger, M., Rodrigues, T., Schneider, P., & Schneider, G. (2014). Multi‐objective molecular de novo design by adaptive fragment prioritization. Angewandte Chemie International Edition, 53(16), 4244-4248.",33762,CCCCCCCCS(=O)(=O)O/N=C(\C1=CC=CC=C1)/C(=O)C2=CC=CC=C2,100990386,CC(C)C[C@@H](C(=O)[C@]1(CC(=O)N(C1=O)OS(=O)(=O)C)CC2=CC=CC=C2)NC(=O)C,100994984,C1=CC2=C(C=C1S(=O)(=O)O[NH3+])SC(=N2)[NH+]=NC3=NC4=C(S3)C=C(C=C4)S(=O)(=O)O[NH3+],100997852,C1C[Se]CCN1OC(=O)/C=C\C(=O)ON2CC[Se]CC2,100999421,CCCCCCCCCCCC[NH2+]OC(=[O+])/C=C/C=C\C(=[O+])O[NH2+]CCCCCCCCCCCC,100999497
NIBR_Screeningdeck_2019,hydroxyl_count_6,[#6;!$([#6]=[!#6])]-[OH],6,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,285118,C[C@H]1CC[C@H]2C([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C(C)C)O)C)O)O)O)(C)O,100975477,C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\C=C(/C)\Cl)/Cl)\O)/C4=O)CC(=O)N)O)O)O)O,100975898,CC([C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(=C)C)O,100975967,C(C(CO)NC1=N[C@@H]2[C@H](O1)[C@H]([C@@H]([C@@]2(CO)O)O)O)O,100976127,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H](C(=O)O)N)CO)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)N)O)C(=O)O)O)O,100976162
NIBR_Screeningdeck_2019,hypofluorous_sulfinic_anhydride_FOSO,O=S(*)OF,1,2,EXCLUDE,0,0,Inpharmatica,filter groups that are generally undesirable during drug design,literature,Inpharmatica Inc. http://www.inpharmatica.co.uk/,521,[Li+].[C-](C(F)(F)F)(F)S(=O)(=O)OF,87576337,C1CC2=C(C=CC(=C2)C(F)(F)S(=O)(=O)OF)N3[C@H]1CN(CC3)CC4=CC=CC=C4,87581139,CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC(C)(C)CC(F)(F)S(=O)(=O)OF,87586294,C1(=C(C(=C(C(=C1F)F)F)F)F)OC2=C(C(=C(C(=C2F)F)F)F)F.O=S(=O)(OF)OF,87596913,OS(=O)OF.F[Sb](F)(F)(F)F,134687901
NIBR_Screeningdeck_2019,imidazol_2_halogenated,"[F,Cl,Br,I]-[#6;$(c1[n;X2]aa[a;!c]1),$(C1=N[#7]-,:[#6](=,:[#8,#7&v3,#16&v2])-,:[#7&v3,#16&v2,#8]-1),$(C1=N-[#8,#7&v3,#16&v2]-,:[#8,#7&v3,#16&v2]-,:[#6]1=,:[#8,#7&v3,#16&v2]),$(C1=N-[#6](=,:[#8,#7&v3,#16&v2])-,:[#8,#7&v3,#16&v2]-,:[#8,#7&v3,#16&v2]-1)]=,:[#7;X2]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,88510,CC1(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N3C=NC4=C(C3=O)N=C(N4[C@H]5[C@H]6[C@@H]([C@H](O5)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)OC(O6)(C)C)Br)CO)C,100976472,C1=NN=CN1C2=NNC(=N2)Br,100977965,CC(=O)NC1=NC(=O)C2=C(N1)N(C(=N2)Cl)CC3=CC=CC=C3,100978790,CC(C)C1=NC2=C(C(=N1)N)N=C(N2CCOC[P+]([O-])(OC(C)C)OC(C)C)Br,100979349,C1=C2C=C(C(=CC2=NC3=C1N(C(=N3)Br)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl)Cl,100982607
NIBR_Screeningdeck_2019,imidic_anhydrides,"O=[#6]-,:[#8]-,:[#6]=,:[#7&X2,+1]",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,119569,CC(C)C(=O)NC1=NC(=NC2=C1C=CN2[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O[P+](=O)O)OC(=O)N(C7=CC=CC=C7)C8=CC=CC=C8,100976280,C1=CC=NC(=C1)C2=NC(=CC=C2)OC(=O)C3C=CC=C3,100976934,CC(C)C(C1=NC2=CC=CC=C2C(=O)O1)NC(=O)OCC3=CC=CC=C3,100978787,CCN(CC)C1=NC2=C(C=C(C=C2C(=O)O1)[N+](=O)[O-])[N+](=O)[O-],100981061,CC(=C)C(=O)OC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)OC(=O)C(=C)C)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6,100981170
NIBR_Screeningdeck_2019,imine_nonterminal,"[#6,#8,#16]-C(=[NH1])[#6,#8,#16]",1,1,FLAG,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",90787,CCN(CC)C[NH+]=C(C=C)O,100975415,CC(=C)C(=[NH+]CN(C)C)O,100975417,CC1=CC=C(C=C1)[C@@H]2[C@@](O2)(C#N)C(=N)OCC(C)C,100975699,COC(=N)C1([C@H](O1)C2=C(C=CC(=C2)Cl)Cl)C(=N)OC,100975704,CC[C@@]1([C@@](O1)(C#N)C(=N)OC)C2=CC=CC=C2,100975713
NIBR_Screeningdeck_2019,imine_terminal,"[#6,#8,#16]-[CH1]=[NH1]",1,2,EXCLUDE,1,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,34595,C=[C+]C=N,100983883,C1=CC(=CC=C1C#N)C(=O)C=N,100990978,C1=CC(=CC=C1C=N)N[N+](=O)C2=CC=C(C=C2)C=N,100991657,C1CCC(=CC2=CC=CO2)[C](C1)C[C@H]3C=[NH+]C4=CC=CC=C34,100993243,CCC1=NN(C(=S)N1/[NH+]=C\C=C\C2=CC=CC=C2)N3N=C(N(C3=S)/[NH+]=C\C=C\C4=CC=CC=C4)CC,100999780
NIBR_Screeningdeck_2019,imine_halogenated,"[F,Cl,Br,I]-[C;!$(C1=N[#7]-,:[#6](=,:[#8,#7&v3,#16&v2])-,:[#7&v3,#6&X3]=,:[#7&v3,#6&X3]-1);!$(C1=N[#7]-,:[#6](=,:[#8,#7&v3,#16&v2])-,:[#7&v3,#16&v2,#8]-1);!$(C1=N-[#8,#7&v3,#16&v2]-,:[#8,#7&v3,#16&v2]-,:[#6]1=,:[#8,#7&v3,#16&v2]);!$(C1=N-[#6](=,:[#8,#7&v3,#16&v2])-,:[#8,#7&v3,#16&v2]-,:[#8,#7&v3,#16&v2]-1);!$(C1=N-[#6](=,:[#8,#7&v3,#16&v2])-,:[#8,#7&v3,#16&v2]-,:[#7&v3,#6&X3]=,:[#7&v3,#6&X3]-1);!$(C1=N-[#6](=,:[#8,#7&v3,#16&v2])-,:[#7&v3,#6&X3]=,:[#7&v3,#6&X3]-,:[#8,#7&v3,#16&v2]-1);!$(C1=N-[#6]=,:[#6]-[#8,#7&v3,#16&v2]-,:[#6]1=,:[#8,#7&v3,#16&v2])]=N",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,29861,CC1(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N=CN=C3C(=C(NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])[O-])N=C(N3[C@H]5[C@H]6[C@@H]([C@H](O5)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)OC(O6)(C)C)Br)CO[Si](C)(C)C(C)(C)C)C,100976471,CCOC(=O)C1=CC=C(C=C1)N=C(Cl)Cl,100977252,CCC(C)CN=C(Cl)Cl,100977254,CCOC(=O)/C(=C\1/C(=NSS1)Cl)/[N+](=O)[O-],100977690,C1C(=O)/C(=C\2/C(=NSS2)Cl)/C(=O)O1,100977693
NIBR_Screeningdeck_2019,imine_one_five_membered,[#6]-1=[!#1]-[!#6&!#1]-[#6](-[#6]-1=[!#6&!#1;!R])=[#8],1,0,ANNOTATION,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",11524,CC1=NN(C(=O)C1=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-],100981067,C1=CC=C(C=C1)C(=CC2=CC(=O)C(=O)O2)O,100986181,C1CC(=C(C2=CC=C1C=C2)O)C3=CC(=O)C(=O)O3,100986192,CC1=NN(C(=O)C1=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5,100995331,CCN(CC)C1=CC=C(C=C1)N=C2C(=NN(C2=O)C3=C(C=C(C=C3Cl)Cl)Cl)NC4=CC=CC=C4,100998797
NIBR_Screeningdeck_2019,imine_one_isatin,[#8]=[#6]-2-[#6](=!@[#7]-[#7])-c:1:c:c:c:c:c:1-[#7]-2,1,1,FLAG,0,0,PAINS_A,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",26404,CCCCCCN1C2=CC=CC=C2/C(=N/NC(=O)C)/C1=O,89041557,CCN(CC1=CC=CC=C1)CN2C3=CC(=C(C=C3/C(=N/NC(=S)N)/C2=O)C)Br,44399982,CC1=CC=C(C=C1)OCC(=O)N/N=C\2/C3=C(C=CC(=C3)Br)N(C2=O)C,12843404,CC1=CC(=C(C=C1Cl)OC)NC(=S)N/N=C/2\C3=C(C=CC(=C3)S(=O)(=O)N4CCOCC4)N(C2=O)CC5=CC=C(C=C5)Cl,99658207,CN1CCN(CC1)CN2C3=CC(=C(C=C3/C(=N/NC(=S)N)/C2=O)OC)OC,11176825
NIBR_Screeningdeck_2019,imine_one_six_membered,[#6]-1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])=[#7],1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",1019,CN1C(=O)C(=NNC2=C(C=CC(=C2)[NH+](O)[O-])O)C(=O)N(C1=O)C,89042713,C1(=[NH2+])C(=O)NC(=O)NC1=O.[Br-],44382052,CCN1C(=O)C(=NO)C(=O)NC1=O,71402062,C1C2=CC=CC=C2C(=O)N1C(=O)C3=C(C=CC(=C3)N=C4C(=O)NC(=O)N(C4=O)C5=CC(=CC=C5)Cl)Cl,68931666,C1=CC(=CC=C1N/N=C\2/C(=O)NC(=O)N(C2=O)CCCO)[N+](=O)[O-],45926764
NIBR_Screeningdeck_2019,indol_3yl_alkyl,"[n;!H0,$(n-[#6;!H0;!H1])]:1(c(c(c:2:c:1:c:c:c:c:2-[#1])-[#6;X4]-[#1])-[$([#6](-[#1])-[#1]),$([#6]=,:[!#6&!#1]),$([#6](-[#1])-[#7]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](-[#1])-[#1])])",1,0,ANNOTATION,0,0,PAINS_A,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",220859,CC(C)C[C@H](C(=O)N[C@@H]1CC2=CC=C(C=C2)OC3=C(C=CC(=C3)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N5CC6=C(C[C@H]5C(=O)N)C7=CC=CC=C7N6)O)NC,100977794,CC(C)(C)OC(=O)N[C@H](CC1=C(NC2=CC=CC=C21)C(=O)OC)C(=O)NCC(=O)NCC(CC(=O)OCC(Cl)(Cl)Cl)O,100978504,C1=CC=C2C(=C1)C(=C(N2)C3=C(C4=CC=CC=C4N3)C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N,100980438,CC1=C([C@@H]2CC3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)C=O,100983076,CN1C(=O)[C@H]2[C@@H](CC3=C([C@H]2C1=O)C4=CC=CC=C4N3COCC[Si](C)(C)C)C(=O)OC,100986199
NIBR_Screeningdeck_2019,iso_flavonoid,"c12-,:[#6](=O)-,:[#6](-c3ccccc3)~[#6]-,:[#8]-,:c1cccc2",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,26412,C1=CC(=CC=C1C[C@]2(C(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O,100979934,COC1=CC(=C(C2=C1C(=O)C(=CO2)C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,100984936,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,100990728,CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)[O-])C3=CC(=C(C=C3)OC)OC,42234318,COC1=CC=CC=C1C2=COC3=C(C2=O)C=CC(=C3CN4C[C@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5)O,42234381
NIBR_Screeningdeck_2019,isocyanate,"[#7]=,#[#6;$([#6](#[#7+])-[#8-,#16-]),$([#6](=[#7])=[#8,#16])]=,-[#8,#16;X1]",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,81961,CC1=C(C(=C(C=C1)C(=C)C)C)N=C=O,100978876,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)N=C=O)C)C,100980071,C1=CC=C2C(=C1)NC(=C3C=C(C=CC3=O)N=C=S)O2,100982296,CC(=C)C(C)(C)C1=CC(=CC=C1)N=C=O,100982938,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=CC=C(C=C2)CN=C=S)O)O)O,100988047
NIBR_Screeningdeck_2019,isontrile,[#6;-1;X1]#[#7;+1;X2],1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,89187,[C-]#[N+]C1=CC=C(C=C1)N=C(Cl)Cl,100977253,CCCOC(=O)C1=CC(=CC=C1)[N+]#[C-],100977814,CCOC(=O)C(CC1=CC=CC=C1)(C#N)[N+]#[C-],100978145,C[15N+]#[C-],100983134,[C-]#[N+][C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)O,100987237
NIBR_Screeningdeck_2019,isotope_C13,[13#6],1,2,EXCLUDE,0,1,ISOTOPE,Compounds carrying a isotope label,inhouse,no ref,15008,[2H][13C]([2H])([13C@H]([C@H]([C@@H](CCCCCCCCCCCCCC)O)O)N)O,100977523,CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)[13CH2]OC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,100980043,CC(=O)O[C@@H]1[C@H]2[13CH2]O[C@H](O2)[C@@H]([C@H]1OC(=O)C)OC(=O)C,100980045,[13CH2]1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O,100980046,CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2[C@H]3[13CH2]O[C@H](O3)[C@@H]([C@H]2O)OS(=O)(=O)C4=CC=C(C=C4)C,100980047
NIBR_Screeningdeck_2019,isotope_C14,[14#6],1,2,EXCLUDE,0,1,ISOTOPE,Compounds carrying a isotope label,inhouse,no ref,4767,[14C](=[NH2+])(N)N,100990584,C1=CC=C(C=C1)[14CH](CCl)O,100991384,C1=CC=C(C=C1)C[14CH2]N=C=O,100991456,C1[C@H]([C@@H]([C@@H](N1)[14CH2]O)O)O,100991812,C1[C@H]([C@@H]([C@H](N1)[14C](=O)O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3,100991813
NIBR_Screeningdeck_2019,isotope_I125,[125#53],1,2,EXCLUDE,0,1,ISOTOPE,Compounds carrying a isotope label,inhouse,no ref,1388,C1=CC(=CC=C1CN=C(N)N)[125I],134687216,C1CN2CCC1[C@H](C2)OC(=O)[C@](C3=CC=CC=C3)(C4=CC=C(C=C4)[125I])O,134687254,CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NS(=O)(=O)C3=CC=C(C=C3)[125I])CC=CCCCC(=O)O)C,134689684,C1C(C(=O)N(C1=O)CCCC[C@H](C(=O)O)NC(=O)CNC(=O)C2=CC(=CC=C2)[125I])SC(=O)[C@H](CS)N,44387270,[K+].[125I-],23711814
NIBR_Screeningdeck_2019,isotope_N15,[15#7],1,2,EXCLUDE,0,1,ISOTOPE,Compounds carrying a isotope label,inhouse,no ref,4758,CC(C)C[C@@H](C(=O)N(C)C)[15NH]C(=O)C/C(=C(\C)/CNC(=O)[C@H](C(C)C)NC(=O)C)/C,100977042,C[15N+]#[C-],100983134,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N[13CH]=[15N]C2=O,100995641,C[15N]1CCC2=CC(=C(C=C2[C@@H]1[14CH2]CC3=CC(=C(C(=C3)OC)OC)O)O)OC,100918896,C(C(C(=O)O)[15NH2])C(=O)O,12308664
NIBR_Screeningdeck_2019,isotope_N16,[16#7],1,2,EXCLUDE,0,1,ISOTOPE,Compounds carrying a isotope label,inhouse,no ref,73,CCCCC(C)CC1(CCCCC1)[16N+](C)(C)N,91194775,CCCC(CC)CCCC[16N+](C)(C)N,91213919,[16NH3],44152206,CCCCC(C)(CN(CCCC[16NH]CC(C)(CCCCN=C(C)N)NC(=O)OC(C)(C)C)N)NC(=O)OC(C)(C)C,88229250,CCCC[16N](C1=CC=C(C=C1)C(=O)NO)C(=O)C23CC4CC(C2)CC(C4)C3.C[C@H](C1=CC=C(C=C1)C(=O)[15NH]O)NC(=O)NC(C)(C)C.CN1C(=CC2=C1C=C(O2)C3=CC=CC=C3)C(=O)NCCC4=CC=CC(=C4)C(=O)NO,90417624
NIBR_Screeningdeck_2019,isotope_O17,[17#8],1,2,EXCLUDE,0,1,ISOTOPE,Compounds carrying a isotope label,inhouse,no ref,228,C[N+](C)(C)CC[17O]P(=[17O])([17O-])[17O]CC(C[17OH])[17OH],11184607,CC1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2(C(C[C@]4([C@H]3CCC4[17OH])C)[17OH])F)C,22824918,CC(C)(C1=CC=CC=C1Cl)C(=[17O])O.C1=CC=C(C=C1)CN,70485778,C(=[17O])=[17O],12415844,C1CCC2(CC1)OOC([17O]2)C3=CC=CC=C3,10609010
NIBR_Screeningdeck_2019,isotope_O18,[18#8],1,2,EXCLUDE,0,1,ISOTOPE,Compounds carrying a isotope label,inhouse,no ref,1174,C[13CH](C)C(C)(C)[18OH],100985918,CC[C@@H]1[C@@H]([C@@H]([C@H](C(=[18O])O1)C)O)C,100995913,C1=CC=C(C=C1)[13C](=[18O])O,100997358,CC[18O][P+](C1=CC=CC=C1)([18O-])SCC,100914033,C1CCOC(C1)[18O]O,100917899
NIBR_Screeningdeck_2019,isotope_S35,[35#16],1,2,EXCLUDE,0,1,ISOTOPE,Compounds carrying a isotope label,inhouse,no ref,168,CCN(CCCN1CCC2(CC1)C3=C(CO2)C=CC(=C3)F)C(=O)C(C4=CC(=C(C=C4)F)F)N5CCN(CC5=O)[35S](=O)(=O)C,44188279,C(C[35S](=O)(=O)O)N,129660521,C(CS[35S]CCN)N,129669587,CC1CCC[C@@]2([C@@H](O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)/C(=C/C3=C[35S]C(=N3)C)/C)C,10601793,CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)OC)N[35S](=O)(=O)C)/C)/C)C,11091097
NIBR_Screeningdeck_2019,isotope_T,[3#1],1,2,EXCLUDE,0,1,ISOTOPE,Compounds carrying a isotope label,inhouse,no ref,12693,[3H]C([3H])([3H])C(=O)N[C@@H]([C@@H](C)C1=CC=CC=C1)C(=O)O[C@H](/C=C/C=C\C=C\C(=O)OC)[C@@]2(CO2)C,100978058,[3H]C(CCCCCCCCCCC(=O)O)[C@]([3H])(CCCCC)O,100982492,[3H]C(CCCC/C=C/CC1C(O1)/C=C/C(C/C=C/CCCC(=O)OC)O)O,100982651,[3H]C1=C(C(=CC=C1)Br)NC(=O)NC2=C(C=C(C=C2[3H])C#N)O,100983122,[3H]C1=CC(=C(C(=C1C(=O)NC2=CC=CC=C2C)[3H])[N+](=O)[O-])[N+](=O)[O-],100983123
NIBR_Screeningdeck_2019,ketals _or_acetals,"[C;X4,H]OC([C;X4,H])(O[C;X4,H])[C;X4]",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,358231,CC1[C@@H]([C@@H]2[C@H](CN1)OC(O2)(C)C)O,100975571,C1[C@@H](OC2(CN1C(=O)C3=CC=CC=C3)COC[C@H](O2)CO)CO,100975580,C1[C@H](OC2(CO1)COC[C@H](O2)CN)CN,100975581,C1COCCOCCN2CCOCCOCCN1C[C@@H]3CN(CC4(O3)COC[C@@H](C2)O4)CC5=CC=CC=C5,100975585,CCCCC[C@H]([C@@H]1[C@@H]2C[C@H](C[C@@H]3C[C@H](C[C@@H]4C[C@H](CC(=O)/C(=C\C=C/C=C/C=C\C=C\[C@@H]([C@H](OC1=O)C)O[Si](C)(C)C(C)(C)C)/C)OC(O4)(C)C)OC(O3)(C)C)OC(O2)(C)C)O[Si](C)(C)C(C)(C)C,100975693
NIBR_Screeningdeck_2019,ketene,C=C=O,1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,14076,[HH].C(=C=O)=O.[Al],100983941,CC[Si](CC)(CC)C(=C=O)C1=CC=C(C=C1)Cl,100985224,CC[Si](CC)(CC)C(=C=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C,100985226,C=C/C(=C\C=C=O)/O,100986758,CC(=O)CC(=C=O)[O].CC(=O)CC(=C=O)[O].[Co],100992880
NIBR_Screeningdeck_2019,ketimines_acyclic,"[#6]-[C!$(C1-,:[#6&X3,#7&v3]=,:[#6&X3,#7&v3]-,:[#7&v3,#16&v2,#8]-,:[#6&X3,#7&v3]=,:[#6&X3,#7&v3]-,:1);!$(C1-,:[#6&X3,#7&v3]=,:[#6&X3,#7&v3]-,:[#6&X3,#7&v3]=,:[#6&X3,#7&v3]-,:[#7&v3,#16&v2,#8]-,:1);!$(C1-,:[#7&v3,#16&v2,#8]-C(=[#7&v3,#16&v2,#8])-,:[#6&X3,#7&v3]=,:[#6&X3,#7&v3]-,:[#7&v3,#16&v2,#8]-,:1);!$(C1-,:[#7&v3,#16&v2,#8]-C(=[#7&v3,#16&v2,#8])-,:[#7&v3,#16&v2,#8]-,:[#6&X3,#7&v3]=,:[#6&X3,#7&v3]-,:1);!$(C1-,:[#7&v3,#16&v2,#8]-C(=[#7&v3,#16&v2,#8])-,:[#7&v3,#16&v2,#8]-,:[#7&v3,#16&v2,#8]-C(=[#7&v3,#16&v2,#8])-,:1)](-[#6])=!@[N;!$(N~[#7,#8])]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,194995,CCCC[N+](=C1C=CC(=C2C(C(=[N+](CCCC)CCCC(=O)O[C@@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C)C2[O-])[O-])C=C1)CCCC,100976817,C1CC(=N)[C@@H]([C@H]1CC/C=N\N2CC2C3=CC=CC=C3)CC/C(=N\N4CC4C5=CC=CC=C5)/COCC6=CC=CC=C6,100977422,C(=C(C#N)C(=NC(=C(C#N)C#N)C#N)C#N)=[N-],100977476,CCCCC#CC(=[N+](C)CC)C1=CC=CC=C1,100977486,CC1=CC(=O)N(C1C(=NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4)C5=CC=CC=C5,100977937
NIBR_Screeningdeck_2019,keto_aldehyde_or_acetal,"C(=O)-[CH;$(C=O),$(C(-[OH])-[OH])]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,9213,C[C@@H]1CC[C@]2([C@H]([C@]1(C)C[C@H]([C@@]3(CO3)C(=O)C=O)O)CCC=C2C=O)C,100979715,CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)NCCCNC(=O)C=O)N,100986207,CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)C=O)C,129253808,CS(=O)(=O)C1=CC=C(C=C1)CC2=C(C=CC(=C2)OC3=C(C=C(C=C3Cl)NC(=O)C=O)Cl)O,129256552,C[C@H]1C[C@H](CN(C1)C2=CN=C(C3=C2C=CC=N3)C)NC(=O)C(O)O,129265190
NIBR_Screeningdeck_2019,keto_keto_beta,c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8],1,0,ANNOTATION,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",18611,CCCCC1(C(=O)C2=CC=CC=C2C1=O)C(C)(C)C,100988186,CCCCCCCSC1=CC2=C(C=C1)C(=O)C(C2=O)(OC)OC,100996352,CNC(=O)C#CCC1C(=O)C2=CC=CC=C2C1=O,129257984,CN1C(=O)C2=C(C1=O)C=C3C(=C2)C=C(S3)C4=C5C(=C(C6=NSN=C46)C7=CC8=CC9=C(C=C8S7)C(=O)C(C9=O)CN)N=S=N5,129267267,CC1=CC=C(C=C1)[C@@H]2[C@@H](N3[C@H](C24C(=O)C5=CC=CC=C5C4=O)C=CC6=C3C=CC(=C6)F)C(=O)C7=CC=C(C=C7)Cl,100905226
NIBR_Screeningdeck_2019,labile_ester_2,O=COn1cncc1 ,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,1213,CCC1=NC2=C(N1OC(=O)C(C)(C=CC3=CC4=C(C=C3)C=CC(=N4)C(C)OC(=O)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C=CC=N2,123757961,CC(C)(C)OC(=O)NCC1=C(N(C(=O)N1)OC(=O)N2CCC(CC2)C3=CC=CC=C3)O,123762977,CCCC(=O)ON1C2=C(C=CC=N2)N=C1Cl,123764978,C1CCC(=CC1)C2=C(C=CC(=C2)C3CCN(CC3)CC4=CC=CC=N4)NC(=O)C5=NC(=CN5OC(=O)C(F)(F)F)C#N,84973086,C1=CC(=CC(=C1)[As]C(=O)NC2=CC3=C(C=C2)N=C(N3OC(=O)C(F)(F)F)C4=CSC=N4)[N+](=O)[O-],87941016
NIBR_Screeningdeck_2019,lawessons_reagent_and_derivatives,P(=S)(S)S,1,2,EXCLUDE,0,0,Glaxo,N.A.,inhouse,no ref,1283,C1=CC=C(C=C1)CC(NC(=O)CCSP(=S)(CC2=CC=CC=C2)SCC3=CC=CC=C3)(SCC4=CC=CC=C4)S[PH+]=S,123755258,CCOP(=S)(S)S,23037244,CCOC(=O)CC(C(=O)OCC)SP(=S)(SOC)SOC,124011219,CCSP(=S)(CCC(=O)OC1=CC=CC=C1)SCC,11186680,CSP1(=S)SCC(CS1)C#C,88889659
NIBR_Screeningdeck_2019,lipid_phospho_1,"C~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@C-OP(=O)(-[O-,OH])-O-[CH2]-[CH2]-N",1,2,EXCLUDE,0,1,LIPID,Lipids and close analogues,inhouse,no ref,1054,CCCCCCCCCCCCCCCCC([C@H](CO)OCCCCC=C)OP(=O)([O-])OCC[N+](C)(C)C,87581224,C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCC12CC3CC(C1)CC(C3)C2,44378040,CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C\4/C(C5=CC=CC=C5N4C)(C)C)/CCC3)C6=CC=C(C=C6)CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C)C)C,51035306,CCCCCCCCCCCCCCOP(=O)(O)OCCNC(=O)[C@H](C)N(CC(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C)C(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)N,22819735,CCC(=C=C=C=C=C)C#CC#CC#CC#CC#CC#COP(=O)([O-])OCCNC(=O)C,23558655
NIBR_Screeningdeck_2019,lipid_phospho_2,"C~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@C-O-[CH2]-!@[CH](-O)-!@[CH2]-OP(=O)(-[O-,OH])-O-[CH2]-[CH2]-N",1,2,EXCLUDE,0,1,LIPID,Lipids and close analogues,inhouse,no ref,25502,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+],100976385,CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)OC(=O)CCCCCCC/C=C\CCCCCC,100987338,CCCCCCCCC#CCCCCCCCCOC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCC#CCCCCCCCC,89038025,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,134687142,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)OC(=O)CCCCCCCCCCCCCCCCC.[Na+],126456123
NIBR_Screeningdeck_2019,long_chain_aliphatic,"[CH2;R0]-[CH2;R0]-[CH2;R0]-[CH2;R0]-[CH2;R0]-[CH2;R0]-[CH2,CH3;R0]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,1540427,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)CCCCCCCNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)/C=N\OCC4=CC=C(C=C4)C5=CC=CC=C5,100975352,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7C([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C,100975482,CCCCCCCCC1=CC=C(C=C1)C(CS(=O)(=O)[O-])O.[Na+],100975589,CCCCCCCCCCCCCCCC(CS(=O)(=O)OCC)O,100975593,CCCCCCCCCCCCCCC(C(=O)O)OC1=CC=CC=C1OCC(=O)NCCNC(=O)COC2=CC=CC=C2OC(CCCCCCCCCCCCCC)C(=O)O,100975668
NIBR_Screeningdeck_2019,long_chain_flexible_C,"*-!@[CH2,$([CH]-[CH3]),$([C](-[CH3])-[CH3]),NH&v3,$([N&v3]-[CH3]),O,S&v2]-!@[CH2,$([CH]-[CH3]),$([C](-[CH3])-[CH3]),NH&v3,$([N&v3]-[CH3]),O,S&v2]-!@[CH2,$([CH]-[CH3]),$([C](-[CH3])-[CH3]),NH&v3,$([N&v3]-[CH3]),O,S&v2]-!@[CH2,$([CH]-[CH3]),$([C](-[CH3])-[CH3]),NH&v3,$([N&v3]-[CH3]),O,S&v2]-!@[CH2,$([CH]-[CH3]),$([C](-[CH3])-[CH3]),NH&v3,$([N&v3]-[CH3]),O,S&v2]-!@[CH2,$([CH]-[CH3]),$([C](-[CH3])-[CH3]),NH&v3,$([N&v3]-[CH3]),O,S&v2]-!@*",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,3609661,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)CCCCCCCNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)/C=N\OCC4=CC=C(C=C4)C5=CC=CC=C5,100975352,C[C@@H]([C@H](CCCCCCC(=O)O)N)N,100975364,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7C([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C,100975482,CCCCCCCCC1=CC=C(C=C1)C(CS(=O)(=O)[O-])O.[Na+],100975589,CCCCCCCCCCCCCCCC(CS(=O)(=O)OCC)O,100975593
NIBR_Screeningdeck_2019,maleimides,O=C(N1)[C;H1]=[C;H1]C1=O,1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,31077,C1CC(=CC(=C1)N2C(=O)C=CC2=O)N3C(=O)C=CC3=O,100976843,CO[Si](C)(CCCN1C(=O)C=CC1=O)OC,100979151,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)ON5C(=O)C=CC5=O,100986525,CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC(=C5)C(=O)ON6C(=O)C=CC6=O)C(=O)O3,100986526,C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)ON3C(=O)C=CC3=O)NC(=O)N2,100986527
NIBR_Screeningdeck_2019,mannich_base_phenolic,[OH]-c1ccccc1-[C;X4;R0](-[N;v3])-c,1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,10717,CCCCN[C@H](C1=CC=CC=C1)C2=C(C=CC3=CC=CC=C32)O,100993486,CN1CCN(CC1)C(C2=CC=C(C=C2)OC)C3=CC4=C(C=C3O)OCCO4,100999850,CCC1=C(C(=C2C(=C1)C(=O)C(=CO2)C3=NC(=CS3)C)[C@H](C4=CC=CC=C4)N5CCCCC5)O,42235472,C1CN(CCN1C(C2=CN=CC=C2)C3=C(C=CC(=C3)CC=O)O)S(=O)(=O)C4=CC=C(C=C4)F,87596978,CN(C)C(C1=CC=CC=C1)C2=C3C=CC(=CC3=CC(=C2O)C(=O)[O-])OC.[Na+],23702528
NIBR_Screeningdeck_2019,meldrums_acid_deriv,O=C1OC(C)(C)OC(C1)=O,1,0,ANNOTATION,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",10009,CC1(OC(=O)C(=CNCCCNC(=O)C2=CC=CC=C2)C(=O)O1)C,100977838,CCOC(=O)C(CCC1(C(=O)OC(OC1=O)(C)C)C)(C(=O)OCC)NC(=O)C,100989059,CC1(OC(=O)C(=C(CN(C)C(=O)OC(C)(C)C)O)C(=O)O1)C,100996362,CC(=O)OC1(C(=O)OC(OC1=O)(C)C)[C@@H]2C=C[C@H]([C@@H]([C@H]2OC(=O)OCC(Cl)(Cl)Cl)OC(=O)OCC(Cl)(Cl)Cl)OC(=O)OCC(Cl)(Cl)Cl,100997664,CC1(OC(=O)C(C(=O)O1)(C)C[C@](C)(CC2=CC=C(C=C2)C3=CC(=CC=C3)F)NC(=O)OC(C)(C)C)C,129253795
NIBR_Screeningdeck_2019,mercapto_thiochromenone,[c]1:[c]2:[c](-[#6](=[#8])-[#6]=[#6](-[#16])-[#16]2):[c]:[c]:[c]1,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,0,,,,,,,,,,
NIBR_Screeningdeck_2019,methyl_group_count_aromatic_ring,"[CH3]-[c;$(cc([CH3])c([CH3])c[CH3]),$(cc([CH3])c([CH3])cc[CH3]),$(cc([CH3])cc([CH3])c[CH3])]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,46741,CC1=C(C(=C(C(=C1C)C)C#CC2=CC=C(C=C2)N(C)C)C)C,100992697,CC1=CC2=C(C(=C1)/C=C\C3=C(C(=C(C(=C3C)C)C)CC2)C)C,100993355,CC1=C(C2=C(C(=C1CN3C=C[N+](=C3)CC4=C(C(=C(CN5C=C[N+](=C5)C2)C(=C4C)C)C)C)C)C)C,100997886,CC1=C(C(=C(C(=C1CN2C=CN=C2)C)C)CN3C=C[N+](=C3)CC4=C(C(=C(C(=C4C)C)CBr)C)C)C,100997888,CCNS(=O)(=O)C1=C(C(=C(C(=C1)C)C)C)C,100998373
NIBR_Screeningdeck_2019,methylene_1_3_5_thiadiazines,[#6]=[#6]1-[#16&v2]-[C;X4]-[#7&v3]-[C;X4]-[#7&v3]-1,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,2758,C1CCC(CC1)N2CN3C(=O)CC(C(=C3SC2)C#N)C4=CC=C(C=C4)Cl,16020341,CC1=C(C=C(C=C1)N2CN3C(=O)CC(C(=C3SC2)C#N)C4=CC=CC=C4C)C,20857677,C1N2CN([C@@H](C(=C2SCN1CC3=CC=CC=C3)C#N)C4=CC=CO4)CC5=CC=CC=C5,29098702,CC1=CC=C(C=C1)N2CN3CN([C@H](C(=C3SC2)C#N)C4=CC=C(C=C4)OC)C5=CC=C(C=C5)C,42486066,C1C(=C2N(CN1)CNCS2)C#N,129875203
NIBR_Screeningdeck_2019,methylsulfanyl_thiopyranone,"[S&v2]-[#6]1-,:[#16&v2]-,:[#6]=,:[#6]-,:[#6](=[#8])-,:[#6]=,:1",1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,1130,CCO[P+](C(CC1CC2=C(S1)SC3=C(C2=O)C=CC(=C3)F)(F)F)([O-])OCC,100989813,CC1=CC(=O)C=C(S1)S,12306550,CCCC1=C(SC2=C(C1=O)C=C(C=C2)Br)SC,54462310,CSC1=C(C(=O)C2=CC=CC=C2S1)C#N,12415717,CSC1=CC(=O)C2=C(S1)C=CC=N2,14644975
NIBR_Screeningdeck_2019,michael acceptor_1,"[#6,#7]-&!@[#6](=&!@[CH])-&!@C(=O)-&!@[C,N,O,S]",1,0,ANNOTATION,1,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",591533,C/C=C(\C)/C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7C([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C,100975481,CCOC(=O)/C(=C/C1=CC(=O)OC2=C1C=CC(=C2)OC)/C,100975999,CCN(C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)/C=C(/C(=O)NC3C(CCCC3)C)\C#N)CC4=CC=CC=C4CN(C5=CC=C(C=C5)/C=C/C6=CC=C(C=C6)/C=C(/C(=O)NC7C(CCCC7)C)\C#N)CC,100976114,CCOC(=O)/C=C(\C(C)C)/C(=O)NS(=O)(=O)C1=CC=C(C=C1)C,100976234,C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)O)CO)OC(=O)C,100976319
NIBR_Screeningdeck_2019,michael_acceptor_2,"[a;$(a1:[a;!$(a=*)]:[a;!$(a=*)]:[a;!$(a=*)]:[a;!$(a=*)]:[a;!$(a=*)]:1),$(a1:[a;!$(a=*)]:[a;!$(a=*)]:[a;!$(a=*)]:[a;!$(a=*)]:1)]-[C;!$(C~[#7,#8,#16,F,Cl,Br,I]);!$([#6]1=[#6]-[#6,#7&v3]=,:[#6,#7&v3]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6,#7&v3]=,:[#6,#7&v3]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#6,#7&v3]=,:[#6,#7&v3]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6](=[#8,#7&v3,#16&v2])-[#8,#7&v3,#16&v2]-1)]=[C;!$([#6]1=[#6]-[#6,#7&v3]=,:[#6,#7&v3]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6,#7&v3]=,:[#6,#7&v3]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#6,#7&v3]=,:[#6,#7&v3]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6](=[#8,#7&v3,#16&v2])-[#8,#7&v3,#16&v2]-1)](-[$([#6;H1]=[#8,#16]),$([#7,#15,#16]=[#8])])-[$([#6;H1]=[#8,#16]),$([#7,#15,#16]=[#8])]",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,670,COC1=CC(=C(C=C1)/C(=C(\C=O)/S(=O)(=O)CC2=CC=C(C=C2)Cl)/C3=CC=C(C=C3)Br)O,87579684,COC(=O)C1=CC2=C(C=C1)N(C=C2/C=C(/C=O)\N=O)C(=O)OCC3=CC=CC=C3,89048528,CC1=CC=C(C=C1)S(=O)(=O)C(=CC2=CC=CS2)S(=O)C,71405854,CS(=O)C(=CC1=CC=CC=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,71412161,CCOP(=O)(C(=CC1=CC=CC=C1)S(=O)CC)OCC,71412162
NIBR_Screeningdeck_2019,michael_acceptor_CH2_terminal,"[CH2]=[C!$(C(-[$([#6]=[#8,#16]),$([#7,#15,#16]=[#8]),$(C#N),$(C(F)(F)F)])-[$([#6]=[#8,#16]),$([#7,#15,#16]=[#8]),$(C#N),$(C(F)(F)F)])]-[$([#6]=[#8,#16]),$([#7,#15,#16]=[#8]),$(C#N),$(C(F)(F)F)]",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,379428,C=C(C(=O)NC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=C(C3=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)Br,100975575,COC(=O)C(=C)C1=C(C2=CC=CC=C2N1)CCN(CC3=CC=CC=C3)/C=C/CC(CCOCC4=CC=CC=C4)C5OCCO5,100975598,C[Si](C)(C)/C=C/CC(=C)C=O,100975940,CC1=CC(=O)C2[C@@]1(C[C@@H](CCC2CO)C(C)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OCC4=C5C(=O)C=C(C56CC(CC4)C(=C)C(=O)O6)C)CO)O,100976090,CC(C)(C)OC(=O)CCC1=CC=CC=C1NC(=O)C(CC2=CC=CC=C2)NCC(=C)S(=O)(=O)C(C)(C)C,100976123
NIBR_Screeningdeck_2019,michael_acceptor_double_act,"[C;!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6](=[#8,#7&v3,#16&v2])-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#6,#7&v3]=,:[#6,#7&v3]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6,#7&v3]=,:[#6,#7&v3]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-1)]=[C;!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6](=[#8,#7&v3,#16&v2])-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#6,#7&v3]=,:[#6,#7&v3]-[#8,#7&v3,#16&v2]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6,#7&v3]=,:[#6,#7&v3]-1);!$([#6]1=[#6]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-[#6,#7&v3]=,:[#6,#7&v3]-1);!$([#6]1=[#6]-[#6,#7&v3]=,:[#6,#7&v3]-[#6](=[#8,#7,#16&v2])-[#8,#7&v3,#16&v2]-1)](-[$([#6]=[#8,#16]),$([#7,#15,#16]=[#8]),$(C#N),$(C(F)(F)F)])-[$([#6]=[#8,#16]),$([#7,#15,#16]=[#8]),$(C#N),$(C(F)(F)F)]",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,761453,CCOC(=O)C(=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=C(C(=O)N(C4=O)C)C(=O)C,100975522,CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C=C(C#N)C#N,100975862,C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\C=C(/C)\Cl)/Cl)\O)/C4=O)CC(=O)N)O)O)O)O,100975898,CCOC(=O)N(C(=C(C(F)(F)F)C(F)(F)F)F)N(C(=C(C(F)(F)F)C(F)(F)F)F)C(=O)OCC,100976105,CCN(C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)/C=C(/C(=O)NC3C(CCCC3)C)\C#N)CC4=CC=CC=C4CN(C5=CC=C(C=C5)/C=C/C6=CC=C(C=C6)/C=C(/C(=O)NC7C(CCCC7)C)\C#N)CC,100976114
NIBR_Screeningdeck_2019,michael_acceptor_3,"[$(N#C-C#C[C,c]),$(C#C-[CH]=O),$(C(#C-C(=O)-[C,c]))] ",1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,12916,CCOC(C#C/C=C/C#CC=O)OCC,100975881,CC(C)C(=[OH+])C#C,100977562,C1=CC=C(C=C1)C#CC(=O)C(=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C(=P(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)C#CC9=CC=CC=C9,100983163,C1CC=C/2C#CC(=O)CCC#C/C=C2/C1,100983230,CC[C@H](C)C#CC(=O)C1=C(C=C2C(=CC(=C(C2=C1OCOC)OC)Cl)OC)COCC3=CC=CC=C3,100984711
NIBR_Screeningdeck_2019,N_acyl_123_triazole,[#7;R1]1~[#7;R1]~[#7;R1](-C(=O))~[#6]~[#6]1,1,2,EXCLUDE,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",5010,C1CN(CC2=CC=CC=C21)N(C(=O)N3C4=CC=CC=C4N=N3)N5CCC6=CC=CC=C6C5,100975923,CC(C)(C)C1=CN(N=N1)C(=O)C2CO2,89032828,C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC(=CC=C5)C=O,89036272,C1C2C(C(S1)CCCCC(=O)NCCCCCN(CCC3=CC=CC=C3)C(=O)N4C=C(N=N4)C5=CC=C(C=C5)OC(F)(F)F)NC(=O)N2,89036449,CC(C)(C)OC(=O)N1C2=CC(=CC(=C2N=N1)Br)F,134691776
NIBR_Screeningdeck_2019,N_acyl_134_triazole,[#7]1~[#7]~[#6]~[#7](-C(=O)[!N])~[#6]1,1,2,EXCLUDE,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",1301,CC(C)C1=C/C(=C\2/NNC(=S)N2C(=O)C3=CC(=C(C=C3)OC4CCCC4)OC)/C=CC1=O,87595193,C1CCC2(CC1)NN(C(=O)N2C(=O)C3=CC=CC=C3)C4=CC=CC=C4,12301302,CCC1=CC=C(C=C1)NC(=O)CSC2=[N+](NC(=N2)C3=CN=CC=C3)CC(C)(C)OC(=O)N4C(=NN=C4SC(CC=C)C(=O)NC5=CC=C(C=C5)CC)C6=CN=CC=C6,123750533,C1C(=O)N=C(S1)NC2=CC=C(C=C2)C3=NN=C4N3C(=O)CS4,4094795,C1C2=CC=CC=C2C(=O)[C@]1(C3=NN4C(=NN=C4NC(=O)NC5=CC=C(C=C5)Cl)C3=O)C6=NC7=NN=C(N7C6=O)NC(=O)NC8=CC=C(C=C8)Cl,99660442
NIBR_Screeningdeck_2019,N_acyl_2_amino_5_mercapto_1_3_4_thiadiazole,s1c(S)nnc1NC=O,1,1,FLAG,0,0,Brenk,"Unwanted functionalities like potentially mutagenic groups, unfavourable pharmacokinetic properties, reactive groups, or compounds which are likely to interfere with typical HTS assays",literature,"Brenk, R.; Schipani, A.; James, D.; Krasowski, A.; Gilbert, I. H.; Frearson, J.; Wyatt, P. G. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem 2008, 3, 435– 444, DOI: 10.1002/cmdc.200700139",74804,CCCSC1=NN=C(S1)NC(=O)C2=C(C=CC(=C2)SC)Cl,129259389,C1COCCN1C2=C(C=C(S2)C(=O)NC3=NN=C(S3)SCC4=CC=CC=C4)C5=CC=CC=C5,133731252,C1=CC=C2C(=C1)C(=O)C=NN2CC(=O)NC3=NN=C(S3)SCC4=C(C=CC=C4Cl)Cl,133736284,CC1=CC=C(C=C1)C2=NN=C(O2)CCC(=O)NC3=NN=C(S3)SCC4=CC=C(C=C4)C#N,133736359,CCSC1=NN=C(S1)NC(=O)CSC2=NC(=NC3=C2C(=O)N(C(=O)N3C)C)C(C)C,42248755
NIBR_Screeningdeck_2019,N_amido_tetrazole,c1nnnn1C=O,1,1,FLAG,1,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,2139,C1C2N([C@H]3[C@@H](O2)[C@@H]([C@H](O3)CO)O)C(=O)N4C1=NN=N4,100979152,CC(=O)N1C(=NN=N1)C2=CC(=C(C=C2NCC3=CC=CS3)Cl)S(=O)(=O)N,129252605,C1(=NN=NN1C(=O)O)N=NC2=NN=NN2C(=O)O.C(=N)(N)N(N)N,87593459,C1(=NN=NN1C(=O)[O-])N.[K+],23715559,C1=NN=NN1C(=O)C(C(C(F)(F)F)(F)F)(F)F,71417455
NIBR_Screeningdeck_2019,N_hydroxyl _pyridine,n[OH],1,0,ANNOTATION,0,0,Brenk,"Unwanted functionalities like potentially mutagenic groups, unfavourable pharmacokinetic properties, reactive groups, or compounds which are likely to interfere with typical HTS assays",literature,"Brenk, R.; Schipani, A.; James, D.; Krasowski, A.; Gilbert, I. H.; Frearson, J.; Wyatt, P. G. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem 2008, 3, 435– 444, DOI: 10.1002/cmdc.200700139",30703,CC1(CN(C2=CC(=C(C=C2O1)[N+](=O)[O-])N)C3=CC=CC=[N+]3O)C,100978221,CCOC(=O)CCC1=CC=CC=[N+]1O,100982509,C1=CC=C(C=C1)C2=C(C3=C(N2O)C=C(C=C3)C(=O)O)C(=O)NC4=CC=CC=C4,100982780,CS(=O)(=O)C1=C(C2=C(N1O)C=C(C=C2)C(=O)O)N,100982781,CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=[N+](C=C(C=C32)[N+](=O)[O-])O)OC(=O)C)OC(=O)C,100999472
NIBR_Screeningdeck_2019,N_hydroxyl_imide_ester,O=C1-[#6]~[#6]-C(=O)N1-O-C=O,1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,24453,C1CC(=O)N(C1=O)OC(=O)C2=CC3=C(C=C2)C(=O)OC34C5=CC(=C(C=C5OC6=CC(=C(C=C46)F)O)O)F,100975413,CC(C)(C)S(=O)(=O)C(=C)COC(=O)ON1C(=O)CCC1=O,100976125,C1CC(=O)N(C1=O)OC(=O)CCCCCCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,100976389,CCN(CC)C(=S)SCC1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O,100985282,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)ON5C(=O)C=CC5=O,100986525
NIBR_Screeningdeck_2019,N_mercapto_thioamide,"[#16&v2&R0]=,-[#6;$([#6](=[#16&v2])-[#7]-[#16&v2]),$([#6](-[#16&v2])=[#7]-[#16&v2]),$(c1nsaa1),$(c1nsaaa1)]~[#7]-,:[#16&v2]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,9700,CC1=CC=C(C=C1)C2=CC(=NS2)SSC3=NSC(=C3)C4=CC=C(C=C4)C,100978518,C1=CC=C(C=C1)C2=CSN=C2SSC3=NSC=C3C4=CC=CC=C4,100978519,C1CC1CNC2=C(C(=O)C2=O)NCCSC\3=NSN/C3=C(\NC4=CC(=C(C=C4)F)Br)/N=O,129250035,CC(C)(C)OC(=O)NCCSC1=NSN=C1C(=O)O,129250255,C/C=C\S/C(=N/SC1=C(C=C(C(=C1)Cl)NCCCCN[C@@H]2CCNC2)F)/N,129264354
NIBR_Screeningdeck_2019,N_O_single_bond,[#6]-[N;!$([N+](=O)-[O-]);!$([N](=O)=O);!$([N]-[#6]=O)]-[OX2],1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,441756,CC(=C(C)N=O)NOCC1=CSC=C1,100975604,CC1(C(N(C(N1O)C2=CC=C(C=C2)SC3=C(SC(=C4SC5=C(S4)SCCS5)S3)SC)O)(C)C)C,100976074,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H](C(=O)O)NOCC3=CC=CC=C3)CO)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)N)O)C(=O)O)O)O,100976163,CC(C)[NH2+]CCNC(=O)C1=NO[N+](=O)C1=C2C=CC(=[N+]([O-])[O-])C=C2,100976215,CC(C)NCCNC(=O)C1=NO[N+](=C1C2=CC=C(C=C2)[N+](=O)O)[O-],100976216
NIBR_Screeningdeck_2019,N_oxide_sp2,[#7;+1;X3;!$([#7;+1](=[#8])-[#8;-1]);!$([#7;+1](#[#6])-[#8;-1])]-[#8;-1],1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,88624,CC1(C([N+](=C(N1[O-])C2=CC=C(C=C2)C3=CSC(=C4SC5=C(S4)SCCS5)S3)[O-])(C)C)C,100976070,CCCC1=NO[N+](=C1C(=O)NCCNC(C)C)[O-],100976213,CC(C)[NH2+]CCNC(=O)C1=NO[N+](=O)C1=C2C=CC(=[N+]([O-])[O-])C=C2,100976215,C[Si](C)(C)O[N+](=CC(CC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)Cl)[O-],100976500,COC1=CC=C(C=C1)C(C=[N+]([O-])O[Si](C)(C)C)C(C(=O)OC)C(=O)OC,100976502
NIBR_Screeningdeck_2019,N_oxide_sp2_count_2,[#7;+1;X3;!$([#7;+1](=[#8])-[#8;-1]);!$([#7;+1](#[#6])-[#8;-1])]-[#8;-1],2,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,2942,CC(C)[NH2+]CCNC(=O)C1=NO[N+](=O)C1=C2C=CC(=[N+]([O-])[O-])C=C2,100976215,C1COCCOCC[NH+](CCOCCOCC[NH+]1CC2=CC(=[N+]([O-])[O-])C=CC2=O)CC3=C(C=CC(=C3)[N+](=O)O)O,100978991,CN1C2=CC=CC=C2N(C3=CC=CC=C31)CC=C4C=CC(=[N+]([O-])[O-])C=C4,100992208,CC1(C([N+](=C(N1[O-])C2=CC=CC(=N2)C3=NC(=CC=C3)C4=[N+](C(C(N4[O-])(C)C)(C)C)[O-])[O-])(C)C)C,100916756,C1=CC=C2C(=C1)N=CC(=[N+]2[O-])SSC3=[N+](C4=CC=CC=C4N=C3)[O-],87590009
NIBR_Screeningdeck_2019,N_oxides,"[N;X4;$([N+]-[O-]),$(N(=O)([#6])([#6])-[#6])]",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,27465,C[C@H]1C[C@H]2[C@@H](C([N@@+]1(C)[O-])O)N(C2=O)C3=CC=C(C=C3)OC,100976753,CC1(C(N(C([NH+]1[O-])C2=CN=C(C=C2)C3[NH+](C(C([N+]3=O)(C)C)(C)C)[O-])[O-])(C)C)C,100982232,C[C@@H]1CC[C@H](C[C@]12CC(CC([NH+]2[O-])(C)C)NC(=O)CCCCC3CCSS3)C(C)C,100982472,C[C@@H](C[C@H]1CCC[N+]1(C)[O-])OCC2=CC=CC=C2,100983677,CCO[P+](C(C(C)(C)C)[NH+](C(C)(C)C)[O-])([O-])OCC,100986260
NIBR_Screeningdeck_2019,NCCN_potential_chelating,"[$(c1[nv3X2][c,n][c,n,s][c,n]1),$(c2[nv3X2][c,n][c,n][c,n][c,n]2)]-[$(c1[nv3X2][c,n][c,n,s][c,n]1),$(c2[nv3X2][c,n][c,n][c,n][c,n]2)]",1,0,ANNOTATION,0,0,schorpp,"related to PAINS filter, identify promiscuious binders in alpha screen assays",literature,"Schorpp, K., Rothenaigner, I., Salmina, E., Reinshagen, J., Low, T., Brenke, J. K., et al. (2014). Identification of small-molecule frequent hitters from AlphaScreen high-throughput screens. Journal of biomolecular screening, 19(5), 715-726",268857,CCN(CC)CCNC1=NC(=NC2=C1NC3=CC=CC=C32)C4=CC=CC=N4,100976109,C1=CC(=NC=C1NC(=O)NCCCOP(=O)(O)O)C2=NC=C(C=C2)NC(=O)NCCCOP(=O)(O)O,100976221,C1=CC=NC(=C1)C2=NC(=CC=C2)CNC(=O)C3=CN=C(C=C3)C4=CC=CC(=N4)C5=CC=CC=N5,100976825,C1=CC=NC(=C1)C2=NC(=CC=C2)OC(=O)C3C=CC=C3,100976934,CCC1=C(C2=C(C3=NC(=CC4=C(C(=C(N4)C(=C5C(=C(C(=N5)C=C1N2)CC)C)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C)CC)C(=C3C)CC)C7=CC=C(C=C7)C8=NC(=CC=C8)C9=CC=CC(=N9)C1=CC=C(C=C1)C1=C2C(=C(C(=CC3=NC(=C(C4=C(C(=C(N4)C=C4C(=C(C1=N4)C)CC)CC)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(=C3CC)C)N2)CC)C)C,100977448
NIBR_Screeningdeck_2019,negativly_charged_sulfur,[S-],1,2,EXCLUDE,0,0,Brenk,"Unwanted functionalities like potentially mutagenic groups, unfavourable pharmacokinetic properties, reactive groups, or compounds which are likely to interfere with typical HTS assays",literature,"Brenk, R.; Schipani, A.; James, D.; Krasowski, A.; Gilbert, I. H.; Frearson, J.; Wyatt, P. G. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem 2008, 3, 435– 444, DOI: 10.1002/cmdc.200700139",34129,CCN(CC)CC[S-].[Au+],100975462,CN1CCN(CC1)CC[S-].[Au+],100975463,CN(/N=C\C1=CC=CC=C1)[P+]2(N3CCCNCCNCCCN2CC3)[S-],100975850,CN(/N=C\C1=CC=CC=C1)[P+]([S-])(Cl)Cl,100975852,CN([P+]1(N2CCNC(=O)CC(=O)NCCN1CCC2)[S-])/N=C\C3=CC=C(C=C3)O[P+]([S-])(OC4=CC=C(C=C4)/C=N\N([P+]5(N6CCNC(=O)CC(=O)NCCN5CCC6)[S-])C)OC7=CC=C(C=C7)/C=N\N([P+]8(N9CCNC(=O)CC(=O)NCCN8CCC9)[S-])C,100975853
NIBR_Screeningdeck_2019,nitrate,[#8]-[#7](~[#8;X1])~[#8;X1],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,38192,C=C1C=C(SS1)C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3OC(=O)CCCO[N+](=O)[O-],129255425,C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C(=CC=C4)O[N+](=O)[O-].[PH4+],87580486,CCCCO[N+](=O)[O-].[PH4+],87580770,CN=C(N)NC1=CC=C(C=C1)[N+](=O)[O-].[N+](=O)([O-])[O-],87586372,C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)[O-])O[N+](=O)[O-],87587030
NIBR_Screeningdeck_2019,nitrile_N_oxide,C#[N+]-[O-],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,597,C1=CC=C(C=C1)N2C=C(C=N2)C#[N+][O-],100980141,CC1(C(=CCCC1(CCC=C)O)CC#[N+][O-])C,100993180,C(CO)C#[N+][O-],100915780,C(#[N+][O-])C1=NON=C1N,129750955,[C-]#[N+][O-].[Tl+],86201309
NIBR_Screeningdeck_2019,nitro_count_1,[#6]-[N;X3](~[O;X1])~[O;X1],1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,3694034,C1CCC2=C(C1)C=CC(=C2)OCC3=NNC(=S)N3/N=C\C4=CC=C(C=C4)[N+](=O)[O-],100975414,C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)NC#N,100975639,C(N)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],100975684,C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])F,100975688,COC(=N)C1([C@H](O1)C2=CC=C(C=C2)[N+](=O)[O-])C(=N)OC,100975720
NIBR_Screeningdeck_2019,nitro_count_2,[#6]-[N;X3](~[O;X1])~[O;X1],2,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,202452,C(N)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],100975684,C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])F,100975688,C1=CC2(C=CC1=O)C(=C2[N+](=O)[O-])[N+](=O)[O-],100975763,CC1(O[C@@H]2CO[C@H]([C@H]([C@@H]2O1)OC(=O)C(C)(CC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])OC)C,100975909,C/C(=N/NC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])/C=N\NC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-],100976098
NIBR_Screeningdeck_2019,nitro_count_3,[#6]-[N;X3](~[O;X1])~[O;X1],3,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,23036,C(N)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],100975684,C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])F,100975688,C/C(=N/NC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])/C=N\NC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-],100976098,C1=CC(=CC=C1C(=O)OC2=C(C=C3C(=C2)C4=CC(=C(C=C4C5=CC(=C(C=C35)OC(=O)C6=CC=C(C=C6)[N+](=O)[O-])OC(=O)C7=CC=C(C=C7)[N+](=O)[O-])OC(=O)C8=CC=C(C=C8)[N+](=O)[O-])OC(=O)C9=CC=C(C=C9)[N+](=O)[O-])OC(=O)C1=CC=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],100977901,COC1=C2CCC3=C(C(=CC(=C3)[N+](=O)[O-])CC4=CC(=CC(=C4OC)CCC1=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC,100977976
NIBR_Screeningdeck_2019,nitroalkane,C[N+](=O)[O-],1,2,EXCLUDE,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",165123,C(N)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],100975684,C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])F,100975688,C1=CC2(C=CC1=O)C(=C2[N+](=O)[O-])[N+](=O)[O-],100975763,C[C@H]1[C@H]2C=C[C@](O2)([C@H](C1=O)C)[N+](=O)[O-],100975817,CC(C(=O)O[C@H]1[C@H]2[C@@H](CO[C@H]1OC)OC(O2)(C)C)[N+](=O)[O-],100975903
NIBR_Screeningdeck_2019,nitrobenz_azadiazole,"c1ccc(n[o,s]n2)c2c1[N+](=O)[O-]",1,1,FLAG,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,6071,C[C@H](C(=O)O[C@H](C)C(=O)O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])NC(=O)C,100977790,C[C@@H](CNC1=CC=C(C2=NON=C12)[N+](=O)[O-])[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C,100995919,CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-],87584217,COC(CNC(=O)C1=CC2=NSN=C2C(=C1)[N+](=O)[O-])C(=O)O,121858999,CC(=C)OC(=O)N(CCCCN(CCCN(C)C1=CC=C(C2=NON=C12)[N+](=O)[O-])C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C,89041772
NIBR_Screeningdeck_2019,nitrone,[N+]([O-])(=C)-* ,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,20510,CC1(C([N+](=C(N1[O-])C2=CC=C(C=C2)C3=CSC(=C4SC5=C(S4)SCCS5)S3)[O-])(C)C)C,100976070,CC(C)[NH2+]CCNC(=O)C1=NO[N+](=O)C1=C2C=CC(=[N+]([O-])[O-])C=C2,100976215,C[Si](C)(C)O[N+](=CC(CC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)Cl)[O-],100976500,COC1=CC=C(C=C1)C(C=[N+]([O-])O[Si](C)(C)C)C(C(=O)OC)C(=O)OC,100976502,C[C@@H]1OC[C@H]([C@@H](O1)C=[N+](CC2=CC=CC=C2)[O-])O,100976572
NIBR_Screeningdeck_2019,nitroso_simple,[#7;X2;!$([#7]-[#7v3])]=[#8],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,111445,CC(=C(C)N=O)NOCC1=CSC=C1,100975604,CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(C(=C(N5)C=C1N2)C=CN=O)(C)O)C)CCC(=N[C@@H](CC(=O)[O-])C(=O)O)[O-])C(=C3C)CCC(=N[C@@H](CC(=O)[O-])C(=O)O)[O-])C=C.[Na+].[Na+].[Na+].[Na+],100976167,C(CS)CSN=O,100977175,C1CC[N+](=CC1)N=O,100977340,C1=C[N]C=CC1=C(C2=CC=NC=C2)N=O,100978681
NIBR_Screeningdeck_2019,NP_SP_PP_single_bond_acyclic,"[#16&v2,#15]-!@[#7&X3,#15&X3]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,212462,C[C@H]1[C@H]2C=C[C@@](O2)([C@H](C1=O)C)O[P+](N(C)C)(N(C)C)[O-],100975815,CN(/N=C\C1=CC=CC=C1)[P+]2(N3CCCNCCNCCCN2CC3)[S-],100975850,CN(/N=C\C1=CC=CC=C1)[P+]([S-])(Cl)Cl,100975852,CN([P+]1(N2CCNC(=O)CC(=O)NCCN1CCC2)[S-])/N=C\C3=CC=C(C=C3)O[P+]([S-])(OC4=CC=C(C=C4)/C=N\N([P+]5(N6CCNC(=O)CC(=O)NCCN5CCC6)[S-])C)OC7=CC=C(C=C7)/C=N\N([P+]8(N9CCNC(=O)CC(=O)NCCN8CCC9)[S-])C,100975853,CC1=CC(=CC(=C1)N(C2=CC(=CC(=C2)C)C)PC3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)PN(C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C,100976111
NIBR_Screeningdeck_2019,nucleoside_1,"[O,S][C!R]C(-[CX4&R1,O]1)[CX4][CX4][CX4&R1]1-[#7;$([#7;R1]2-,:[#6;R1](=O)-,:[#7,R1]=,:[#6,R1](-[N&H2,N&H1,O&H1])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:2),$([#7;R1]2-,:[#6;R1](=O)-,:[#7,R1;H1]-,:[#6,R1](=[N,O])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:2),$([#7;R1]2-,:[#6;R1](-[OH])=,:[#7,R1]-,:[#6,R1](=[N,O])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:2)]",1,2,EXCLUDE,0,1,NUCLEOSIDE,Nucleosides and close analogues,inhouse,no ref,104546,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(NC(=O)N=C54)N)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=CC(=NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C(NC(=O)N=C19)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(NC(=O)N=C21)N)OP(=O)(O)O,100976561,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C[C@@]3(C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C)O)O,100976630,CC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)C)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)N,100977204,CC1=NC=CN1P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O,100977813,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[C@H]3C[C@@H](O[C@@H]3CO[C@H]4C[C@@H](O[C@@H]4CO[C@H]5C[C@@H](O[C@@H]5CO[C@H]6C[C@@H](O[C@@H]6CO)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O,100978050
NIBR_Screeningdeck_2019,nucleoside_2,"[O,S][C!R]C(-[CX4&R1,O]1)[CX4][CX4][CX4&R1]1-[#7;$([#7]2-,:[#6]3=,:[#7,#6;R1]-,:[#7,#6;R1]=,:[#7]-,:[#6](-[NH2,NH,OH])=,:[#6]-,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2),$([#7]2-,:[#6]3-,:[#7,#6;R1]=,:[#7,#6;R1]-,:[#7;H1]-,:[#6](=[NH,O])-,:[#6]=,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2),$([#7]2-,:[#6]3-,:[#7,#6;R1]-,:[#6](=[O,NH])-,:[#7;H1]-,:[#6](=[NH,O])-,:[#6]=,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2),$([#7]2-,:[#6]3-,:[#7,#6;R1]-,:[#6](=[O,NH])-,:[#7]=,:[#6](-[NH2,NH,OH])-,:[#6]=,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2)]",1,2,EXCLUDE,0,1,NUCLEOSIDE,Nucleosides and close analogues,inhouse,no ref,76142,CC(C)C(=O)NC1=C2C=CN(C2=NC(=O)N1)[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O[P+](=O)O,100976278,C1[C@@H]([C@H](O[C@H]1N2C=CC3=C(N(C(=O)N=C32)C(=O)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7,100976282,CC(=O)C1=CN(C=CC1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O,100976317,C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(NC(=O)N=C54)N)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=CC(=NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C(NC(=O)N=C19)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(NC(=O)N=C21)N)OP(=O)(O)O,100976561,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@H]3C[C@@H](O[C@@H]3CO)N4C=NC5=C4N=CN=C5N)O)O,100977213
NIBR_Screeningdeck_2019,nucleoside_3,"O=P1O[CX4&R1][CX4&R2](-[CX4&R1,O]2)[CX4&R2](-O1)[CX4&R1][CX4&R1]2-[#7;$([#7;R1]3-,:[#6;R1](=O)-,:[#7,R1]=,:[#6,R1](-[N&H2,N&H1,O&H1])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:3),$([#7;R1]3-,:[#6;R1](=O)-,:[#7,R1;H1]-,:[#6,R1](=[N,O])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:3),$([#7;R1]3-,:[#6;R1](-[OH])=,:[#7,R1]-,:[#6,R1](=[N,O])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:3)]",1,2,EXCLUDE,0,1,NUCLEOSIDE,Nucleosides and close analogues,inhouse,no ref,995,CP1(=O)OC[C@@H]2[C@@H](O1)[C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O,89028654,CC(C)OP1(=O)OCC2(C(O1)C(C(O2)N3C=CC(=O)NC3=O)(C)F)F,123769655,CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@](O2)(COP(=O)(O3)OCC[N+]#[C-])COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC,123771235,CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCOP1(=O)OCC2C(O1)C(C(O2)N3C=CC(=O)NC3=O)(C)F,124002648,CC1C2C(COP(=O)(O2)OC3CCCC3)OC1N4C=CC(=O)NC4=O,124024078
NIBR_Screeningdeck_2019,nucleoside_4,"O=P1O[CX4&R1][CX4&R2](-[CX4&R1,O]2)[CX4&R2](-O1)[CX4&R1][CX4&R1]2-[#7;$([#7]3-,:[#6]4=,:[#7,#6;R1]-,:[#7,#6;R1]=,:[#7]-,:[#6](-[NH2,NH,OH])=,:[#6]-,:4-,:[#7,#6;R1]=,:[#6,#7;R1]-,:3),$([#7]3-,:[#6]4-,:[#7,#6;R1]=,:[#7,#6;R1]-,:[#7;H1]-,:[#6](=[NH,O])-,:[#6]=,:4-,:[#7,#6;R1]=,:[#6,#7;R1]-,:3),$([#7]3-,:[#6]4-,:[#7,#6;R1]-,:[#6](=[O,NH])-,:[#7;H1]-,:[#6](=[NH,O])-,:[#6]=,:4-,:[#7,#6;R1]=,:[#6,#7;R1]-,:3),$([#7]3-,:[#6]4-,:[#7,#6;R1]-,:[#6](=[O,NH])-,:[#7]=,:[#6](-[NH2,NH,OH])-,:[#6]=,:4-,:[#7,#6;R1]=,:[#6,#7;R1]-,:3)]",1,2,EXCLUDE,0,1,NUCLEOSIDE,Nucleosides and close analogues,inhouse,no ref,1231,COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CCC(=O)O[C@@H]2[C@H]3[C@@H](COP(=O)(O3)O)O[C@H]2N4C=NC5=C4N=CN=C5N,100913626,CC(=O)OCOP1(=O)OCC2C(O1)C(C(O2)N3C4=C(C(=NC=N4)N)N=C3NCCO)O,44383758,CN1C(=C2C(=NC1=O)N(C=N2)C3[C@H]([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N,44386087,CC(C)C(COC(=O)C(C)C)NP1(=O)OCC2C(O1)C(C(O2)N3C=NC4=C3N=CN=C4N)(C)Cl,124014562,CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C(COP(=O)(O2)NC3=CC=CC=C3)OC1N4C5=C(C(=NC=N5)N)N=C4C6=CSC=C6,90305154
NIBR_Screeningdeck_2019,nucleoside_5,"[O,S][C!R]C(-[CX4&R1,O][CX4&R1]1)[CX4&R1][CX4&R1][CX4&R1]1-[#7;$([#7;R1]2-,:[#6;R1](=O)-,:[#7,R1]=,:[#6,R1](-[N&H2,N&H1,O&H1])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:2),$([#7;R1]2-,:[#6;R1](=O)-,:[#7,R1;H1]-,:[#6,R1](=[N,O])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:2),$([#7;R1]2-,:[#6;R1](-[OH])=,:[#7,R1]-,:[#6,R1](=[N,O])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:2)]",1,2,EXCLUDE,0,1,NUCLEOSIDE,Nucleosides and close analogues,inhouse,no ref,282,C1C(COC(C1O)CO)N2C=C(C(=NC2=O)N)Cl,44380150,CC(=O)OC[C@@H]1[C@H](C[C@@H](CO1)N2C=CC(=O)NC2=O)OC(=O)C,15780480,CC1=CN(C(=O)NC1=O)C2CCC(CC2)(CO)CO,10611950,C1[C@H](CO[C@@H]([C@H]1OCC2=CC=CC=C2)COCC3=CC=CC=C3)N4C=CC(=NC4=O)N,10622088,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@@H]6[C@H](OC[C@H]([C@@H]6F)N7C=C(C(=O)NC7=O)C)COP(=O)(O)O[C@@H]8[C@H](OC[C@H]([C@@H]8F)N9C=C(C(=O)NC9=O)C)COP(=O)(O)O[C@@H]1[C@H](OC[C@H]([C@@H]1F)N1C=C(C(=O)NC1=O)C)COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)O,60143838
NIBR_Screeningdeck_2019,nucleoside_6,"[O,S][C!R]C(-[CX4&R1,O][CX4&R1]1)[CX4&R1][CX4&R1][CX4&R1]1-[#7;$([#7]2-,:[#6]3=,:[#7,#6;R1]-,:[#7,#6;R1]=,:[#7]-,:[#6](-[NH2,NH,OH])=,:[#6]-,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2),$([#7]2-,:[#6]3-,:[#7,#6;R1]=,:[#7,#6;R1]-,:[#7;H1]-,:[#6](=[NH,O])-,:[#6]=,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2),$([#7]2-,:[#6]3-,:[#7,#6;R1]-,:[#6](=[O,NH])-,:[#7;H1]-,:[#6](=[NH,O])-,:[#6]=,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2),$([#7]2-,:[#6]3-,:[#7,#6;R1]-,:[#6](=[O,NH])-,:[#7]=,:[#6](-[NH2,NH,OH])-,:[#6]=,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2)]",1,2,EXCLUDE,0,1,NUCLEOSIDE,Nucleosides and close analogues,inhouse,no ref,234,C1CC(CCC1CS(=O)(=O)O)N2C3=C(C(=NC=N3)N)C(=N2)I,87581055,C1C(COC(C1O)CO)N2C=NC3=C2N=C(N=C3N)N,44380321,CNC1=NC=NC2=C1N=CN2C3CC(C(OC3)COP(=O)(O)O)OP(=O)(O)O,44380885,CC1=CC(=NC2=C1C=CC(=C2)C3=NN(C4=C3C(=NC=N4)N)C5CCC(CC5)C(=O)O)C6=CC=CC=N6,69401799,C1[C@@H]([C@H](C[C@H]([C@@H]1N2C=NC3=C2N=CN=C3N)O)CO)CO,67822841
NIBR_Screeningdeck_2019,nucleoside_7,"[O,S][C!R][CX4;R1;r6,r7][OR1;r6,r7][CX4;R1;r6,r7;$(C1OCCCC1),$(C1OCC=CC1),$(C1OCCC=C1),$(C1OCCCCC1)]!@[#7;$([#7;R1]2-,:[#6;R1](=O)-,:[#7,R1]=,:[#6,R1](-[N&H2,N&H1,O&H1])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:2),$([#7;R1]2-,:[#6;R1](=O)-,:[#7,R1;H1]-,:[#6,R1](=[N,O])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:2),$([#7;R1]2-,:[#6;R1](-[OH])=,:[#7,R1]-,:[#6,R1](=[N,O])-,:[#6,#7;R1]=,:[#6,#7;R1]-,:2)]",1,2,EXCLUDE,0,1,NUCLEOSIDE,Nucleosides and close analogues,inhouse,no ref,1251,CN(CC[C@@H](CC(=O)NC1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N,12300172,CC(C)CC(C(=O)NCC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(C(O2)CO)OC)F)F)NC(=O)C(CC3=CC=CC=C3)NC(=O)CN,123753478,CC(C)CC(=O)OC[C@H]1C(CC[C@H](O1)N2C=CC(=NC2=O)N)OC(=O)CC(C)C,68372077,C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N(CCCl)CCCl,6451773,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@]([C@@H]([C@H](O2)CO)O)(C#N)C(=O)O)O,45934358
NIBR_Screeningdeck_2019,nucleoside_8,"[O,S][C!R][CX4;R1;r6,r7][OR1;r6,r7][CX4;R1;r6,r7;$(C1OCCCC1),$(C1OCC=CC1),$(C1OCCC=C1),$(C1OCCCCC1)]!@[#7;$([#7]2-,:[#6]3=,:[#7,#6;R1]-,:[#7,#6;R1]=,:[#7]-,:[#6](-[NH2,NH,OH])=,:[#6]-,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2),$([#7]2-,:[#6]3-,:[#7,#6;R1]=,:[#7,#6;R1]-,:[#7;H1]-,:[#6](=[NH,O])-,:[#6]=,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2),$([#7]2-,:[#6]3-,:[#7,#6;R1]-,:[#6](=[O,NH])-,:[#7;H1]-,:[#6](=[NH,O])-,:[#6]=,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2),$([#7]2-,:[#6]3-,:[#7,#6;R1]-,:[#6](=[O,NH])-,:[#7]=,:[#6](-[NH2,NH,OH])-,:[#6]=,:3-,:[#7,#6;R1]=,:[#6,#7;R1]-,:2)]",1,2,EXCLUDE,0,1,NUCLEOSIDE,Nucleosides and close analogues,inhouse,no ref,272,CC(=CCNC1=NC=NC2=C1N=CN2C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C,54465119,C1=CC=C(C=C1)CNC2=NC=NC3=C2N=CN3C4([C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O,67879820,C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H]4[C@H]([C@@H]([C@H](OC4N5C=NC6=C5N=CN=C6N)CO)O)O,53656125,CC(C)CNC1=NC=NC2=C1N=CN2[C@@H]3CC=C[C@H](O3)COC(=O)C4=CC=C(C=C4)OC,101631035,C1[C@H]([C@H](O[C@H](C1F)N2C=NC3=C2N=C(N=C3N)Cl)CO)O,126489044
NIBR_Screeningdeck_2019,organo_phospho_cyanide,[#8]=[#15]-[#6]#[#7],1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,310,CCOP(=O)(C#N)N(C)C.CCOP(=O)(C#N)N(C)C,87594697,C1=CC=C(C=C1)C(=O)NOP(=O)(C#N)[O-].[K+],23713739,C1CCN(C1)P(=O)(C#N)[O-].[K+],23713741,CCOP(=O)(C#N)[O-].[K+],23722401,CC(C)OP(=O)(C#N)N,129761322
NIBR_Screeningdeck_2019,ortho_di_cyano_aromate,N#CccC#N,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,22027,C1C2=CC=CC=C2OCN1C3=CC(=C(C=C3)C#N)C#N,100977373,CCO[P+](C(=NNC1=NC(=C(N1)C#N)C#N)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])([O-])OCC,100987840,CCOC(=O)CCCOC1=C(C=C(C(=C1)C#N)C#N)OC,100997472,C/C(=N\NC(=S)NC1=NC(=C(N1)C#N)C#N)/CCCl,129260329,C1=CC=C(C=C1)C2=C3C4=C5C(=C(C=C4)C6=CC(=C(C=C6)C#N)C#N)C=CC=C5C3=C(C7=CC=CC=C72)C8=CC=CC=C8,129260358
NIBR_Screeningdeck_2019,ortho_nitrophenyl_carbonyl,"[#6]1(-O-[C;!R](=[O,N;!R]))[#6]([$(N(=O)(=O)),$([N+](=O)[O-])])[#6][#6][#6][#6]1",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",7714,COCC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],100981547,C=COC(=O)OC1=CC=CC=C1[N+](=O)[O-],100986967,CCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCC)OCCCCCCCCCC)C(=O)OC2=C(C(=C(C(=C2[N+](=O)[O-])OC(=O)C3=CC(=C(C(=C3)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC)[N+](=O)[O-])OC(=O)C4=CC(=C(C(=C4)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC)[N+](=O)[O-],100992843,C1CC(N(C1)C(=O)C2=CC=CO2)C(=O)OC3=C(C=CC(=C3)F)[N+](=O)[O-],133727122,COC1=CC(=C(C=C1)OC(=O)C2C3CC4CC(C3)CC2C4)[N+](=O)[O-],133727237
NIBR_Screeningdeck_2019,o-tertbutylphenol,c(C([C;H3])([C;H3])[C;H3])1c([OH1])c(C([C;H3])([C;H3])[C;H3])ccc1,1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,26730,CC(=O)OCC(=O)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,100982910,CC1=C(C=C(C=C1)C#CC2=CC(=CC=C2)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C4=C[C+](C(=O)C(=C4)C(C)(C)C)C(C)(C)C,100993252,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN(C[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O)O)CC4=CC=CC=C4,100996331,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC,129256613,C[C@H]1CN([C@H](CN1CCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C)CCOC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C,100912750
NIBR_Screeningdeck_2019,oxalic_acid_diamide_count,N-C(=O)-!@C(=O)-N,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,248162,CCOC(=O)C(CC1=CC=CC=C1)(C#N)NC(=O)C(=O)NC(=O)C2=CC=C(C=C2)Cl,100978153,C[C@@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)O)NC(=O)C(=O)N[C@@H](C)C(C3=CC=CC=C3)(C4=CC=CC=C4)O,100986619,CCC1=CC=CC=C1NC(=O)C(=O)NC2=C(C=CC(=C2)N(CCOC(=O)C)CCOC(=O)C)N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl,100990120,CCOC1=CC=C(C=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC(=C3)NC(=O)C(=O)NC4=CC=CC=C4)[N+](=O)[O-],100990123,C/C=C\C=C(\CC1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)NC(=O)C(=O)NO)O)O)/C=C,129256120
NIBR_Screeningdeck_2019,oxaziridine,"C1~[O,S]~N1",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",3209,C1=CC=C2C(=C1)N3C(O3)(N[N+]2=O)N,100990328,C[C@@]12CC[C@@H](C1(C)C)C(C23N(O3)S(=O)(=O)C4=CC=CC=C4)(Cl)Cl,100999532,CC(=O)C1(NS1)I,129271643,C1CCCN2C(O2)CC1,87581750,CC1=NC(=NO1)C2N(O2)C3=CC=CC=C3,87586250
NIBR_Screeningdeck_2019,oxepine,O1C=CC=CC=C1,1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,216,CC(=O)O.CC(=O)O.C1=CC=C(OC(=C1)CO)CO,71401026,CN1CCN(C1C2=CC=CC=CO2)C,71403387,C1=CC=C(OC=C1)CO,71403388,C1=CC=C2C(=CC=CC(=C1)O2)C(=O)O,71416035,COC(=O)CC1=CC=COC=C1,71416037
NIBR_Screeningdeck_2019,oxim,C=N[OH],1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,364426,C/C(=N/O)/C(=O)NCCCNC(=O)/C(=N\O)/C,100976509,C1CCN(CC1)C/C(=N/O)/C(=O)C2=CC=CC=C2,100976697,C1CC2N(C1)C/C(=N/O)/C(=O)N2C3=CC=CC=C3,100976708,C/C(=N/O)/C(NCC(CNC(/C(=N\O)/C)(C)C)(C)C)(C)C,100976952,C1CC[C@H]2[C@@H](C1)/C(=N\O)/C[C@H]([Se]2)C3=CC=CC=C3,100978168
NIBR_Screeningdeck_2019,oxim_ester,O=C-!@[O]-!@[N]=!@[#6],1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,50095,CCOC(=O)/C(=N/OC(=O)C)/C1=C(N2C=CC=CC2=N1)N=O,100982679,C=COC(=O)ON=C1CCCCC1,100986968,CC(=NOC(=O)OC(=C)C)C,100986969,C1=CC=C(C=C1)C(=NOC(=O)NC2=CC=C(C=C2)N3C(=O)C=CC3=O)C4=CC=CC=C4,100995844,CC(=O)O/N=C\C1=CC=CC2=CC=CC=C21,100995870
NIBR_Screeningdeck_2019,oxobenzothiepine,C1(=O)C=CCSC=C1,1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,6,C1C(=CC(=O)C=CS1)C=O,88775653,COC(=O)C1=CC2=C(CC1)C(=O)C=C3C=CC=CC3S2,20270260,C1C=CC(=O)C=C(S1)C(=O)O,88706790,C1C=CC(=O)C=CS1,88349150,,
NIBR_Screeningdeck_2019,ozonide,"[O;$(O1OCOC1),$(O1OOCC1)]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,2640,C1=CC=C(C=C1)[C@@]23C4=CC=CC=C4[C@@](O2)(OO3)C5=CC=CC=C5,129260265,C[C@@H]1C2OC(C3=CC=CC=C13)(OO2)C(C)(C)C,100914469,CCCOC12C(O1)(OO2)C3OO3,87580757,CC1=CC(CC2C1C(=O)OC2=O)C3CC4OC3OO4,87596010,C[C@H]1CC(CC2(C1)OC3(CCN(CC3)CCNC4=C5C=CC(=CC5=NC=C4)Cl)OO2)(C)C,89049750
NIBR_Screeningdeck_2019,para_nitro_arylamines,"O=[N+](-[O-])-caac-[$(N(C)C),$([NH]C),$([NH2])]",1,1,FLAG,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",377358,CC1(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N=CN=C3C(=C(NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])[O-])N=CN3[C@H]5[C@H]6[C@@H]([C@H](O5)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)OC(O6)(C)C)CO)C,100976468,CC1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O,100977128,C[C@H](C(=O)O[C@H](C)C(=O)O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])NC(=O)C,100977790,CC(CCC(=O)NC1=C(C=C(C=C1I)[N+](=O)[O-])I)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O,100977883,COC1=CC(=N)C(=CC1=C(N2CC[NH+](CC2)C3=CC=C(C=C3)[N+](=O)[O-])[O-])Cl,100977894
NIBR_Screeningdeck_2019,para_nitrophenyl_ester,"[#6]1(-O(-[C;!R](-[!N])(=[O,N;!R])))[#6][#6][#6]([$(N(=O)(=O)),$([N+](=O)[O-])])[#6][#6]1",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",12715,COCC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],100981547,CC1=C(N(N=N1)/N=C(\C2=CC=C(C=C2)OC)/C(=O)OC3=CC=C(C=C3)[N+](=O)[O-])C,100987937,CCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCC)OCCCCCCCCCC)C(=O)OC2=C(C(=C(C(=C2[N+](=O)[O-])OC(=O)C3=CC(=C(C(=C3)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC)[N+](=O)[O-])OC(=O)C4=CC(=C(C(=C4)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC)[N+](=O)[O-],100992843,CC(C)(C)OC(=O)N[C@@H]1CC[C@H](NC1=O)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-],100994096,C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CCCCCCCCCCCC2=CSC=C2,100995290
NIBR_Screeningdeck_2019,paranitrophenyl_esters,C(=O)Oc1ccc([N+](=O)[O-])cc1,1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,16941,COCC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],100981547,CC1=C(N(N=N1)/N=C(\C2=CC=C(C=C2)OC)/C(=O)OC3=CC=C(C=C3)[N+](=O)[O-])C,100987937,CCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCC)OCCCCCCCCCC)C(=O)OC2=C(C(=C(C(=C2[N+](=O)[O-])OC(=O)C3=CC(=C(C(=C3)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC)[N+](=O)[O-])OC(=O)C4=CC(=C(C(=C4)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC)[N+](=O)[O-],100992843,CC(C)(C)OC(=O)N[C@@H]1CC[C@H](NC1=O)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-],100994096,C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CCCCCCCCCCCC2=CSC=C2,100995290
NIBR_Screeningdeck_2019,peptide_analogue_01,"[C!r3!r4!r5!r6!r7!r8!r9](=O)-NC[C!r3!r4!r5!r6!r7!r8!r9](=O)[N;!$([NH2]);!$(NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N);!$(NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N);$(N-;!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)]",1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,14996,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)CCCCCCCNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)/C=N\OCC4=CC=C(C=C4)C5=CC=CC=C5,100975352,CC(C)C[C@@H](C(=O)N(C)C)NC(=O)C/C(=C(\C)/CNC(=O)[C@H](C(C)C)NC(=O)C)/C,100977037,C[C@H](CP(=O)([C@@H](CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C)O)C(=O)NC(C)C(=O)N,100978727,C[C@@H](C(=O)N[C@H](CCC(=O)NC(CCCC(C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C,100986623,C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC=C(C=C1)[N+](=O)O)NC[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)O,100987862
NIBR_Screeningdeck_2019,peptide_analogue_02,"[C!r3!r4!r5!r6!r7!r8!r9](=O)-NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)[N;!$([NH2]);!$(NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N);!$(NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N);$(N-;!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)]",1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,2169,C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)NC(C)C8CC8)NC(=O)[C@H](CC(C)C)NC(=O)OCC9=CC1=CC=CC=C1S9(=O)=O)OC(C)(C)C,100978627,C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(=O)NC)NC(=O)[C@H](CC2=CC=C(C=C2)NC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CN=CC=C5)NC(=O)[C@@H](CC6=CC=C(C=C6)Cl)NC(=O)[C@@H](CC7=CC8=CC=CC=C8C=C7)NC(=O)C,44398119,CC1(CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC(CN3C(=O)C(CC(=O)N4CC5CC4C(=O)O5)NC(=O)OC(C)(C)C)OC(=O)N6CC7=C(C6)C(=CC=C7)F)C=C,123765617,CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)O)CC(=O)N3CCC[C@@H](C3)C(=O)NCCCCCC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)NCC(=O)O,99672562,CCNC(=O)C1=NNC(=C2C=C(C(=CC2=O)O)C(C)C)N1C3=CC=C(C=C3)C(=O)N4CCC(CC4)OC(=O)NCCC(=O)NC(CCC5=CC=CC=C5)C(NC(CC(C)C)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC(C)C)C(=O)C7(CO7)C)O,124014375
NIBR_Screeningdeck_2019,peptide_analogue_03,"[C!r3!r4!r5!r6!r7!r8!r9](=O)-NC[C!r3!r4!r5!r6!r7!r8!r9](=O)[N;!$([NH2]);!$(NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N);!$(NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N);$(N-;!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)]",1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,527,CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)NCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)C(=O)NCCCCCCCCCCCCCC,13518690,C1[C@H](C([C@@H](CC1(C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)CNN)C(=O)NCCC(=O)N)NC(=O)[C@H](CCCCNC(=O)C2(C[C@H](C([C@@H](C2)O)O)O)O)NC(=O)C3(C[C@H](C([C@@H](C3)O)O)O)O)NC(=O)C4(C[C@H](C([C@@H](C4)O)O)O)O)O)O)O)O,101727250,CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC(=O)N(CCC(=O)N(CCC(=O)N(CCC(=O)NCCO[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)CC(=O)NCCO[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)CC(=O)N(CCC(=O)NCCO[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O)CC(=O)NCCO[C@@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)CC(=O)N(CCC(=O)N(CCC(=O)NCCO[C@@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)CO)O)O)O)CC(=O)NCCO[C@@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)CO)O)O)O)CC(=O)N(CCC(=O)NCCO[C@@H]9[C@@H]([C@H]([C@@H]([C@@H](O9)CO)O)O)O)CC(=O)NCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O,101748654,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCC(=O)N)NC(=O)[C@H](CCCCNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCCNC(=N)N)N,25165066,CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N([C@@H](CC(=O)N)C(=O)O)C(=O)CCCNC(=O)CNC(=O)OCC7C8=CC=CC=C8C9=CC=CC=C79)O,126512375
NIBR_Screeningdeck_2019,peptide_analogue_04,"[C!r3!r4!r5!r6!r7!r8!r9](=O)-NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)[N;!$([NH2]);!$(NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N);!$(NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N);$(N-;!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(N-;!@A!@A!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)]",1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,488,C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O)NC(=O)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)O,11182513,CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC(=O)N(CCC(=O)NCCCCCC(=O)N(CCC(=O)NCCCCCC(=O)N(CCC(=O)NCCCCCC(=O)N(CCC(=O)NCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CC(=O)NCCO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CC(=O)NCCO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)CC(=O)NCCO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)CC(=O)NCCO[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O,101748653,CCCNCCC(=O)N(CCC(=O)NCCNCCC(=O)N(CCC(=O)NCCNCCC(=O)N(CCC(=O)N(CCC(=O)NCCN(CCC(=O)CO)C(=O)CCN(CCN)C(=O)CCN(CCN)C(=O)CCN(CCNC(=O)CCNCCNC(=O)CCNCCN)C(=O)CCN(CCN)C(=O)CCN(CCN)C(=O)CCNCCN)CCN)CCNC(=O)CCN(CCN)C(=O)CCNCCN)CCNC(=O)CCNCCN)CCN,124130258,CC(=N)CCCNC(=O)CCOCC(COCCC(=O)CCCNC(=N)N)(COCCC(=O)NCCNC(=N)N)NC(=O)CCNC(=O)CCOCC(COCCC(=O)CCCC(=O)NC(COCCC(=O)NCCNC(=N)N)(COCCC(=O)NCCNC(=N)N)COCCC(=O)NCCNC(=N)N)NC(=O)CCNC(=O)CCOCC(COCCC(=O)NCCC(=O)NC(COCCC(=O)NCCC(=O)NC(COCCC(=O)CCCNC(=N)N)(COCCC(=O)NCCCC(=N)N)COCCC(=O)NCCNC(=N)N)COCCC(=O)NCCC(=O)NC(COCCC(=O)NCCNC(=N)N)(COCCC(=O)NCCNC(=N)N)COCCC(=O)NCCNC(=N)N)NC(C)(C)C,58085291,CC[C@H](C1=CC=CC=C1)NC(=O)C(C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C)O,10603478
NIBR_Screeningdeck_2019,peptide_analogue_05,"[C!r3!r4!r5!r6!r7!r8!r9](=O)-NC[C!r3!r4!r5!r6!r7!r8!r9](=O)[N;!$([NH2]);!$(NC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC);!$(NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC);$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O))]",1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,6527,C(CCCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)N)NC(=O)[C@H](CCCCN)N)CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)N)NC(=O)[C@H](CCCCN)N,100984595,CC(CNC(=O)[C@H](CCSC)NC(=O)C1=C(C(=CC=C1)O)O)(CNC(=O)[C@H](CCSC)NC(=O)C2=C(C(=CC=C2)O)O)CNC(=O)[C@H](CCSC)NC(=O)C3=C(C(=CC=C3)O)O,100988509,C[C@H]([C@@H](C(=O)NC(=O)CNC(=O)/C=C\C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)O,100992211,CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1)C(=O)NCCNC(=O)[C@H](CC2=CN=CN2)NC(=O)OC(C)(C)C,100998029,CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C(C(=O)C(C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C)Cl)Cl,87575098
NIBR_Screeningdeck_2019,peptide_analogue_06,"[C!r3!r4!r5!r6!r7!r8!r9](=O)-NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)[N;!$([NH2]);!$(NC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC);!$(NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC);$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CN[C!r3!r4!r5!r6!r7!r8!r9](=O))]",1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,375,CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCN(CCCN=[N+]=[N-])C(=O)OCC1=CC=CC=C1,10603700,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)NCCCOC(=O)[C@H](C)NC(=O)CCNC(=O)OCC(OC)OC(CC)CO)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)C(C)C,90231863,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC[C@@H](CCC(=O)O)C(=O)NCCCNC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)NC(=O)C6=CC=C(C=C6)N[N+]#N,91205022,C1=CC=C(C=C1)COC(=O)N[C@@H](CNC(=O)C2=CC=C(N2)C(=O)N=C(N)N)C(=O)NCCNC(=O)[C@H](CNC(=O)C3=CC=C(N3)C(=O)N=C(N)N)NC(=O)OCC4=CC=CC=C4,101575726,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCC(=O)NCCCCC(C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC3=CC=CC=C3)N,89007928
NIBR_Screeningdeck_2019,peptide_analogue_07,"[C!r3!r4!r5!r6!r7!r8!r9](=O)-NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)[N;!$([NH2]);!$(NC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC);!$(NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)NC);$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CCN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CCN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CCN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CCN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CCN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CCN[C!r3!r4!r5!r6!r7!r8!r9](=O)),$(N([C!r3!r4!r5!r6!r7!r8!r9](=O)CCN-[C!r3!r4!r5!r6!r7!r8!r9](=O))-;!@A!@A!@A!@A!@A!@A!@A-;!@N[C!r3!r4!r5!r6!r7!r8!r9](=O)CCN[C!r3!r4!r5!r6!r7!r8!r9](=O))]",1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,482,C[C@@H](C(=O)N[C@@H](CC(=O)NC/C=C/CNC(=O)C[C@@H](C(=O)N1CCC[C@H]1CN(CCC2=CC=CC=C2)C(=O)C(F)(F)F)NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3CN(CCC4=CC=CC=C4)C(=O)C(F)(F)F)NC,89031140,CCC(CC)(CCOC(CC)(CC)CCC(=O)NC(CC)(CC)CCOC(CC)(CC)CC(CNC(=O)CCNC(=O)COCC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)(CNC(=O)CCNC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)CNC(=O)CCNC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)N,123756647,CC1=CC(=CC(=C1C(CC(=O)NCC(C)(C)NC(=O)C(CN(CC2=CC=CC=C2)C(=O)O)C3=CC=CC=C3)NC(=O)OC(C)(C)C)C)O,67822141,C1=CC(=CC=C1CO)OC(=O)CN(CCNC(=O)CCN(CCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)CCN(CCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCNC(=O)CCN(CCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)CCN(CCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,101727126,CCCCCCCC(=O)NC(CC1=C(C=CC(=C1)F)F)CC(=O)NCC(C)(C)CNC(=O)C(C(CC2=CC=CC=C2)NC(=O)CCCCCCC)O,51033478
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NIBR_Screeningdeck_2019,peptide_analogue_09,"N[C!r3!r4!r5!r6!r7!r8!r9](=O)CCN[C!r3!r4!r5!r6!r7!r8!r9](=O)-;!@[C;$(C(-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(C(-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(C(-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(C(-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(C(-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(C(-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(C(-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)!@A!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N),$(C(-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NCC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)!@A!@A!@A!@A!@A!@A!@A!@C-;!@[C!r3!r4!r5!r6!r7!r8!r9](=O)NC[C!r3!r4!r5!r6!r7!r8!r9](=O)N)]",1,2,EXCLUDE,0,1,PEPTIDE,Peptides and close analogues,inhouse,no ref,386,C[C@@H](C(=O)N[C@H](C(=O)N1CCN(C[C@H]1C(=O)N[C@@H]2CCCC3=CC=CC=C23)C(=O)CNC(=O)CCCC(=O)NCC(=O)N4CCN([C@@H](C4)C(=O)N[C@@H]5CCCC6=CC=CC=C56)C(=O)[C@H](C(C)(C)C)NC(=O)C(C)NC)C(C)(C)C)NC,89037989,C1=CC=C(C=C1)CC(C(=O)NCCC(=O)N(CC2=CC=CC=C2)C(CCCC(=O)O)C(=O)NCCC(=O)O)N(CCCCCC(=O)N(CC3=CC=CC=C3)C(CCCC(=O)O)C(=O)NCCC(=O)O)C(=O)CCCC(=O)N(CC4=CC=CC=C4)C(CCCC(=O)O)C(=O)NCCC(=O)O,88888156,C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)COCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)CCC(=O)CCN(CCC(=O)NCC(=O)N(CCC(=O)NCCOCCOCC(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCCCN)C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)NC(CCCNC(=N)N)C(=O)O)CCC(=O)NCCOCCOCC(=O)NC([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N7CCC[C@H]7C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)CNC(=O)C9=C1C(=CC=C9)C2(C3=CC(=C(C=C3CC3=CC(=C(C=C32)F)O)O)F)OC1=O)O,88895224,CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC(=O)N(CCC(=O)N(CCC(=O)N(CCC(=O)NCCO[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)CC(=O)NCCO[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)CC(=O)N(CCC(=O)NCCO[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O)CC(=O)NCCO[C@@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)CC(=O)N(CCC(=O)N(CCC(=O)NCCO[C@@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)CO)O)O)O)CC(=O)NCCO[C@@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)CO)O)O)O)CC(=O)N(CCC(=O)NCCO[C@@H]9[C@@H]([C@H]([C@@H]([C@@H](O9)CO)O)O)O)CC(=O)NCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O,101748654,CCN[C@@H](CS)C(=O)C(=O)CNC(=O)C(C)NC(=O)[C@H](CCCCN)NC(=O)C(CCCNC(=N)N)NNC(CS)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(CO)C(=O)N[C@@H](CS)C=O,124146973
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NIBR_Screeningdeck_2019,perchlorates,OCl(O)(O)(O),1,2,EXCLUDE,0,0,Schneider,"derived from the ZINC filter set,flag unwanted chemical substructures for library design",literature,"Reutlinger, M., Rodrigues, T., Schneider, P., & Schneider, G. (2014). Multi‐objective molecular de novo design by adaptive fragment prioritization. Angewandte Chemie International Edition, 53(16), 4244-4248.",15638,CCC[NH+]1C(C(C2=CC=CC=C21)(C)C)/C=C/C3=C(/C(=C\C=C/4\C(C5=CC=CC=C5N4CCC)(C)C)/CCC3)Cl.[O-]Cl(=O)(=O)=O,87578208,CCO.[O-]Cl(=O)(=O)=O.[Ag+],87585599,CC1=[N+](N(C(=O)C1=NC2=C(C=C(C=C2)N(C)COCl(=O)(=O)=O)N)C3=CC=CC=C3)C,87586232,CCCC[S+](C1=CC=CC=C1)C2=CC=CC=C2.[O-]Cl(=O)(=O)=O,87586413,CCCCCCCCCCCCCCCCCCN\1C2=CC=CC=C2C(/C1=C/C=C/C=C\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O,87587716
NIBR_Screeningdeck_2019,perchloro_cp,C1(Cl)(Cl)C(Cl)C(Cl)=C(Cl)C1(Cl),1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",4377,COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,100905538,C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,100913612,CCO[Si](C1C[C@]2(C(=C([C@@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(OCC)OCC,134688262,CC1=CC2=C(C=C1)C3C(C4C2[C@@]5(C(=C([C@]4(C5(Cl)Cl)Cl)Cl)Cl)Cl)[C@@]6(C(=C([C@@]3(C6(Cl)Cl)Cl)Cl)Cl)Cl,134688267,C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,12309460
NIBR_Screeningdeck_2019,perchloroquinone,"[OX1]=[CX3]1C([F,Cl,Br,I])=C([F,Cl,Br,I])[CX3](=[OX1])C([F,Cl,Br,I])=C1[F,Cl,Br,I]",1,2,EXCLUDE,0,0,schorpp,"related to PAINS filter, identify promiscuious binders in alpha screen assays",literature,"Schorpp, K., Rothenaigner, I., Salmina, E., Reinshagen, J., Low, T., Brenke, J. K., et al. (2014). Identification of small-molecule frequent hitters from AlphaScreen high-throughput screens. Journal of biomolecular screening, 19(5), 715-726",48,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N.C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl.C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl,87932122,C1(=C(C(=O)C(=C(C1=O)F)Cl)Cl)F,3431482,C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O.C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl,126509940,CN(C)C(=S)SSC(=S)N(C)C.C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl,88798392,C1(=C(C(=O)C(=C(C1=O)I)I)I)Br,129892748
NIBR_Screeningdeck_2019,perhalo_phenyl,"c1c([F,Br,Cl,I])c([F,Br,Cl,I])c([F,Br,Cl,I])c([F,Br,Cl,I])c1([F,Br,Cl,I])",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",70091,CC1=CC(=C2C(=C1)S(=O)(=O)C3=CC(=CC(=C3O[P+](O2)([O-])OC4=C(C(=C(C(=C4F)F)F)F)F)C(C)(C)C)C)C(C)(C)C,100975432,C(#N)NS(=O)(=O)C1=C(C(=C(C(=C1F)F)F)F)F,100975642,C1(=C(C(=C(C(=C1F)F)F)F)F)OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,100976322,CCCCCCS(=O)(=O)/C(=C\C1=C(C(=C(C(=C1F)F)F)F)F)/C(F)(F)F,100976602,C1=CC(C=C1)C=CC2=C([C](C(=C(C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)Cl)C(=C2Cl)Cl)Cl)Cl,100976667
NIBR_Screeningdeck_2019,permanent_positive_charge,[+1;H0;!$([+1]~[-1])],1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,1373115,CC(C)C(CCCCCC(=O)[O-])OP(=O)([CH2])O.[Na].[Na+],100975371,CCN(CC)CC[S-].[Au+],100975462,CN1CCN(CC1)CC[S-].[Au+],100975463,CC1=CC2=C(C(=C1)OCC3CCCCC(CCCCC4=CC=C(C=C4)C5(CCN(CC5)C(=O)C)C6=CC=C(C=C6)OCC7=CC(=CC(=C7)C(C)(C)C)COC8=CC=C(C=C8)C9(CCN(CC9)C(=O)C)C1=CC=C(C=C1)OCC1=CC(=CC(=C1)C(C)(C)C)CO3)CO2)S/C=C(/C1=CC=[N+](C=C1)CC1=CC=C(C=C1)Cl)\[O-],100975469,C=C(C(=NC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=C(C3=C2)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)N=C(N)[O-])[O-])Br.[Na+].[Na+].[Na+],100975574
NIBR_Screeningdeck_2019,peroxide_endo,A-O-O-A,1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,121348,C[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)COO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100976267,C[C@@H]([C@H]1C2(C3CC4CC(C3)CC2C4)OO1)O,100977129,CC[Si](CC)(CC)O[C@H]1[C@H]([C@H](O[C@@H]([C@H]1I)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2[Se]C3=CC=CC=C3)OC4=CC5=CC6=C(C(=O)[C@H](C(C6)[C@@H](C(=O)[C@@H]7[C@H](OC8(O7)CCCC8)C)OC)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CBr)O)OO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CBr)O)O[C@H]1[C@@H]([C@]([C@H]([C@@H](O1)C)OC(=O)C(C)C)(C)O)I)SC1=CC=CC=C1)SC1=CC=CC=C1)C(=C5C(=C4)OCOCC1=CC=CC=C1)O)C)OC(=O)C)C)OC,100977496,C[C@@H]1CC[C@H]2[C@@H](C(=O)O[C@H]3C24[C@H]1CC[C@](O3)(OO4)C)C,100977866,CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C2OOC(C)(C)C,100979357
NIBR_Screeningdeck_2019,peroxide_terminal,A-O-[O;H1],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,52125,CC(C)(/C=C/N1C(=O)C2=C3C(=C(C=C2)OC)C=CC=C3C1=O)OO,100975536,CC(C)(C(=C)C1=CC(=CC=C1)Cl)OO,100975871,C1CCC2=C(C1)[C@H](N(S2=O)C3=C(C=CC=C3Cl)Cl)OO,100976032,C1CCC2=C(C1)C(N(S2(=O)=O)C3=CC=CC=C3Br)OO,100976056,C/C(=C\C1(C2CC3CC(C2)CC1C3)OO)/OC(=O)C,100977131
NIBR_Screeningdeck_2019,phenalene,c1(c)c2c(c)cccc2ccc1,1,2,EXCLUDE,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",113531,CC1=CC2=C(C=C1)C=CC3=C2C4=C(C=C3)C=CC5=C(C=CC(=C54)C(=O)OC)Br,100975954,[CH+]=C1C=C[C-]2C=CC3=CC=CC4=C3C2=C1C=C4,100976229,CCN(CC)CCNC1=C2C=CC=C3C2=C(C=C1)C4=NC5=CC=CC=C5N4C3=O,100976481,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC1=C2C3=CC=CC4=C3C(=CC=C4)C5=CC=CC(=C52)C=C1)OC(=O)CCCCCCCCCCCCCCCCC,100976824,C1C2=CC3=CC=CC4=CC5=C6C7=C(C5)C8=C9C5=C(C8)C=C8C=CC=C%10C8=C5C5=C8C9=C7C(=C2C6=C43)C1=C8CC5=C%10,100977423
NIBR_Screeningdeck_2019,phenanthren ,c12ccccc1ccc3ccccc23 ,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,177907,CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)/C=C/C4=C(C=CC(=C4)C(=O)OC)Br,100975953,[CH+]=C1C=C[C-]2C=CC3=CC=CC4=C3C2=C1C=C4,100976229,COC1=C2C(=CC3=CC4=C(C=C(C5=C(C=CC(=C45)OC)OC)C6=CC=CC=C6)C=C3C2=C(C=C1)OC)C7=CC=CC=C7,100976273,CC1=NC2=C(S1)C3=CC=CC=C3C4=C2C=C(C=C4)OC,100976418,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC1=C2C3=CC=CC4=C3C(=CC=C4)C5=CC=CC(=C52)C=C1)OC(=O)CCCCCCCCCCCCCCCCC,100976824
NIBR_Screeningdeck_2019,phenol_ester,c1ccccc1OC(=O)[#6],1,0,ANNOTATION,0,0,Brenk,"Unwanted functionalities like potentially mutagenic groups, unfavourable pharmacokinetic properties, reactive groups, or compounds which are likely to interfere with typical HTS assays",literature,"Brenk, R.; Schipani, A.; James, D.; Krasowski, A.; Gilbert, I. H.; Frearson, J.; Wyatt, P. G. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem 2008, 3, 435– 444, DOI: 10.1002/cmdc.200700139",682276,CC(=O)OC1=CC=CC=C1OC[Si](C)(C)O[Si](C)(C)COC2=CC=CC=C2OC(=O)C,100976080,C1(=C(C(=C(C(=C1F)F)F)F)F)OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,100976322,CC(=O)OC1=CC=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CC4N2CCC5=CC(=C(C=C45)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,100976399,CC(=O)OC1=C2CC3[C@@H]4[C@H](C2=C(C=C1)OC(=O)C)OC[C@@]4(CCC3=O)O,100976544,CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)OC(CCCCCC)C(F)(F)F,100976835
NIBR_Screeningdeck_2019,phenolic_OH_count_2,"[c;$(c1ccccc1),$(c1ccac1)][OH]",2,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,518262,C1CC(=O)N(C1=O)OC(=O)C2=CC3=C(C=C2)C(=O)OC34C5=CC(=C(C=C5OC6=CC(=C(C=C46)F)O)O)F,100975413,CC(=CCC/C(=C/CC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O)/C)C,100976104,C[Si](C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)O[Si](C)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,100976139,C[C@H]([C@@H](CC(=O)C1=CC=CC=C1O)C2=CC=C(C=C2)OC)C(=O)C3=CC=CC=C3O,100976200,C1=CC2=C(C=C1NC(=S)NCCNC(=O)CCCCCCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O,100976390
NIBR_Screeningdeck_2019,phenolic_OH_count_3,"[c;$(c1ccccc1),$(c1ccac1)][OH]",3,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,128503,CC(=CCC/C(=C/CC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O)/C)C,100976104,C[Si](C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)O[Si](C)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,100976139,C1CN2[C@@H](C3=CC(=C(C=C3CC2C4=CC(=C(C=C41)O)O)O)O)CC5=CC=C(C=C5)O,100976397,C1=CC=C(C=C1)/C=C/C(=O)OC[C@H]([C@@H]2[C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O,100976676,COC1=C(C=CC(=C1)C2=C3C(=C(C4=CC(=C(C=C42)O)O)O)COC3=O)O,100976691
NIBR_Screeningdeck_2019,phenoxazines,"[OX1,N]=[#6]1-,:[#6]=,:[#6]2-,:[#16X2,#8X2]-,:[#6]3=,:[#6]-,:[#6](=,:[#6]-,:[#6]=,:[#6]3-,:[#7]=,:[#6]2-,:[#6]=,:[#6]1)",1,2,EXCLUDE,0,0,schorpp,"related to PAINS filter, identify promiscuious binders in alpha screen assays",literature,"Schorpp, K., Rothenaigner, I., Salmina, E., Reinshagen, J., Low, T., Brenke, J. K., et al. (2014). Identification of small-molecule frequent hitters from AlphaScreen high-throughput screens. Journal of biomolecular screening, 19(5), 715-726",7046,C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)O)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C,100976806,CCN1CCCC2=CC3=C(C=C21)OC4=CC5=[N+](CCCC5=CC4=N3)CCC(=O)N/C=C/C6=CN(C(=O)NC6=O)[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O[P+](O)([O-])O[P+](O)(O)[O-])O,100981543,C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=CC(=N)C6=C(C5=N3)C=CC=N6,100988070,C1=CC=C(C=C1)CNC2=CC3=C(C=C2)N=C4C=CC(=[NH+]CC5=CC=CC=C5)C=C4S3,100990010,C1=CC2=C(C(=C1)Cl)N=C3C(=CC(=O)C(=C3Cl)N)O2,100990293
NIBR_Screeningdeck_2019,phenyl_DHP,"[#6]1(-,:[#6;$([#6]=[#8,#7&v3,#16&v2]),$([#6]#[#7])])=,:[#6]-N-[#6]=,:[#6](-,:[#6;$([#6]=[#8,#7&v3,#16&v2]),$([#6]#[#7])])-[C;X4]1-c2ccccc2",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,104549,CC1=C(C(C(=C(N1)COCCN2C(=O)C3=CC=CC=C3C2=O)C(=O)OCCN4C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C6Cl)C(=O)OC,100988431,CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=C(C=C2)OC)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)OC,100990399,CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OCOC(=O)CCC)C)C,100999425,CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)C(F)(F)F)C(=O)OCCO,100999723,C[C@@H]1CC[C@H](C[C@H]1OC(=O)C2=C(NC3=C([C@@H]2C4=CC=CC=C4[N+](=O)[O-])C(=O)C5=CC=CC=C53)C)C(C)C,100910601
NIBR_Screeningdeck_2019,phosphazenes,[#15]1~[#7]~[#15]~[#7]~[#15]~[#7]1,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,4505,CC1=CC(=C(C(=C1)C(C)(C)C)O[P+]2([N-]P(=NP(=N2)(Cl)Cl)(Cl)Cl)Cl)C(C)(C)C,100980169,CC1(CC(CC(N1[O])(C)C)O[P+]2([N-]P(=NP(=N2)(Cl)Cl)(Cl)Cl)Cl)C,100981570,CC1(CC(CC(N1[O])(C)C)O[P+]2([N-][P+]([N-]P(=N2)(OCCOCCOCCOC)OCCOCCOCCOC)(OCCOCCOCCOC)OCCOCCOCCOC)OCCOCCOCCOC)C,100981572,CC1=C2C(=C(C=C1)C)OP3(=N[P+]4([N-][P+]5([N-]3)OC6=C(C=CC(=C6O5)C)C)OC7=C(C=CC(=C7O4)C)C)O2,100991372,CC(=C)P1(=NP(=NP(=N1)(F)F)(F)F)F,100994539
NIBR_Screeningdeck_2019,phospho_threonine,NC(C(C)OP(O)(O)=O)C(O)=O,1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",319,C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O.C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)OP(=O)(O)O,134687506,CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N.C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O.CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)OC)N)/C)/C)C.CC(=O)NCCCC[C@@H](C(=O)O)N.C([C@@H](C(=O)O)N)OP(=O)(O)O,134687568,C[C@@H]([C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)OP(=O)(O)OCC4=CC=CC=C4,45026868,CC(C(C(=O)O)N)OP(=O)(O)O.O,45048814,C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3)OP(=O)(O)O,25150854
NIBR_Screeningdeck_2019,phosphonamide_thiophosphonic_anhydride,"[#15!$([#15](~[#8;X1])(-[#7])(-[#8])-[#8])](~[#8;X1])-[#16,#7&H1]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,39979,C1=CC=C(C=C1)[C@@H]2NC3=CC=CC=C3N[P@]2(=O)C4=CC=CC=C4,100976964,CC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)C)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)C)N[P+]6(OCC7(S6)CCCCC7)[O-],100977207,C1CCN(CC1)[P+]2(NC3=C(C4=CC=CC=C4C=C3)C5=C(N2)C=CC6=CC=CC=C65)[O-],100978631,CCO[P+]([O-])(OCC)SCC(=O)C=C(C)C,100979056,CCO[P+]([O-])(OCC)SC1C(=O)C=CCC1(C)C,100979060
NIBR_Screeningdeck_2019,phosphor_not_PO3_PO4,[P;!$(P(~O)(~O)~O)],1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,505335,CC(=O)C(CCCCCC(=O)O)CP(=O)(C)O,100975379,C1CC=C(C(C1)OP(C2=CC=CC=C2)C3=CC=CC=C3)COP(C4=CC=CC=C4)C5=CC=CC=C5,100975392,C[Si](C)(C)O[PH+](CN1CCCCCC1)[O-],100975411,CC(C)(C)C1=CC(=C2C(=C1)S(=O)(=O)C3=CC(=CC(=C3OP(O2)(Cl)(Cl)Cl)C(C)(C)C)C(C)(C)C)C(C)(C)C,100975428,CC(C)CC(=O)OCP(COC(=O)CC(C)C)COC(=O)CC(C)C,100975475
NIBR_Screeningdeck_2019,phosphoramides,NP(=O)(N)N,1,2,EXCLUDE,0,0,Glaxo,N.A.,inhouse,no ref,3424,CCCC(C)NP(=O)(NC(C)CCC)NC(C)CCC,87583968,C1CNCCN1.NP(=O)(N)N.NP(=O)(N)N,87598002,CC1(CC(CC(N1O)(C)C)OC(=O)NP(=O)(N2CC2)N3CC3)C,44378484,C1C[C@@H](C(=O)N(C1)[P@](=O)(N)NS(=O)(=O)[O-])NC(=O)C2=CC=C(C=C2)Br.[Na+],23702168,CCO/N=C(/C1=NSC(=N1)NP(=O)(N)N)\C(=O)[O-].[Na+],23707437
NIBR_Screeningdeck_2019,phosphorus_phosphorus_bond,P~P,1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",11512,CC(C)(C)C1PP(C(P1=O)C(C)(C)C)C([Si](C)(C)C)[Si](C)(C)C,100982574,CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)P=PC2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C(C)(C)C)CCC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)P=PC4=C(C=C(C=C4C(C)(C)C)C(C)(C)C)C(C)(C)C,100983135,C1=CC=C(C=C1)P(=O)(CP(C2=CC=CC=C2)(C3=CC=CC=C3)(C4=CC=CC=C4)P(=O)(C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7,100986465,CC(C)[NH+](C1PP1)C(C)C,100992282,CCC(C)[P+]#P,129252536
NIBR_Screeningdeck_2019,PO3 _groups,P(~O)(~O)~O,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,654689,CC(C)C(CCCCCC(=O)[O-])OP(=O)([CH2])O.[Na].[Na+],100975371,CC(=O)C(CCCCCC(=O)O)C[P+](O)(O)[O-],100975378,C[C@H](CN1C=NC2=C(N=CN=C21)C3CCCCC3)OC[P+](O)(O)[O-],100975418,CC1=C2C(=CC(=C1)C(C)(C)C)S(=O)(=O)C3=CC(=CC(=C3OP(O2)(OC4=CC=CC(=C4)C(F)(F)F)(OC5=CC=CC(=C5)C(F)(F)F)OC6=CC=CC(=C6)C(F)(F)F)C)C(C)(C)C,100975426,CC(C)(C)C1=CC(=C2C(=C1)S(=O)(=O)C3=CC(=CC(=C3O[P+](O2)([O-])Cl)C(C)(C)C)C(C)(C)C)C(C)(C)C,100975430
NIBR_Screeningdeck_2019,polycyclic_systems_14_atoms,a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,751806,CCCCC(CC)COC1=C(C=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=C8C9C1C(C(C8=CC7=C(N6)N3)O9)C2(C(=C(C1(C2=O)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=C(C=C15)OCC(CC)CCCC)OCC(CC)CCCC)C1=CC(=C(C=C14)OCC(CC)CCCC)OCC(CC)CCCC)OCC(CC)CCCC,100975423,CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C9=CC=C(C=C9)NC(=O)C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)N3,100975460,C=COC1=C2C=CC=CC2=NC3=CC=CC=C31,100975634,C[C@@]12[C@H]([C@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N)OC,100975857,CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5)CCC(=O)O)C)C)[C@@H](C)OCC7=CC8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)C,100975867
NIBR_Screeningdeck_2019,polycyclic_systems_16_atoms,a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a,1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,422902,CCCCC(CC)COC1=C(C=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=C8C9C1C(C(C8=CC7=C(N6)N3)O9)C2(C(=C(C1(C2=O)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=C(C=C15)OCC(CC)CCCC)OCC(CC)CCCC)C1=CC(=C(C=C14)OCC(CC)CCCC)OCC(CC)CCCC)OCC(CC)CCCC,100975423,CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C9=CC=C(C=C9)NC(=O)C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)N3,100975460,C[C@@]12[C@H]([C@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N)OC,100975857,CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5)CCC(=O)O)C)C)[C@@H](C)OCC7=CC8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)C,100975867,CC1=CC2=C(C=C1)C=CC3=C2C4=C(C=C3)C=CC5=C(C=CC(=C54)C(=O)OC)Br,100975954
NIBR_Screeningdeck_2019,polycyclic_systems_18_atoms,a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a@;:a,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,280829,CCCCC(CC)COC1=C(C=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=C8C9C1C(C(C8=CC7=C(N6)N3)O9)C2(C(=C(C1(C2=O)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=C(C=C15)OCC(CC)CCCC)OCC(CC)CCCC)C1=CC(=C(C=C14)OCC(CC)CCCC)OCC(CC)CCCC)OCC(CC)CCCC,100975423,CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C9=CC=C(C=C9)NC(=O)C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)N3,100975460,C[C@@]12[C@H]([C@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N)OC,100975857,CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5)CCC(=O)O)C)C)[C@@H](C)OCC7=CC8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)C,100975867,CC1=CC2=C(C=C1)C=CC3=C2C4=C(C=C3)C=CC5=C(C=CC(=C54)C(=O)OC)Br,100975954
NIBR_Screeningdeck_2019,polyenes,C=C-C=!@C-C=C,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,268471,CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C=C\2/C(=C(C#N)C#N)C3=CC=CC=C3S2(=O)=O,100975863,C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\C=C(/C)\Cl)/Cl)\O)/C4=O)CC(=O)N)O)O)O)O,100975898,CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C(=O)O)/C,100976826,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=CC=C(C=C2)CS)/C)/C,100977522,[Be].C=[C-]/C=C\[C+]=C,100977537
NIBR_Screeningdeck_2019,polyhalo_phenol_1,"c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1.c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",1259,C1=CC=NC(=C1)CN(CCN(CC2=CC=CC=N2)CC3=CC(=CC(=C3O)Cl)Cl)CC4=CC(=CC(=C4O)Cl)Cl,100922688,CC1=C(C=C(C(=C1Br)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4O)Br)C)Br)Br.C1=CC2=C(C=C1S(=O)(=O)O)C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])O,87599460,C1=C(C=C(C(=C1Br)O)Br)Br.C1=C(C=C(C(=C1Br)O)Br)Br.C1=C(C=C(C(=C1Br)O)Br)Br.OP(O)O,71404953,C1=C(C=C(C(=C1I)O)C=CC(=O)C2=CC(=CC(=C2O)I)I)I,71416222,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.CC(C)(C1=CC(=C(C(=C1O)Cl)O)Cl)C2=CC(=C(C(=C2O)Cl)O)Cl,87932308
NIBR_Screeningdeck_2019,polyhalo_phenol_2,"c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1.c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",220,CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C.C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl.C1(NC(=O)NC1=O)NC(=O)N,6450107,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-].C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-].[Zn+2],6451478,C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl.C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,6454299,C1CCC(CC1)NC(=NC2CCCCC2)OC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,126456144,C1=C(C2=C(C=C(O2)C(=O)C3=CC4=C(O3)C(=CC(=C4Cl)Cl)O)C(=C1Cl)Cl)O,13454392
NIBR_Screeningdeck_2019,polyhalo_phenol_3,"c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1.c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",1674,C1=CC2=C(C=C1NC(=S)NCCNC(=O)CCCCCCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC24C5=CC(=C(C(=C5OC6=C(C(=C(C=C46)Br)O)Br)Br)O)Br,100976391,C1C(=O)C2=C(C13C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I)C=CC(=C2)N=C=S,100989753,CN1C(CC2=CC=C(C=C2)OC3=C(C4=CC(=C3)C(C(=NC(C1=O)C5=CC(=C(C(=C5)Cl)O)Cl)O)N=C(C(N=C(C(CC6=CNC7=C6C=CC=C47)NC(=O)C(=O)C8=CC(=C(C(=C8)Cl)O)Cl)O)C9=CC(=C(C(=C9)Cl)O)Cl)O)O)C(=NC(C1=CC=C(C=C1)O)C(=O)O)O,100915434,C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I)O)I.[Na],87586769,CC(C1=CC(=C(C(=C1)Br)O)Br)(C(C(=O)O)OC2=CC(=C(C(=C2)Br)O)Br)C(C(=O)OC)F,87593854
NIBR_Screeningdeck_2019,polyhalo_phenol_esters,"C(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",6179,C1(=C(C(=C(C(=C1F)F)F)F)F)OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,100976322,CC(C)(C)C(=O)NN(CCCC1=CC=CC=C1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F,100995193,C#CC(=O)OC1=C(C=C(C=C1Cl)Cl)Cl,87586226,CCCCCCOC1=CC=C(C=C1)N=NC2=CC=C(C=C2)OCCCCCCCCCCC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F,100914125,CO[C@@H](CCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)CNC(=O)CC[C@@H](CNC(=O)CN)OC,100916057
NIBR_Screeningdeck_2019,polyhalogenated_aromate,"[c;$(cc(-[F,Cl,Br,I])c-[F,Cl,Br,I]),$(cc(-[F,Cl,Br,I])cc-[F,Cl,Br,I]),$(ccc(-[F,Cl,Br,I])cc-[F,Cl,Br,I])]-[F,Cl,Br,I]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,689370,CC1=CC(=C2C(=C1)S(=O)(=O)C3=CC(=CC(=C3O[P+](O2)([O-])OC4=C(C(=C(C(=C4F)F)F)F)F)C(C)(C)C)C)C(C)(C)C,100975432,C(#N)NS(=O)(=O)C1=C(C(=C(C(=C1F)F)F)F)F,100975642,C(#N)NS(=O)(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O,100975643,C1(=C(C(=C(C(=C1F)F)F)F)F)OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,100976322,CCCCCCS(=O)(=O)/C(=C\C1=C(C(=C(C(=C1F)F)F)F)F)/C(F)(F)F,100976602
NIBR_Screeningdeck_2019,porphyrin,"[#6;r16,r17,r18]~[#6]1~[#6]~[#6]~[#6](~[#6])~[#7]1",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",56833,CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C9=CC=C(C=C9)NC(=O)C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)N3,100975460,CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5)CCC(=O)O)C)C)[C@@H](C)OCC7=CC8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)C,100975867,CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(C(=C(N5)C=C1N2)C=CN=O)(C)O)C)CCC(=N[C@@H](CC(=O)[O-])C(=O)O)[O-])C(=C3C)CCC(=N[C@@H](CC(=O)[O-])C(=O)O)[O-])C=C.[Na+].[Na+].[Na+].[Na+],100976167,CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C(=O)C5=C(C(=C(N5)C=C1N2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O,100976270,C1CC2C(=C3C=CC(=O)C=C3)C4=CC=C(N4)C(=C5C=CC(=O)C=C5)C6=CC=C(N6)C(=C7CCC(N7)C(C1N2)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O,100977192
NIBR_Screeningdeck_2019,prostaglandine,"[C!R]-[C!R]-[C!R]-[C!R]-[C!R]-[C!R]-[C!R]-,=[C!R]-C1~C~C~C~C~1-C-C-,=[C!R]-[C!R]-[C!R]-[C!R]-C(=O)-O",1,2,EXCLUDE,0,1,LIPID,Lipids and close analogues,inhouse,no ref,11182,[2H]C([2H])([2H])C(CCC(=O)C)(C/C=C/[C@@H]1[C@H](CC[C@H]1O)CCCCCCC(=O)O)O,100984084,CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OCC=C)O)O,100988001,CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1O[Si](C)(C)C(C)(C)C)OC(=O)C)CCCCCCC(=O)OC)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C,100994536,CCCCC(C)(C)[C@@H](C=C[C@H]1[C@@H](C[C@H]([C@@H]1C/C=C/CCCC(=O)O)Cl)O)O,87588343,CCCC[C@@](O)(C/C=C/[C@@H]1[C@H](C(=O)C[C@H]1O)CCCCCCC(=O)O)C.CCCC[C@@](O)(C/C=C/[C@H]1[C@@H](C(=O)C[C@@H]1O)CCCCCCC(=O)O)C.CCCC[C@](O)(C/C=C/[C@@H]1[C@H](C(=O)C[C@H]1O)CCCCCCC(=O)O)C.CCCC[C@](O)(C/C=C/[C@H]1[C@@H](C(=O)C[C@@H]1O)CCCCCCC(=O)O)C,134687220
NIBR_Screeningdeck_2019,pyranone,O=C1C=COC=C1,1,1,FLAG,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,9,CC1=C2C(=[O+][Si]O2)C=CO1,58683086,C1=C(OC=C2C1=[O+][Si]O2)CO,58683108,[B-]1(OC2=C(OC=CC2=[O+]1)C)(C3=CC=CC=C3)C4=CC=CC=C4,101764539,CC1=CC2=[O+]C(=O)CC2=C(O1)C3=CC=CC=C3,12510435,,
NIBR_Screeningdeck_2019,pyrimidinetriones,"[#6]1=,:[#6]([OH1])-,:[#7X3]-,:[#6X3](=[OX1])-,:[#7X3]-,:[#6X3]-,:1(=[OX1])",1,1,FLAG,0,0,schorpp,"related to PAINS filter, identify promiscuious binders in alpha screen assays",literature,"Schorpp, K., Rothenaigner, I., Salmina, E., Reinshagen, J., Low, T., Brenke, J. K., et al. (2014). Identification of small-molecule frequent hitters from AlphaScreen high-throughput screens. Journal of biomolecular screening, 19(5), 715-726",9065,C1=C(C=C(C=C1Cl)Cl)CC(CN2C(=CC(=O)N(C2=O)CC(CC3=CC(=CC(=C3)Cl)Cl)(F)F)O)(F)F,123758158,C1=CC=C(C=C1)CCN2C(=C(C(=O)N(C2=O)C3=CC=CC=C3)CC4=CC5=CC=CC=C5C=C4)O,123759585,C1CCC(CC1)C2=C(N(C(=O)N(C2=O)C3CCCCC3)C4CCCCC4)O,123767000,C(C1=C(NC(=O)NC1=O)O)N=N,123770481,C1CCC(C1)N2C(=O)C=C(N(C2=O)CCC3=CC(=CC=C3)N)O,123771426
NIBR_Screeningdeck_2019,pyrimido_triazine_dione,"[#6&X3]1(~[#8])~[#7]~[#6&X3](~[#8])~[#7]~[#6&X3]2~[#6&X3]~1~[#7&X2]~[#6&X3]~[#6&x3,#7&X2]~[#7,#16&v2]~2",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,5277,CN1C2=NC3=C(C=C(C=C3)OC)N=C2C(=O)NC1=O,100979838,CC1=CC2=C(C=C1SNC(=O)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O,100985929,CSCCCN1C2=C(C=C(C=C2)C(=O)O)N=C3C1=NC(=O)NC3=O,100986198,CC1=CC2=C(C=C1N)N=C3C(=N2)C(=O)N(C(=N3)[O-])C.[K+],23704761,CC(C)C1=CC2=C(C=C1)[N+](=C3C(=N2)C(=O)NC(=O)N3)CCCC4=CC=C(CC4)Cl,123753713
NIBR_Screeningdeck_2019,pyrimidotriazinedione,[n]1:[n]:[c]:[n]:[c](:[c]12)-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]2,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,0,,,,,,,,,,
NIBR_Screeningdeck_2019,pyrrole_1,n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4],1,0,ANNOTATION,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",148413,CC1=C(C=C(C=C1)N2C(=CC=C2C)C)C3=CC(=O)N4CCC5CCOCCN5C4=C3,129272255,CCCNC(=O)CN1CCN(CC1)C(=O)C2=CC=C(C=C2)N3C(=CC=C3C)C,133725801,CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C(=O)NNC(=O)C3=CC=CC=C3,133725824,CCC1=CC2=C(S1)N=CN(C2=O)CC(=O)C3=C(N(C(=C3)C)C4=CC=C(C=C4)S(=O)(=O)N)C,133729041,CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)NC(C)C3CC3,133730689
NIBR_Screeningdeck_2019,pyrrole_2,n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6]:[#6])-[#1])-[#6;X4],1,0,ANNOTATION,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",12124,CC1=C(C=C(N1C2=CC=C(C=C2)OC)C3=CC=CC=C3)/C(=C/4\C(=C(C)C)C(=O)OC4=C(C#N)C#N)/C,89042192,C1CC(=CC=C1CCCC2=CC=C(C=C2)C3=NC(=CN=C3)C4=CC=C(C=C4)CCCC5=CC=C(C=C5)N6C(=CC=C6C7=CC=CC=C7)C8CC=CC=C8)N9C(=CC=C9C1=CC=CC=C1)C1=CC=CC=C1,89046508,CC1=CC=C(N1C2=CC(=C(C=C2)F)C(=O)[O-])C3=C(C=CC(=C3)Br)OCC4CCCC4.[Na+],23702173,CC1=CC(=C(C=C1)C)N2C(=CC=C2C3=CC=C(C=C3)[N+](=O)[O-])C,71404354,CC1=CC=C(C=C1)C2=CC3=C(N2C4=CC(=C(C=C4)OC)Cl)CC(CC3=O)(C)C,16008654
NIBR_Screeningdeck_2019,pyrrolo_quinoxalin_amine,"[NH,NH2]-c1nc2nc3ccccc3nc2c1",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,10468,CCOC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)CCNC(=O)C4=CC=C(C=C4)Br)N,4075772,CC1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)[C@@H](C)C5=CC=CC=C5)NC(=O)C6=CC(=CC=C6)Br,99663400,C1=CC(=CC=C1N2C(=C(C3=NC4=CC(=C(C=C4N=C32)[N+](=O)[O-])[N+](=O)[O-])C#N)N)Br,3433437,C1=CC=C2C(=C1)N=C3C(=C(NC3=N2)NC(=O)C4=CC=CO4)C#N,5866277,CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N=CC(C)NC)C(F)(F)F)N3C(=C(C4=NC5=CC=CC=C5N=C43)C#N)N,123511514
NIBR_Screeningdeck_2019,quinolin_8_ol,[OH]-c1cccc2ccc[n;X2]c12,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,18551,C1=CC2=CC3=C(C(=CC=C3)O)N=C2C(=C1)NC(=O)CCCC(=O)NC4=CC=CC5=CC6=C(C(=CC=C6)O)N=C54,100979918,CCCCCCCCCCC1=CC(=C(C2=NC=C(C=C12)CCCCCCCCCC)O)N3CCOCC3,100993939,C1COCCOCC2=CC(=CC(=N2)COCCOCCN1)CC3=CC(=C4C=CC=NC4=C3O)Cl,100998977,C1C2=CC=CC=C2C(=C(C1=O)CC3=CC(=C4C=CC=NC4=C3O)Cl)O,129255847,C1=CC(=NC2=C1C=CC(=C2O)C(=O)O)/C=C/C3=CC(=C(C=C3)[O-])O.[Na+],100919403
NIBR_Screeningdeck_2019,quinone_1_2,"[#6]1-,:[#6](=;!@[#8,#7,#16])-,:[#6](=;!@[#8,#7,#16])-,:[#6]=,:[#6]-,:[#6]=,:1",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,80550,C=C(C(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=NNC3=CC=CC=C3S(=O)(=O)O)C2=O)S(=O)(=O)O)Br,100975577,C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=NNC4=CC=C(C=C4)C5=CC=C(C=C5)NN=C6C7=CC=CC=C7C=C(C6=O)C(=O)NC8=CC=CC=C8)C2=O,100976480,CC(C)(C)OC(=O)N[C@@H](CC1=CC(=O)C(=O)C=C1)C(=O)OC,100977837,C1=CC(=CC=C1NN=C2C(=CC3=C(C2=O)C(=O)C(=NNC4=CC=C(C=C4)Br)C(=C3)S(=O)(=O)O)S(=O)(=O)O)Cl,100977942,CC(C)[C@@H](C(=N[C@@H](CCCCN=C(C1=CC(=C(C=C1)C2=C3C=CC(=CC3=[O+]C4=C2C=CC(=C4)N(C)C)N(C)C)C(=O)O)O)C(=O)O)O)N=C(CN=C([C@H](CC(=O)O)N=C([C@H](C(C)C)N=C([C@H](CCC(=O)O)N=C([C@H](CC(=O)O)N=C(CN=C(C=NN=C(NN5C(=O)C6=CC(=S(=O)(O)O)C(=N)C7=CC(=CC(=C76)C5=O)S(=O)(=O)O)O)O)O)O)O)O)O)O,100979587
NIBR_Screeningdeck_2019,quinone_1_4,"[#6]1-,:[#6](=[#8,#7,#16])-,:[#6]=,:[#6]-,:[#6](=[#8,#7,#16])-,:[#6]=,:1",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,172885,CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5)CCC(=O)O)C)C)[C@@H](C)OCC7=CC8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)C,100975867,COC1=CC=C(C=C1)NC2=C(C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)O,100975920,C1COCCOC2=C3CC4=CC=CC(=C4O)CC5=C(C(=CC=C5)CC6=CC(=O)C=C(C6=O)CC2=CC=C3)OCCO1,100977282,CC(=O)[C@@]1(C[C@H](C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O,100978078,C1=CC2=CC3=CC=C(N3)C=C4C5=C(C(=N4)C=C6C=CC(=N6)C=C1N2)N=C7C(=N5)C(=O)C8=NC9=C(C1=NC9=CC2=CC=C(N2)C=C2C=CC(=CC3=NC(=C1)C=C3)N2)N=C8C7=O,100978418
NIBR_Screeningdeck_2019,quinone_methide,"[#6;!$([#6](-[N,O,S]))]1=[#6;!$([#6](-[N,O,S]))][#6](=[#6])[#6;!$([#6](-[N,O,S]))]=[#6;!$([#6](-[N,O,S]))][#6]1(=[O,N,S])",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",79279,CC(C)[NH2+]CCNC(=O)C1=NO[N+](=O)C1=C2C=CC(=[N+]([O-])[O-])C=C2,100976215,CCCC[N+](=C1C=CC(=C2C(C(=[N+](CCCC)CCCC(=O)O[C@@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C)C2[O-])[O-])C=C1)CCCC,100976817,C1CC2C(=C3C=CC(=O)C=C3)C4=CC=C(N4)C(=C5C=CC(=O)C=C5)C6=CC=C(N6)C(=C7CCC(N7)C(C1N2)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O,100977192,CC1=CC(=CC(=C1[O-])C(=O)O)C(=C2C(=CC(=O)C(=C2Cl)C)Cl)C3=CC(=C(C(=C3)C)[O-])C(=O)O.[Na+].[Na+],100980554,CC1=CC(=C2C3=C(C4=CC=CC=C4N2)NC5=CC=CC=C53)C=CC1=O,100980603
NIBR_Screeningdeck_2019,quinone_methide_1_2,"[#6]1-,:[#6](=[#6!R!$(C-[O,N,S])])-,:[#6](=[#8,#7,#16])-,:[#6]=,:[#6]-,:[#6]=,:1",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,7029,CCN(CC)/N=C\1/C(=C)C=CC=C1COC2=CC=CC=C2,100982000,CCCCCCCCCCCCCCCCCCN1C=CC(=CC=C2C=CC=CC2=O)C=C1,100982119,CC(C)(/C=C/1\C(=O)C=CC2=CC=CC=C21)O,100993604,C=C(C1=CC=CC=C1)[NH+]2C=CC(=CC=C3C=CC=CC3=O)C=C2,100996526,[CH+]=C1C=CC=CC1=[N-],100998058
NIBR_Screeningdeck_2019,quinone_methide_1_4,"[#6]1-,:[#6](=[#6!R!$(C-[O,N,S])])-,:[#6]=,:[#6]-,:[#6](=[#8,#7,#16])-,:[#6]=,:1",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,22176,CC1=CC(=CC(=C1[O-])C(=O)O)C(=C2C(=CC(=O)C(=C2Cl)C)Cl)C3=CC(=C(C(=C3)C)[O-])C(=O)O.[Na+].[Na+],100980554,CN(C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)/C=C(/C(=C/C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(C)C)/C5=CC=CS5)\C6=CC=CS6)C,100981214,CCCCCCCCCCCCCCCCCCN1C=CC(=CC=C2C=CC(=O)C=C2)C3=CC=CC=C31,100982111,COC1=CC(=CC(=C1O)OC)/C=C/C2=CC=CC(=CC=C3C=C(C(=O)C(=C3)OC)OC)N2,100982694,CCOC1=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C3=C(SC(=C13)C)C)OCC,100987041
NIBR_Screeningdeck_2019,reactive_halo_pyrazine,"[#7;R1]1[#6]([F,Cl,Br,I])[#6;!$(c-N)][#7][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6;!$(c-N)]1",1,0,ANNOTATION,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",4539,COC(=O)C1=CN=C(C(=N1)C2=CC=C(C=C2)C(F)(F)F)Br,87580004,CC1=C(C=C(C(=C1F)F)C2=NC(=CN=C2Br)C(=O)O)F,87594741,COC1=NC=C(C=C1)NC2=C(C=C(C=N2)C(F)(F)F)NC(=O)C3=CN=C(C=N3)I,89037122,CC1=NC(=CN=C1Cl)C(F)(F)F,89044752,C1=C(N=CC(=N1)Cl)C(=O)O/N=C(\C(=O)O)/N,89048709
NIBR_Screeningdeck_2019,reactive_halo_pyrazine_2,"[#7;R1]1[#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#7][#6][#6]1",1,1,FLAG,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",1591,C1=CC=C(C=C1)NC(=O)C2=NC=CN=C2Cl,71405444,C1(=C(N=C(C(=N1)N)N)Cl)C(=O)N,87926462,CC(C)(C)OC(=O)C1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3N=C2Cl,90318585,C1=CC=C(C=C1)C2=CN=C(C(=N2)C#N)Br,86200520,COC(=O)C1=CN=C(C(=N1)C(F)(F)F)Br,131608309
NIBR_Screeningdeck_2019,reactive_halo_pyridazine,"[#7;R1]1[#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6][#6][#7]1",1,0,ANNOTATION,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",4474,C1CCN(C(C1)CCC(=O)O)C(=O)C2=CC(=NN=C2Cl)Cl,62215612,C1=CN=C(C=C1C(=O)O)CNC(=O)C2=CC(=NN=C2Cl)Cl,114324067,CC1=C(C=C(C=C1N2C(=O)C(C(=N2)C(=O)[O-])N=NC3=CC=CC=C3S(=O)(=O)O)NC(=O)C4=CC(=NN=C4Cl)Cl)S(=O)(=O)O.[Na+],23721089,COC1=CC=CC=C1C(=O)C2=CC(=NN=C2Cl)C3=CC=CC=C3,71415908,CN(C(=O)C1=CC(=NN=C1Cl)Cl)OC,63611730
NIBR_Screeningdeck_2019,reactive_halo_pyridine,"[#7;R1]1[#6;!$(c=O);!$(c-N)][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]([F,Cl,Br,I])[#6][#6;!$(c=O);!$(c-N)]1",1,1,FLAG,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",24665,CC1=NC=C(C(=C1)Cl)C(=O)NCC(C)N2CCCC2,81528813,CC1=NC=C(C=C1)NS(=O)(=O)C2=C(C=CN=C2)Cl,81545195,CCC1=NC2=C(C=CN=C2Cl)C(=C1C(=O)O)Cl,87577638,CCOC1=C(C(=C(C(=N1)F)C(=O)NOCC)F)F,87577639,CC1=C(C(=CN=C1)C(=O)OOC)Cl,87581722
NIBR_Screeningdeck_2019,reactive_halo_pyrimidine,"[#7;R1]1[#6]([F,Cl,Br,I])[#7][#6][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]1",1,1,FLAG,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",9704,CC1(C[C@@H](C[C@H]2N1CCC2)CNC3=NC(=NC=C3C#N)Cl)C,129253643,C1CN(CCC1OC2=CC3=NC=CC(=C3C=C2)OCC4=NN=C5N4N=C(C=C5)C6=CC=CC=C6)C(=O)C7=CN=C(N=C7F)F,129254398,CC(CNS(=O)(=O)C1=CN=C(N=C1)Cl)N2CCCC2,81529860,CC(C)(C)NC1=NC(=NC=C1[N+](=O)[O-])Cl,100912134,CNC1=NC(=NC(=C1C=O)C2=CC=CC=C2)F,87578046
NIBR_Screeningdeck_2019,reactive_halogen_on_carbon_with_heteroatom,"[Cl,Br,I]-[CH2,$([CH](-[Cl,Br,I])-[Cl,Br,I])]-[#7&X3,#15&X3,#5&X3,#8]",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,20404,CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCCCNC(=O)OCC2=CC=CC=C2)C(=O)OCCl,100991385,C1=C(C=C(C(=C1Br)OCBr)Br)Br,100994329,CCCCOC1CC2C(C2CN(CC/C=C/C(=O)C3CCC=CC3)CI)C=C1,129259857,C[C@@H]1CN(CCN1CC2=NN3C(=N2)C4=C(C(=CC=C4)OCI)N=C3N)C5=CC=CC(=C5)C(F)(F)F,129260235,CNC1=CC=C(C=C1)C2=CC(=NN2CI)C3=CC(=CC=C3)Br,129262469
NIBR_Screeningdeck_2019,reactive_halogen_on_carbon_with_S,"[Cl,Br,I]-[CH2,$([CH](-[Cl,Br,I])-[Cl,Br,I])]-[#16]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,11650,CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)SCCl,129255492,C(CSCCl)S,129266605,CC(CNS(=O)(=O)CCl)N1CCCC1,81534772,CC1=NC=C(C=C1)NS(=O)(=O)CCl,81546581,CC(=O)OC[C@H]([C@@]1(CCCO1)C)OS(=O)(=O)CCl,100915106
NIBR_Screeningdeck_2019,retinoid,"C-[CH]=C(-[CH3])-[CH]=[CH]-[CH]=C(-[CH3])-[CH]=[CH]-[#6]1:,=[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#6]-,=1",1,2,EXCLUDE,0,1,LIPID,Lipids and close analogues,inhouse,no ref,8890,CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C,100976828,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(CCCC3(C)C)C)/C)/C,100979427,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C[C@@H](C(=O)NC(CC2=CC=CC=C2)C(=O)OC)N)/C)/C,87583265,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C.CC1=CC(=C(C2=C1O[C@@](CC2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C)O.CC1=C2O[C@@](CCC2=CC(=C1)O)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C.CC1=C(C=C2C(=C1C)O[C@@](CC2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)O.CC1=C(C(=C2C(=C1C)O[C@@](CC2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C)O.CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C\C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)C.CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C.CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C.CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)\C)/C)/C)/C)C,134687127,CC1CC=C(C(C1C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)CCC(C)(C)OC)/C)/C,23724694
NIBR_Screeningdeck_2019,rhodamine_sat,[#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8],1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",8127,CCN1CCSC1/C=C/C2C(=O)N(C(=S)S2)CC(=O)O,100978987,C1C(=O)[N-]C(=S)S1.[Mn].[Zn],87575023,C1C(=O)N(C(=S)S1)CCCCCN,87575663,C1C(=O)N(C(=S)S1)N2C(=O)C=CC2=O,87576221,CC1(C(=O)N(C(=S)S1)C)N(C)C,87576461
NIBR_Screeningdeck_2019,rhodamine,"[#7&v3,#8,#16&v2]=,-[#6;X3]1-,:[#6]=,:[#6]-,:[#6]2=,:[#6]-,:[#6]3:[#6]:[#6]:[#6](-[#7&v3,#8,#16&v2]):[#6]:[#6]:3-,:[#7&v3,#8,#16&v2]-,:[#6]-,:2=,:[#6]-,:1",1,2,EXCLUDE,0,1,ASSAY_TOOL,"Compounds carrying a non-isotopic label, such as biotin or a fluorescent label",inhouse,no ref,15898,CCOC(=O)OC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)C4=CC=CC=C4C(=O)OC(=O)OCC,100976936,C1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,100977783,CC(C)[C@@H](C(=N[C@@H](CCCCN=C(C1=CC(=C(C=C1)C2=C3C=CC(=CC3=[O+]C4=C2C=CC(=C4)N(C)C)N(C)C)C(=O)O)O)C(=O)O)O)N=C(CN=C([C@H](CC(=O)O)N=C([C@H](C(C)C)N=C([C@H](CCC(=O)O)N=C([C@H](CC(=O)O)N=C(CN=C(C=NN=C(NN5C(=O)C6=CC(=S(=O)(O)O)C(=N)C7=CC(=CC(=C76)C5=O)S(=O)(=O)O)O)O)O)O)O)O)O)O,100979587,CCCCCCCC/C=C\CCCCCCCC(=O)NC1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)NC(=O)CCCCCCC/C=C\CCCCCCCC,100980157,CN1C2=CC(=NC(=O)CCCCCCC#C)C=CC2=CC3=C1C=C(C=C3)NC(=O)CCCCCCC#C,100980161
NIBR_Screeningdeck_2019,rhodanine,C(=C)1SC(=S)NC(=O)1,1,0,ANNOTATION,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",199036,CC(C)C[C@@H](C(=O)O)N1C(=O)C[C@H](C1=O)N2C(=O)/C(=C/C=C/C3=CC=CC=C3)/SC2=S,42228175,CCCCCCCCCCCCCCCCCCC1=CC2=C(C=C1)S/C(=C\C=C/3\C(=O)N(C(=S)S3)CC(=O)O)/N2,100920951,CCN1C(=O)/C(=C/C2=CC=C(O2)C3=CC=CC=C3C(=O)O)/SC1=S,87576034,COC(=O)C(CC1=CC=C(C=C1)OC2=CC=C(C=C2)/C=C/3\C(=O)NC(=S)S3)N.Cl,87587564,CCCCOC1=C2C=C(C=CC2=NC=C1C#N)/C=C/3\C(=O)NC(=S)S3,87588897
NIBR_Screeningdeck_2019,ring_triple_bond,"[C,c;R]#[C,c;R]",1,0,ANNOTATION,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,18383,CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC3CCCC4C3\5CCCC(/C5=C\C#N)(C#C/C=C\C#C4)O,100976140,C1CC2COC3(C24CCCC3(C#C/C=C\C#CC4C1)O)CC#N,100976142,CN(C)CCNC(=O)C[C@H]1COC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)O1)CC(=O)NCCN(C)C,100978247,C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\2[C@@H](C=C3/C2=C\C#C[C@@H]4[C@@](O4)(C#C3)C5COC(=O)O5)OC(=O)C6=C(C=CC7=C(C=C(C=C76)OC)C)O)O)O)O,100980403,CC1=CC(=C2C(=C1)C#CC(O2)(C)C)C,100981074
NIBR_Screeningdeck_2019,S_N_double_bond_acyclic,S=!@N,1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,33719,CC1=CC=C(C=C1)S(=O)(=O)N=S(CC23CCC(C2(C)C)CC3O)C4=CC=CC=C4,100978587,C(F)(F)(F)[Ge](C(F)(F)F)(C(F)(F)F)N=S=O,100981914,N(=S=O)[Ge](N=S=O)(N=S=O)N=S=O,100981915,C1(=C(C(=C(C(=C1F)F)[Ge](N=S=O)(N=S=O)N=S=O)F)F)F,100981916,C1(=C(C(=C(C(=C1F)F)[Ge](C2=C(C(=C(C(=C2F)F)F)F)F)(C3=C(C(=C(C(=C3F)F)F)F)F)N=S=O)F)F)F,100981918
NIBR_Screeningdeck_2019,S_S_single_bond,[#16]~[#16],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,125815,C[C@@]12CC[C@@H](C1(C)C)C3(C24SS4)CCCC3,100975742,C(#C[S+]=S)[S],100975864,CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CC3=CC=C(C=C3)F)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)C,100976096,C1=CC=C2C(=C1)S(=S)(=S)[N-]S2(=S)=S,100977337,CCOC(=O)/C(=C\1/C(=NSS1)Cl)/[N+](=O)[O-],100977690
NIBR_Screeningdeck_2019,saponin_derivatives,O1CCCCC1OC2CCC3CCCCC3C2,1,2,EXCLUDE,0,0,Glaxo,N.A.,inhouse,no ref,32365,CC(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)O,100978487,C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)CC(=O)O)C)C)O,100985042,C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C,100988286,C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)OCOC)O[C@H]7[C@@H]([C@@H]8[C@H](CO7)OC(O8)(C)C)O)OCOC,100993304,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)[C@@H]6CC(=O)OC6)O)CO)O)O)O)O,100999760
NIBR_Screeningdeck_2019,Si_N_bonds,[Si]~N ,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,43032,C[SiH2]N[SiH2]C,100977143,C[Si](C)(C)[N-][Si](C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.[Br-].[Sm+3],100978393,C.C.C.CC(C)(C)[Si](C)(C)N1C=C=C2[C]1N=CC=C2.[Sn],100978869,CCCCCN(C(C)C1=CC=CC=C1)[SiH2]C2=CC=CC=C2,100979417,CN(CC1=CC=CC=C1)[SiH](C2=CC=CC=C2)N(C)CC3=CC=CC=C3,100979418
NIBR_Screeningdeck_2019,SO3_groups,S(~O)(~O)~O,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,845198,COC1=CC(=NC(=N1)N(C2=C(C=CC(=N2)C(F)(F)F)C(=O)OC)C(=NS(=O)(=O)O)[O-])OC,100975562,C=C(C(=NC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=C(C3=C2)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)N=C(N)[O-])[O-])Br.[Na+].[Na+].[Na+],100975574,C=C(C(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=NNC3=CC=CC=C3S(=O)(=O)O)C2=O)S(=O)(=O)O)Br,100975577,CCCCCCCCC1=CC=C(C=C1)C(CS(=O)(=O)[O-])O.[Na+],100975589,CC(C)(C)C(CS(=O)(=O)[O-])O.[Na+],100975591
NIBR_Screeningdeck_2019,sp3_carbon_with_4_het_substit,[!#6;!Cl;!F;!#1]-[#6](-[!#6;!F;!C;!#1])(-[!#6;!F;!Cl;!#1])-[!#6;!F;!C;!#1],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,15745,C(N)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],100975684,CCOC(OCC)(OCC)O[SiH3],100978009,C[SiH](C)C([SiH3])([SiH](C)C)[SiH](C)C,100983778,C1=C(C(=C(C(=C1F)F)SC(SC2=C(C(=CC(=C2F)F)F)F)(Cl)Cl)F)F,100985724,C1(=C(C(=C(C(=C1F)F)SC(SC2=C(C(=C(C(=C2F)F)F)F)F)(SC3=C(C(=C(C(=C3F)F)F)F)F)Cl)F)F)F,100985726
NIBR_Screeningdeck_2019,sphingosine,"C~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH2,CH&X3,CX2,$([CH]-[OH])]~!@[CH](-O)-[CH](-[N!$(N~[O,N,S])])-[CH2]-[OH]",1,2,EXCLUDE,0,1,LIPID,Lipids and close analogues,inhouse,no ref,3956,CCCCCCCCCCCCC/C=C/CC/C=C/[C@@H]([C@@H](CO)N)O,100977198,CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O,100988171,CCCCCCCCCCCCC/C=C/[C@H](C(CO)NC(=O)CCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C)O,6474406,[H][C@]([2H])([C@H]([C@H](CO)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])O)[C@]([H])([2H])C([2H])([2H])CCCCCCCCCCCC,11081198,CCCCCCCCCCCCCC=CC(C(CO)NC(=O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)O)O)O)O)O,5176480
NIBR_Screeningdeck_2019,ss_double_bond,S=S,1,2,EXCLUDE,0,0,Inpharmatica,filter groups that are generally undesirable during drug design,literature,Inpharmatica Inc. http://www.inpharmatica.co.uk/,7334,C(#C[S+]=S)[S],100975864,C1=CC=C2C(=C1)S(=S)(=S)[N-]S2(=S)=S,100977337,CC[N+](CC)(CC)CCOS(=O)(=S)C,100985934,CC(CN)C(S(=O)(=S)[O-])S(=O)(=S)[O-].[Na+].[Na+],100994624,CCC(=O)S[S-](=S)=S,129259164
NIBR_Screeningdeck_2019,staurosporine,"O=[#6]1-,:[#7]-,:[#6]-,:c2c1c3c4ccccc4nc3c5nc6ccccc6c52",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,3801,C[C@@]12[C@H]([C@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N)OC,100975857,C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)N2CC3=C4C5=CC=CC=C5N(C4=C6C(=C3C2=O)C7=CC=CC=C7N6)COCC8=CC=CC=C8)O)OC(=O)C)OC(=O)C,100976781,C1=CC=C2C(=C1)C3=C4C(=C5C6=C(C=C(C=C6)O)NC5=C3N2[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)N(C4=O)NC(CO)CO,100996637,CC1=CN(C=N1)S(=O)(=O)N2CCN3C4=C(C=CC=C4C2)C5=C6C(=C7C8=CC=CC=C8NC7=C53)C(=O)NC6=O,44393013,C1=C2C(=CC(=C1F)F)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=CC(=C(C=C6N4C7C(C(C(C(O7)CN)(F)F)O)O)F)F,44399667
NIBR_Screeningdeck_2019,steroid,"[O;!$(O=C1C=C2CCCCC2CC1)]=C1C=C2C=,-CC3C4CCCC4CCC3-,=C2CC1",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,9685,C[C@@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(CCCO)O)C5=CC=C(C=C5)N(C)C.C[C@@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(CCCO)O)C5=CC=C(C=C5)N(C)C,129250634,CC(C1=CCC(C=C1)(C)C2CC3(C(CCC3O)C4C2=C5CCC(=O)C=C5CC4)C)O,129270824,C1C[C@H]2[C@@H](CCC2=O)[C@H]3[C@H]1[C@H]4CCC(=O)C=C4C=C3,100923407,CC(=O)SC1C[C@]23COC(=O)[C@]45CCC2[C@H]([C@@H]4CC[C@]5(CCC(=O)O)O)C(=CC3=CC1=O)SC(=O)C,87588010,CC[C@]1\2CC[C@H]3[C@H]([C@@H]1CC/C2=C/C)C=CC4=CC(=O)CC[C@]34C,87597041
NIBR_Screeningdeck_2019,steroid_a_arom,"c12ccccc1C=,-C-,=C-,=3-,=C-,=2-,=C-,=C-,=C4-,=C-,=C-,=C-,=C-,=4-,=3",1,2,EXCLUDE,0,1,STEROID,Steroids and close analogues,inhouse,no ref,38765,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C3C=CC(=C4)[O-].[K+],100976081,C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)N)OCCCSC5CC(=O)N(C5=O)CCCCCC(=O)NNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7,100977290,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@@H]([C@@]3([C@@H]2[C@@H]4CCC5=C([C@H]4CC3)C=CC(=C5)OCCCC(=O)O)C)O)CO)O)O,100977313,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC24OCC(CO4)(C)C)C(=CC5=C3C=CC(=C5)OC)CCCCCC(=O)N(CC6=CC=CC=C6)CC7=CC=CC=C7,100977999,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C5C[N+]6=CN(CC7=NC(=CC=C7)CN8C=C[N+](=C8)CC9=C1CC[C@@H]2[C@@H](C1=CC(=C9O)C[N+]1=CN(CC7=CC=CC(=N7)CN7C=C[N+](=C7)CC(=C5O)C=C34)C=C1)CC[C@]1([C@H]2CC[C@]1(C#C)O)C)C=C6,100980831
NIBR_Screeningdeck_2019,steroid_non_arom,"C12-,=C-,=C-,=C-,=C-,=C-,=1-,=C=,-C-,=C3-,=C-,=2-,=C-,=C-,=C4-,=C-,=C-,=C-,=C-,=4-,=3",1,2,EXCLUDE,0,1,STEROID,Steroids and close analogues,inhouse,no ref,418715,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H]4[C@@]5([C@@]3(CCC[C@@H]5O)CO4)Br,100975869,CC([C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(=C)C)O,100975967,CC(=CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)OS(=O)(=O)[O-])C)C)C.[Na+].[Na+],100975987,C[C@H]1[C@H]2CC[C@]3([C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)O[C@H]1CCC(C)C,100976068,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)/C=N\OCC(=O)O)C)O,100976629
NIBR_Screeningdeck_2019,stilbene_analogs,acC=&!@Cca,1,0,ANNOTATION,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",488938,CCCCC(COC1=C(C=C2C3=NC4=NC(=NC5=NC(=NC6=C7C(=C(N6)NC(=N3)C2=C1)C=C(C=C7)/C=C/C8=CC=C(C=C8)/C=C/C9=CC1=C2NC3=NC(=NC6=NC(=NC7=NC(=NC(=C1C=C9)N2)C1=CC(=C(C=C71)OCC(CCCC)CC)OCC(CCCC)CC)C1=CC(=C(C=C61)OCC(CCCC)CC)OCC(CCCC)CC)C1=CC(=C(C=C31)OCC(CCCC)CC)OCC(CCCC)CC)C1=CC(=C(C=C51)OCC(CCCC)CC)OCC(CCCC)CC)C1=CC(=C(C=C41)OCC(CCCC)CC)OCC(CCCC)CC)OCC(CCCC)CC)CC,100975424,CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)/C=C/C4=C(C=CC(=C4)C(=O)OC)Br,100975953,CCN(C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)C=O)CC3=CC=CC=C3CN(C4=CC=C(C=C4)/C=C/C5=CC=C(C=C5)C=O)CC,100976112,C1CCN(C1)C2=CC=C(S2)/C=C/C3=CC=C(S3)C(=C(C#N)C#N)C#N,100976129,CCN(CC)C1=CC=C(C=C1)/C=C/C2=CC=C(S2)C(=C(C#N)C#N)C3=CC=C(C=C3)N(CC)CC,100976132
NIBR_Screeningdeck_2019,sulfanamine,"[S;D3](-N)(-[c,C])(-[c,C])",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",461,CN1C=CN=C1S(=O)(=O)N[S+](CC2=CC=CC=C2)C3=CC=CC=C3,100978609,CC1=CC=C(C=C1)S(=O)(=O)N[S+](C2=CC=CC=C2)C3=CC=CC=C3C4=N[C@H](CO4)C(C)C,100983573,C1CCC(CC1)CN[S+]2C3=CC=CC=C3SC4=CC=CC=C42.[O-]Cl(=O)(=O)=O,71400123,CC1=CC=C(C=C1)[S+](C[C@H](/C=C/C2=CC=CC=C2)O)/N=C(\[O-])/OCC3=CC=CC=C3,44195288,C=CC[S+](CC=C)N.[F-],88787961
NIBR_Screeningdeck_2019,sulfanetriol,S(O)(O)(O),1,2,EXCLUDE,0,0,Schneider,"derived from the ZINC filter set,flag unwanted chemical substructures for library design",literature,"Reutlinger, M., Rodrigues, T., Schneider, P., & Schneider, G. (2014). Multi‐objective molecular de novo design by adaptive fragment prioritization. Angewandte Chemie International Edition, 53(16), 4244-4248.",3456,C1=CC=C(C=C1)N2C3=CC=CC=C3NC4=C2C=C(C5=CC=CC=C54)NC6=C(C=C(C=C6)S(O)(O)O)S(=O)(=O)O,100913497,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)NCCCN1[C@@H]([C@H]([C@@H]([C@H](C1)O)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)OS([O-])(O)O)O)CO)O)CO)COC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+],23713902,COS(CCCOCC(CNC1=CC=CC=N1)O)(OC)OC,123755793,C1C2CC3CC1CC(C2)(C3)OC(=O)CC(F)(F)S(O)(O)O,123761488,CS(O)(O)OC1CC(C1)NC(=O)C2=C3C=CC=CN3N=C2,123770957
NIBR_Screeningdeck_2019,sulfonic_acid_nitril,[#8;X1]~[#16]-[#6]#[#7],1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,247,[Li+].C(#N)S(=O)(=O)[O-],23707084,CC1=CC=CC=C1.C(#N)S(=O)(=O)C#N,87626593,C(#N)S(=O)(=O)NS(=O)(=O)C#N,87729102,C[C@@](C1=CC(=CS1)Br)(C(C(=O)/C(=C/N(C)C)/C#N)(F)F)N[S@](=O)C#N,130365808,CC1(C2CCC3(C(=CC(=O)C4(C3(CCC5(C4CC(CC5)(C)NS(=O)(=O)C#N)C)C)O)C2(C=C(C1=O)C#N)C)C)C,90003470
NIBR_Screeningdeck_2019,sulfonyl_anhydride,"[$(C(=O)),$(S(=O)(=O))][O,S](S(=O)(=O))",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",7816,C1=CC=C2C(=C1)C3=CC=CC=C3N2CC(=O)OS(=O)(=O)C4=CC(=CC=C4)S(=O)(=O)OC(=O)CN5C6=CC=CC=C6C7=CC=CC=C75,100985999,CC(C)(C)OC(=O)N1CC(C1)C(=O)OS(=O)(=O)C(F)(F)F,129265165,C=CCC(=C)C(=O)OS(=O)(=O)CC=C,87577716,CCCCCCCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)CCN,100913049,CC1=C(C(=CC=C1)S(=O)(=O)OS(=O)(=O)C)C,87575366
NIBR_Screeningdeck_2019,sulfonyl_count_2,O=S=O,2,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,577912,C=C(C(=NC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=C(C3=C2)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)N=C(N)[O-])[O-])Br.[Na+].[Na+].[Na+],100975574,C=C(C(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=NNC3=CC=CC=C3S(=O)(=O)O)C2=O)S(=O)(=O)O)Br,100975577,CC1=CC(=C(C(=C1S(=O)(=O)C(C)C=C)C)S(=O)(=O)C(C)C=C)C,100975603,CC1=CC(=C(C(=C1S(=O)(=O)CC2=CSC=C2)C)S(=O)(=O)CC3=CSC=C3)C,100975605,CC1=CC=C(C=C1)S(=O)(=O)CC2=CC(=CC=C2)CS(=O)(=O)C3=CC=C(C=C3)C,100975608
NIBR_Screeningdeck_2019,sulfonyl_cyanides,S(=O)(=O)C#N,1,2,EXCLUDE,0,0,Glaxo,N.A.,inhouse,no ref,182,[Li+].C(#N)S(=O)(=O)[O-],23707084,CC1=CC=CC=C1.C(#N)S(=O)(=O)C#N,87626593,C(#N)S(=O)(=O)NS(=O)(=O)C#N,87729102,CC1(C2CCC3(C(=CC(=O)C4(C3(CCC5(C4CC(CC5)(C)NS(=O)(=O)C#N)C)C)O)C2(C=C(C1=O)C#N)C)C)C,90003470,C1=CC=C(C(=C1)CS(=O)(=O)C#N)[N+](=O)[O-],88184399
NIBR_Screeningdeck_2019,sulfonyl_fluoride,F-S(=O)(=O)-[#6],1,0,ANNOTATION,1,0,Inhouse,N.A.,inhouse,no ref,8194,C1=C[N+](=CC=C1S(=O)(=O)F)F,100982143,C1=C(SC(=C1Cl)Cl)S(=O)(=O)F,100912268,COC(=O)C1=C(C=CS1)S(=O)(=O)F,100912269,C1=CC(=C(C=C1C(F)(F)F)S(=O)(=O)F)Br,100912270,C1=CC=C(C=C1)OC2=CC=C(C3=NON=C23)S(=O)(=O)F,100919601
NIBR_Screeningdeck_2019,sulfur_nitrogen_singleBond,[SX2H0][N],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,90913,C(CS)CSN=O,100977175,CCOC(=O)/C(=C\1/C(=NSS1)Cl)/[N+](=O)[O-],100977690,C1C(=O)/C(=C\2/C(=NSS2)Cl)/C(=O)O1,100977693,CC1(CN(C2=C(O1)C=C3C(=C2)[N-]S[N]3)C4=CC=CC=[N+]4[O-])C,100978228,C[C@@]12CC[C@@H](C1(C)C)[C@H]([C@H]2OC)SN=CC3=CC=CC=C3,100979332
NIBR_Screeningdeck_2019,terminal_vinyl,"[CH2]=[CH][N,O,P,S;R0]",1,0,ANNOTATION,0,0,Inpharmatica,filter groups that are generally undesirable during drug design,literature,Inpharmatica Inc. http://www.inpharmatica.co.uk/,49806,C=COC1=C2C=CC=CC2=NC3=CC=CC=C31,100975634,C=COCCOC1=C(C=C(C=C1)C=O)[N+](=O)[O-],100978135,CC(C)[S+](C=C)C(C)C,100978974,CC1=CC=C(C=C1)CCC(=O)OC=C,100981002,C=COC(=O)CCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O,100981366
NIBR_Screeningdeck_2019,tert_butyl_count_3,C([CH3])([CH3])[CH3],3,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,102867,CC(C)(C)C1=CC(=C2C(=C1)S(=O)(=O)C3=CC(=CC(=C3OP(O2)(Cl)(Cl)Cl)C(C)(C)C)C(C)(C)C)C(C)(C)C,100975428,CC(C)(C)C1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=C(C=C3)NC(=O)C4=CC(=CC(=C4)C(C)(C)C)C(C)(C)C)C(C)(C)C,100976258,CC(C)(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)C(C)(C)C)(C3=CC=C(C=C3)C(C)(C)C)C4=CC=C(C=C4)NC(=O)C5=CC(=CC=C5)S(=O)(=O)NC6=CC=C(C=C6)C(C7=CC=C(C=C7)C(C)(C)C)(C8=CC=C(C=C8)C(C)(C)C)C9=CC=C(C=C9)C(C)(C)C,100976262,CC(C)(C)C(=O)OCC1(C=CC(=O)C=C1)C[C@H](/C=C/CCCCOC(C)(C)C)NC(=O)OC(C)(C)C,100976626,CC(C)(C)C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)NC(=O)C[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(=O)C3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OCC1=CC=CC=C1,100976747
NIBR_Screeningdeck_2019,tertiary_halide_sulfate,"[C;X4](-[R0;Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))])(-[c,C])(-[c,C])(-[c,C])",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",103681,CCOC(=O)C(C(=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC)C(C(=O)C)(C(=O)NC)Cl,100975523,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H]4[C@@]5([C@@]3(CCC[C@@H]5O)CO4)Br,100975869,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)OS(=O)(=O)F)C(C(F)(F)F)(C(F)(F)F)F,100975882,C1(=C([C@]2(C(=C([C@]2(C1=O)Cl)Cl)Cl)Cl)Cl)Cl,100976188,CCCC[C@](C)(C#N)OS(=O)(=O)C,100977714
NIBR_Screeningdeck_2019,tetraazinane,C1NNC=NN1,1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,997,CNC1=C(N=CC=C1)C2=NN/C(=C\3/C=CC(=O)C=N3)/NN2,129251690,C1=CC=C(C=C1)C2NN(C(=NN2C3=CC=C(C=C3)Br)C4=CC=CC=C4)C5=CC=CC=C5,71409804,CC(=O)C1=NN(C(NN1C)C2=CC(=CC=C2)Br)C3=CC=C(C=C3)Cl,4084853,C1NN(C=NN1C2=CC=CC=C2)C3=CC=CC=C3,4097824,C1CCC2(C1)NN=C3N(N2)C(=O)CS3,12830619
NIBR_Screeningdeck_2019,thiadiazolones,"[#8]=[#6]1-,:[#7&v3]-,:[#16&v2]-,:[#6]=,:[#7&v3]1",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,1175,CNC(=O)C1=CC(=CC=C1)CN2C(=O)N=C(S2)[As]C3=CC=C(C=C3)Cl,87577578,CC(C)N(C(C)C)C(=S)/N=C\1/N(C(=O)N(S1)C)C,12323439,CC1=C(C=C(C=C1)CN2C(=O)N=C(S2)NC3=CC=C(C=C3)C=NC)F,123762291,CC1=CC(=CC2C1C2)CN3C(=O)N(SC3=O)C4CC(=CC=C4)Cl,123767137,CC1C(C=C(C=C1C(=O)NC2=NC(=O)N(S2)CC3=CC=C(C=C3)F)F)F,124018666
NIBR_Screeningdeck_2019,thiatetrazolidine,"[$(Sc1nnn[nH,n-]1),$(Sc1nn[nH,n-]n1)]",1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,2494,C[C@@]1([C@@H](N2[C@H](S1(=O)=O)/C(=C/C(=O)[O-])/C2=O)C(=O)[O-])COC(=O)CSC3=NNN=N3.[Na+].[Na+],100983773,C1(=NNN=N1)SSS,129262286,C1CCC(CC1)(CNC(=O)C2=CC=CC3=NC(=CN32)CSC4=NNN=N4)C5=CC=C(C=C5)Cl,89041846,CC(C1C(C(=O)N1S(=O)(=O)[O-])NC(=O)/C(=N/OC)/C2=CSC(=N2)N)SC3=NNN=N3.[Na+],23705518,CC1(O[C@H](C[C@H](O1)C(C2=CC=CC=C2)S(=O)(=O)C3=NNN=N3)CC(=O)O)C,87925866
NIBR_Screeningdeck_2019,thiazolidine_2_4_dione_5_met,"[#6]=[#6]1~[#6;X3](~!@[#7&v3,#8,#16&v2;$(A=[#6]),$(A-[#6]=[#7])])~[#7]~[#6;X3](~[#7&v3,#8,#16&v2;$(*=,:[#6]),$(*-,:[#6]=[#7])])~[#16&v2]1",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,688054,C1CC(N(C1)C2=NC3=CC=CC=C3C=C2)COC4=CC=C(C=C4)/C=C\5/C(=O)NC(=O)S5,100980073,C1=CC(=CC=C1CN2C(=S)/C(=C/C3=CC=C(C=C3)Cl)/SC2=O)Cl,100990786,C1C[C@H](CC(C1)C2=C(C=CC(=C2)C3=CC=CC=C3)/C=C\4/C(=O)NC(=O)S4)N,129265030,CCN1C(=O)/C(=C/C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])/SC1=O,129270736,C1C2CC3CC1CC(C2)C3C(=O)NCCN4C(=O)/C(=C\C5=CC=C(C=C5)F)/SC4=O,133727247
NIBR_Screeningdeck_2019,thiazolidinediones,"[O;$(O=C-[NH]),$(O=C-N=C),$([OH]-C=N)]~[C;X3]1~[N]~[C;X3](~[O;$(O=C-[NH]),$(O=C-N=C),$([OH]-C=N)])-S-[CH]1-[#6]",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,8823,CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=C(C=CC=N3)O,100995317,C1=CC=C(C=C1)CCC2=C(NC3=C2C=C(C=C3)C4C(=O)NC(=O)S4)C5=CC=CC=C5,100996718,CC1=C(C(=C2CCC(OC2=C1C)(C)COC3=CC=CC=C3CC4C(=O)NC(=O)S4)C)O,87577873,C1CN(CCC1C2=CC=C(C=C2)N)C(=O)CC3C(=O)NC(=O)S3,87578577,CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=NC=C(C=C3)OC(=O)C[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]4[C@H]([C@H](CS4)N)N)NC(=O)C5=CC=C(C=C5)C6(NN6)C(F)(F)F,89032632
NIBR_Screeningdeck_2019,thiazolidines,[S;X2]1[C;X4;R1]N[C;R1][C;R1]1,1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,172776,CCN1CCSC1/C=C/C2C(=O)N(C(=S)S2)CC(=O)O,100978987,C1CSC(N1)[C@@H]([C@H]([C@@H]([C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3)O)OCC4=CC=CC=C4)O,100979524,C1CSC(N1)[C@@H]([C@@H]([C@H]2[C@@H](COC(O2)C3=CC=CC=C3)O)O)O,100979525,CC1(O[C@@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)C2NCCS2)C,100979526,CCCCCC1=CC=CC(=O)C1=C2N[C@@H](CS2)[C@@]3(N([C@@H](CS3)C(=O)OC)C)C,100980460
NIBR_Screeningdeck_2019,thio_ketone,[#6]-[#6](=[#16])-[#6],1,0,ANNOTATION,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",32572,CC(=S)CCCC[Si](C)(C)C,100977889,CC1(C(=S)C(C12C(S2)(Cl)Cl)(C)C)C,100978249,C/C(=C/C(=S)C1=CC=CC=C1)/NC2=CC=CC=C2,100978829,COC1=CC=C(C=C1)N/C(=C/C(=S)C(F)(F)F)/C2=CC=C(C=C2)Cl,100978834,CC1=CC=C(C=C1)/C=C/C(=S)C2=CC=C(C=C2)C,100984583
NIBR_Screeningdeck_2019,thiobenzothiazole_2,c12ccccc1(SC(=S)N2),1,2,EXCLUDE,0,0,Brenk,"Unwanted functionalities like potentially mutagenic groups, unfavourable pharmacokinetic properties, reactive groups, or compounds which are likely to interfere with typical HTS assays",literature,"Brenk, R.; Schipani, A.; James, D.; Krasowski, A.; Gilbert, I. H.; Frearson, J.; Wyatt, P. G. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem 2008, 3, 435– 444, DOI: 10.1002/cmdc.200700139",22,C1CCC(CC1)S2(C3=CC=CC=C3NC2=S)SN,54563059,CCOC1=CC2=C(C=C1)NC(=S)S2(=S)=S,54161409,CCC[C@](C(=O)OCNCC1=CC=CC(=C1)CC)(N)[N+]2(C3=CC=CC=C3SC2=S)C4=CC(=CC(=C4)F)F,90891051,C1C=NC(CO1)C2=C3C(=CC=C2)S(=S)C(=S)N3,57177337,C1=CC=C2C(=C1)[NH2+]C(=[SH+])S2.C1=CC=C2C(=C1)[NH2+]C(=[SH+])S2.[S-2].[S-2].[Fe+3].[Fe+3],3327615
NIBR_Screeningdeck_2019,thiobenzothiazole_1,c12ccccc1(SC(S)=N2),1,2,EXCLUDE,0,0,Brenk,"Unwanted functionalities like potentially mutagenic groups, unfavourable pharmacokinetic properties, reactive groups, or compounds which are likely to interfere with typical HTS assays",literature,"Brenk, R.; Schipani, A.; James, D.; Krasowski, A.; Gilbert, I. H.; Frearson, J.; Wyatt, P. G. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem 2008, 3, 435– 444, DOI: 10.1002/cmdc.200700139",20,C=S1C2=CC=CC=C2N=C1S(=C)N=O,87347616,C1CCC(CC1)NS(=O)(=O)C2=NC3=CC=CC=C3S2=S,54088828,C1COCCN1SSC2=NC3=CC=CC=C3S2(=S)=S,19029859,CSC1=NC2=C(C=CC=C2S1=CC3=CC=CC=C3)C(=O)NN,129845274,CS(=O)(=O)C1=NC2=CC=CC=C2[S]1N/N=C\3/C(=CC4=C(C3=O)C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],11970754
NIBR_Screeningdeck_2019,thiocarbamate,"S!@C(=!@[O,S])!@[#7]",1,2,EXCLUDE,0,0,Inpharmatica,filter groups that are generally undesirable during drug design,literature,Inpharmatica Inc. http://www.inpharmatica.co.uk/,57652,CCOC(CSC(=S)N1CCC2(CC1)OCCO2)OCC,100982528,CN(C)C(=O)SCC(=O)O,100984809,C1CCN(CC1)C(=O)SCC(=O)O,100984810,CCN(CC)C(=S)SCC1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O,100985282,CC(/C(=N\NC(=S)SC)/C)NC(=O)C,100986439
NIBR_Screeningdeck_2019,thiocarbamate_5_ring,"[#7,#16&v2;$([#7,#16]=[#6]1-[#7]-[#6]-[#7,#6]-[#16]-1),$([#7,#16;H1,H2]-[#6]1=[#7]-[#6]-[#7,#6]-[#16]-1)]=,-[#6]1=,-[#7]-[#6&X4]-[#7,#6&X4]-[#16&v2]-1",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,77992,CC1=CC=C(C=C1)S(=O)(=O)N=C2N([C@H]([C@@H](S2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5,100992571,C1[C@H](C(=C[C@H](C1NCCCCNCCNCCO)Cl)S(=O)(=O)NC2=NCNS2)F,129264605,CC(CNC1=NCC(S1)C2=CC=CC=C2)N3CCCC3,81533206,CC1=NC=C(C=C1)NC2=NC(CS2)CC3=CC=CC=C3,81546300,C1CSC(=N1)NC(=O)CN2C=C(C=CC2=O)C(F)(F)F,133731617
NIBR_Screeningdeck_2019,thiocarbonate,"SC(=O)[O,S]",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",10583,C1=C[CH]N2C(=C1)OC(=O)S2,100982011,C1(=C(C(=C(C(=C1F)F)SC(=O)SC2=C(C(=C(C(=C2F)F)F)F)F)F)F)F,100985732,CC1(OC[C@@H]([C@H](O1)CCO[Si](C)(C)C(C)(C)C)OCSC(=O)S)C,100987340,CCOC(=O)[C@H]([C@H](C)C(=O)OC)SC(=O)OC,100996240,CN(C)CCCOC(=O)SC,129253915
NIBR_Screeningdeck_2019,thiocyanate,[#16]-[#6]#[#7],1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,18669,CCC[C@@H](C#N)SC#N,100977710,C1CCC(CC1)[C@@H](C#N)SC#N,100977713,C[C@](CSC#N)(C(=O)OC)NCC1=CC=C(C=C1)OC,100979820,CC1=CC(=CC=C1)C(C(C(=O)C2=CC=CC=C2)SC#N)NC3=CC=CC=C3C(=O)O,100992547,CC1(O[C@H]2[C@H](OC3[C@@H]([C@H]2O1)OC(O3)(C)C)/C=C/CSC#N)C,100999191
NIBR_Screeningdeck_2019,thioester_acyclic,"[#6;R0;$([#6](=[#8])-[#16;v2]),$([#6](=[#16;v2])-[#8,#16;v2])]",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,195381,CC1=C(C(=C(C(=C1CC[C@@H](C)O)OC)C)OC)C(=O)SC,100976783,C[C@H](C[C@H]1CC[C@H](O1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O)O,100977022,C[C@@H](CC(=O)SC(C)(C)C)C(C(=O)OC)C(=O)OC,100977503,CC(C)C[C@@H](C#N)SC(=O)C,100977706,CC(=O)S[C@H](C#N)C1CCCCC1,100977707
NIBR_Screeningdeck_2019,thioester_thiolactone,"[S;X2;H0]C=[O,N]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,962634,C1CC(SC(=O)C1)C(=O)OC(=O)C(F)(F)F,100976740,CC1=C(C(=C(C(=C1CC[C@@H](C)O)OC)C)OC)C(=O)SC,100976783,C[C@H](C[C@H]1CC[C@H](O1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O)O,100977022,C[C@@H](CC(=O)SC(C)(C)C)C(C(=O)OC)C(=O)OC,100977503,C1CCC(CC1)[C@H]2CNC(=O)S2,100977730
NIBR_Screeningdeck_2019,thioether_count_2,[#6]-[S;X2]-[#6],2,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,450045,CC1(C([N+](=C(N1[O-])C2=CC=C(C=C2)C3=CSC(=C4SC5=C(S4)SCCS5)S3)[O-])(C)C)C,100976070,CCCCCOC1=C(SC(=C1OCCCCC)C=C2SC(=C(S2)SC)SC)C=C3SC(=C(S3)SC)SC,100976302,C1=CC=C(C=C1)SC(C2=NC=CN2)SC3=CC=CC=C3,100976438,COC1=C(C=C(C=C1)C(=O)C=C(SC)SC)[N+](=O)[O-],100976511,CC1(CC(S1)CSC)CSC,100976772
NIBR_Screeningdeck_2019,thiol_count_2,"[#16;H1;X2;!$([#16]-[#6](-,:[#7,#8,#16])=,:[#7])]",2,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,46817,CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CS)CS)CC2=CC=CC=C2,100975529,CCO[P-](OCC)(S)S,100975697,C(=C(S)[S])=[SH+],100975865,C1=CC=C(C(=C1)NC(=O)C2=CC=C(S2)C(=O)NC3=CC=CC=C3S)S,100977513,C[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CN=CN3)CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N,100978099
NIBR_Screeningdeck_2019,thiomorpholinedione,N1C(=O)CSCC1=O,1,0,ANNOTATION,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,1635,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)N2C(=O)CSCC2=O)OC(=O)C)OC(=O)C,100999996,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OCC3=CC=CC=C3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)COCC8=CC=CC=C8)COCC9=CC=CC=C9)O)N1C(=O)CSCC1=O)OC(=O)C)OC(=O)C,100999999,CCCCCCN1C(=O)C(=NO)SC(=NO)C1=O,123767826,CC1C(=O)N(C(=O)CS1)CC(=O)NC2=CC=C(C=C2)OC(F)(F)F,4079530,CC(C)(CCN)N1C(=O)CSCC1=O,130899063
NIBR_Screeningdeck_2019,thionoester,COC(=S)C,1,2,EXCLUDE,0,0,MLSMR,"chemically reactive functional groups that would interfere with HTS, as well as compounds likely to be promiscuous aggregators",literature,"Laggner, C., Shayo, Y., Hendarto, C., Johnson, C. R., & Loomis, C. R. Large scale storage stability analysis of molecules in the NCATS SMR (formerly MLSMR)",6599,C[C@]12CCCC(C1CC[C@@]3(C2CC(=S)O3)C)(C)C,100986790,CCOC(=S)CC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)C,100999829,CCCCCC/C=C\COC(=O)CCCCCCCC(COC(=S)CC(CC(CN(C)C)(C)C)(C)C)CCCCCCCC(=O)OC/C=C\CCCCCC,129253918,C=CCC(=C)C(=O)OC(=S(=O)=O)C=C,87577715,C1=CC(=CC=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=S)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O,100916163
NIBR_Screeningdeck_2019,thioperoxide,A-[S;X2]-O,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,34381,CC(C#CC#CC(C)OSC(Cl)(Cl)Cl)OSC(Cl)(Cl)Cl,100979256,CC(C#CC#CC(C)(C1=CC=CC=C1)OSC(Cl)(Cl)Cl)(C2=CC=CC=C2)OSC(Cl)(Cl)Cl,100979260,CC(=C=C(C#CC(C)(C)OSC(Cl)(Cl)Cl)S(=O)C(Cl)(Cl)Cl)C,100979262,CO/C(=C\C1=CC=CC=C1)/SOOC2=CC=CC=C2,100984367,C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CSOC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2,100985477
NIBR_Screeningdeck_2019,thiophene_hydroxy,s1ccc(c1)-[#8]-[#1],1,2,EXCLUDE,0,0,PAINS_B,"pan-assay interference compounds, identify promiscuious binders in alpha screen assays",literature,"Baell, J. B., & Holloway, G. A. (2010). New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. Journal of medicinal chemistry, 53(7), 2719-2740.",12771,C1=C2C(=CN=C1Cl)N=CN2C3=CC(=C(S3)C(=O)O)O,87597214,CCCCC(=O)OC(=O)C1=CC(=CS1)O,87599491,CC(C)C1=COC(=C1)[C@@H](C(=C)C)NC2=NS(=O)N=C2NC3=CSC(=C3O)S(=O)(=O)N4CCCC4,89040894,CCC1=CSC(=C1O)C(=O)OC,89040936,CC1=C(SC2=C1C(=O)C3=CC(=C(C=C3N2C4CC4)N5CCNCC5)F)C(=O)N.CC1=C(SC2=C1C(=O)C3=CC(=C(C=C3N2C4CC4)N5CCC(C5)N)F)C(=O)N.CC1=C(C2=C(S1)N(C3=CC(=C(C=C3C2=O)F)F)C4CC4)O.C1CC1N2C3=C(C(=C(C=C3C(=O)C4=C2SC(=C4O)C(=O)N)F)F)F,123754264
NIBR_Screeningdeck_2019,thiophene_simple,"s1[c;H1,$(c-[F,Cl,Br,I]),$(c-[#7](~[#8&X1])~[#8&X1])][c;H1,$(c-[F,Cl,Br,I]),$(c-[#7](~[#8&X1])~[#8&X1])]c[c;H1,$(c[cH]),$(c-[F,Cl,Br,I]),$(cc-[F,Cl,Br,I]),$(c-[#7](~[#8&X1])~[#8&X1]),$(cc-[#7](~[#8&X1])~[#8&X1])]1",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,2564855,C[C@H]1CC[C@H]2C([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CSC=C8)O)C)O)O)O)(C)O,100975497,CC(=C(C)N=O)NOCC1=CSC=C1,100975604,CC1=CC(=C(C(=C1S(=O)(=O)CC2=CSC=C2)C)S(=O)(=O)CC3=CSC=C3)C,100975605,CCOC(=C(C(C1=CC=CS1)O)[N+]#N)[O-],100976235,CCCCCCCCCCCCOC1=CC=C(C=C1)C#CC2=CC(=C(C=C2C3=CC=C(S3)C4=CC=CS4)C5=CC=C(S5)C6=CC=CS6)C#CC7=CC=C(C=C7)OCCCCCCCCCCCC,100976272
NIBR_Screeningdeck_2019,thiophosphothionate,"P(=S)(-[S;H1,H0$(S(P)C)])(-[O;H1,H0$(O(P)C)])(-N(C)C)",1,2,EXCLUDE,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,172,C1CC2=CC=CC=C2[C@H]1N=C3N(CCO3)P(=S)(O)S,87596244,CN1C(CCOP1(=S)SC)C#C,88889968,CCOP(=S)(N1CCOCC1)S,4073937,CCCCSP(=S)(N(C=NSC1=CC=CC=C1)C(C)C)OCC,88791417,CCC(C)SP(=S)(N1CCOC1=O)OCC,13649647
NIBR_Screeningdeck_2019,thiosulfoxide,"[C,c][S;X3](~O)-S",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",1427,CC1(CC(C2(SC1S(=O)S2)C3=CC=CC=C3)(C)C)C,100980871,C1[C@H]([C@H](S(=O)S1)CO)O,100984150,CCCCC(C)CCS(=O)S(=O)CCCC(C)CCC,87582626,CC1C2=NC(=CS2)C=C/C=C/C(=O)C(/C=C(/CCC3(CC(=O)N1)C(C(=O)SS3=O)(C)O)\C)O,134689771,C1C(CS(=O)S1)O,12302099
NIBR_Screeningdeck_2019,thiourea_thioester_cyclic,"[#16&v2]~[#6&X3&R1;!$([#6]1(-A):[a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])]1);!$([#6]1(-A):[a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])]1)](~[#7&v3])~@[#7&v3,#6]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,1585916,C1CCC2=C(C1)C=CC(=C2)OCC3=NNC(=S)N3/N=C\C4=CC=C(C=C4)[N+](=O)[O-],100975414,COC1=CC=C(C=C1)CN2CC(C(C2=S)C(=O)OC)C=C,100975932,CN(CCCNN1CNC(=S)NC1=S)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+],100977250,C1(=C2C(=NSS2)Cl)C(=O)NC(=S)NC1=O,100977696,C1(=O)C(=NNC(=S)N1)Br,100977951
NIBR_Screeningdeck_2019,thiuram_disulfide_dithiocarbamate,"[#16&v2]~[#6&X3;!$([#6]1(-A):[a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])]1);!$([#6]1(-A):[a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])][a;!$(a=*);!$(nc-[#8,#16&v2;H1]);!$(nc=[#8,#16&v2])]1)](~[#7&v3])~[#16&v2]",1,0,ANNOTATION,0,0,Inhouse,N.A.,inhouse,no ref,292517,CCN1CCSC1/C=C/C2C(=O)N(C(=S)S2)CC(=O)O,100978987,CCOC(CSC(=S)N1CCC2(CC1)OCCO2)OCC,100982528,CCN(CC)C(=S)SCC1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O,100985282,CC(/C(=N\NC(=S)SC)/C)NC(=O)C,100986439,CC1=C(SC(=S)N1C2=CC=CC=C2N3C(=C(SC3=S)C(=C4SC(=C(S4)C)C)C(=C5SC(=C(S5)C)C)C6=C(N(C(=S)S6)C7=CC=CC=C7N8C(=C(SC8=S)C)C)C)C)C,100988392
NIBR_Screeningdeck_2019,triacylamine,"[$(N(-C(=O))(-C(=O))(-C(=O))),$(n([#6](=O))([#6](=O))([#6](=O)))]",1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",13415,CC1=CN(C(=O)N(C1=O)C(=O)C2=CC=CC=C2)[C@@H]3C[C@@H](C=C3)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C,100978263,C=C1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)N5C(=O)C6=CC=CC=C6C5=O,100981937,CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2C[N+](C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[Si](C)(C)C,100988864,C#CCCCN1C=CC(=O)N(C1=O)C(=O)C2=CC=CC=C2,100999362,C[Si](C)(C)C1=C([C@@H]2[C@@H]3C(=C1)CCCN3C(=O)N(C2=O)C(=O)C4=CC=CC=C4)[Si](C)(C)C,100999390
NIBR_Screeningdeck_2019,triaryl_phosphine_oxide,P(=O)(a)(a)(a),1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",11988,CC(=C)C(=O)OCCOC(=O)C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=C(C=C3)C(=O)OCCOC(=O)C(=C)C,100981562,CC(C)(C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)P(=O)(C5=CC=CC=C5)C6=CC=CC=C6,100982453,CN(C)C1=CC=CC2=C1C(=CC=C2)P(=O)(C3=CC=CC=C3)C4=CC=CC5=C4C(=CC=C5)N(C)C,100988682,CCC[CH2].CCC[CH2].CCC[CH2].C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=[C]3.[Sn],100995732,C1=CC(=CC=C1C(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)P(=O)(C2=CC=C(C=C2)C(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)C3=CC=C(C=C3)C(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F,100998905
NIBR_Screeningdeck_2019,triazine_alkyl,"[#7;v3;!$(N1N=N[#6]=,:[#6]1);!$(N1N=N[#7]=,:[#6]1);!$(N1N=N[#6]=,:[#6]-[#6](=[#8,#7&v3,#16&v2])1);!$(N1N=N[#6](=[#8,#7&v3,#16&v2])-[#6]=,:[#6]1);!$(N1N=N[#8,#7&v3,#16&v2]C1=[#8,#7&v3,#16&v2]);!$(N1N=NC(=[#8,#7&v3,#16&v2])[#8,#7&v3,#16&v2]1);!$(N1N=NC(=[#8,#7&v3,#16&v2])[#8,#7&v3,#16&v2]C(=[#8,#7&v3,#16&v2])1);!$(N1N=NC(=[#8,#7&v3,#16&v2])C(=[#8,#7&v3,#16&v2])[#8,#7&v3,#16&v2]1);!$(N1N=N[#8,#7&v3,#16&v2]C(=[#8,#7&v3,#16&v2])C1(=[#8,#7&v3,#16&v2]))]-!@[#7;v3]=!@[#7;v3]",1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,17941,CCC1=CC=CC=C1N=NNC2=CC=CC=C2C(=O)OC,100975505,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=NNC(=O)C[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OC(=O)C)OC(=O)C)OC(=O)C,100977685,CCN(CC)N=NC1=CC(=CC(=C1)C(=O)OCCOCCOCCOC)C#CC2=CC(=CC(=C2)C#CC3=CC(=CC(=C3)C(=O)OCCOCCOCCOC)C#CC4=CC(=CC(=C4)C(=O)OCCOCCOCCOC)C#C[Si](C)(C)C)C(=O)OCCOCCOCCOC,100982256,CCOC(=O)N=NN(C)N=NC(=O)OCC,100984231,C1=CC(=CC(=C1)[N+](=O)[O-])NN=NC2=NC=CS2,100988398
NIBR_Screeningdeck_2019,triazolol_esters,c1cnnn1-O-C=O,1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,1286,CCC(CC)(C(=O)ON1C2=CC=CC=C2N=N1)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35,100987501,CC(C)C(C(=O)NC(CO)C(=O)ON1C2=CC=CC=C2N=N1)N,100992825,C[C@H]1C[C@H]([C@H](O[C@H]1CC=C(C)C=C[C@@H]2C[C@@]3(C[C@H](O2)CC(=O)ON4C5=C(C=CC=N5)N=N4)CO3)C)NC(=O)C=C[C@H](C)OC(=O)C,123757011,CCN(CC)CCNC(=O)C1=C(NC(=C1C)C(C2C3=C(C=CC(=C3)F)NC2=O)OC(=O)ON4C5=CC=CC=C5N=N4)C,123759534,COCCCCCOC1CCN(CC1)C2=CC=C(C=C2)C3=NN4C(=CN=C4S3)C5=CC=C(C=C5)C(=O)ON6C7=CC=CC=C7N=N6,87947083
NIBR_Screeningdeck_2019,tricarbonyls,"[$(O=C[CH](C=O)C=O),$(O=CC(C=O)=C[OH]),$(N#C[CH](-C=O)-C=O),$(N#CC(-C=O)=C[OH])] ",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,82535,C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3N4[C@H](C(=O)/C(=C(/C=C/C=C/C=C/C=C/C=C(\C=C(/C)\Cl)/Cl)\O)/C4=O)CC(=O)N)O)O)O)O,100975898,COC(=O)C(C(=O)C12C[C@H]3C[C@@H](C1)CC(C3)(C2)Cl)C(=O)OC,100978325,C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C\C[C@@H](/C(=C\[C@@H]4C=C([C@@H](C[C@@]45C(=O)C(=C3O)C(=O)O5)C)CO)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)N)/C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)O)C,100983786,CCOC(=O)C1=C([C@@H](N(C1=O)C(=O)C)C)O,100985164,CC1=CC(=O)C2=C(O1)C(=NNC3=CC=CC=C3C(=O)O)C(=O)C(=CO)C2=O,100995309
NIBR_Screeningdeck_2019,trichloromethyl_ketone,[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(Cl)(Cl)(Cl),1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",2435,CCCO/C=C/C(=O)C(Cl)(Cl)Cl,100998660,CC(C)O/C(=C/C(=O)C(Cl)(Cl)Cl)/C,100998665,CC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)C(Cl)(Cl)Cl)CC3=CC=CC=C3,100922031,C1=CC=CC=C1.C(=O)C(Cl)(Cl)Cl,87588357,CC1=NN(C2=C1C=CC(=C2)[N+](=O)[O-])C(=O)C(Cl)(Cl)Cl,12320637
NIBR_Screeningdeck_2019,triflates_aliphatic,[CX4]O-S(=O)(=O)-C(F)(F)F,1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,6089,C1COC(O1)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OS(=O)(=O)C(F)(F)F)OC(=O)C4=CC=CC=C4,100977119,CC(C)(C)C(=O)OC[C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OS(=O)(=O)C(F)(F)F,100979866,COC1=CC=C(C=C1)CO[C@H]2[C@H](O[C@H]([C@@H]([C@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)SC5=CC=CC=C5)COS(=O)(=O)C(F)(F)F,100984487,CC1(O[C@@H]([C@@H](O1)OS(=O)(=O)C(F)(F)F)CC2CCCCC2)C,100987634,CC(COS(=O)(=O)C(F)(F)F)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3)OC)OC,100992486
NIBR_Screeningdeck_2019,triflates_aromatic,[C!X4]O-S(=O)(=O)-C(F)(F)F,1,1,FLAG,1,0,Inhouse,N.A.,inhouse,no ref,6173,CC(C)(C)[C@H]1OC(=O)[C@@](O1)(C2CCC(=C2)OS(=O)(=O)C(F)(F)F)C3=CC=CC=C3,100984251,C.C.C.COC(=O)C1=C(C(CC1)CC2=[C]CCC2)OS(=O)(=O)C(F)(F)F.[Sn],100986040,C1C=CC(=C[C@@H]1O)OS(=O)(=O)C(F)(F)F,100987061,C[C@@H]1[C@H](C[C@H](C=C1OS(=O)(=O)C(F)(F)F)O)O[Si](C)(C)C(C)(C)C,100987071,CNC(=C(N=O)OS(=O)(=O)C(F)(F)F)SC,100987487
NIBR_Screeningdeck_2019,trifluoro_ethanol,"FC(F)(F)-[CH2]-[O;$(O-C=O),$(O-[Si]),H1]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,11163,CC(CC1=CC=CC=C1)(C#N)C(=O)OCC(F)(F)F,100981361,C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCC(F)(F)F,100996897,CC(C)CC(C)(C)C(=O)OCC(=O)OCC(F)(F)F,129252419,CC(=C)C(=O)OCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=C/C(=O)OCC(F)(F)F)OC,129252708,C1CC2C=C(CC1N2C(=O)OCC(F)(F)F)I,129269757
NIBR_Screeningdeck_2019,trifluoro_trichloro_acetic_aci,"[F,Cl,Br,I]C([F,Cl,Br,I])([F,Cl,Br,I])[#6;$([#6](=[#8,#7&v3,#16&v2])[#8,#16&v2]),$([#6;H1]=[#8,#7&v3,#16&v2]),$([#6](-[#8,#7&v3,#16&v2,#15v3])-[#8,#7&v3,#15v3])]",1,1,FLAG,0,0,Inhouse,N.A.,inhouse,no ref,204169,C1CC(SC(=O)C1)C(=O)OC(=O)C(F)(F)F,100976740,CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COCC3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)N4C(=O)C5=CC=CC=C5C4=O)OC(=N)C(Cl)(Cl)Cl)COCC6=CC=CC=C6,100977163,CCOC(=O)NC(C(Cl)(Cl)Cl)N(C1=CC=CC=C1)/N=C\C2=CN(N=C2)C3=CC=CC=C3,100977199,C1=CC(=CC=C1N(C2=CC=C(C=C2)OC(=O)C(F)(F)F)C(=O)C(F)(F)F)OC(=O)C(F)(F)F,100977893,CC[Si](CC)(CC)O[C@H]1[C@H](O[C@@H]([C@@H]([C@H]1O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)OC(=N)C(Cl)(Cl)Cl)C,100980402
NIBR_Screeningdeck_2019,trifluoroacetate_thioester,C(F)(F)(F)C(=O)S,1,2,EXCLUDE,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",189,CC1=CC(=NC(=N1)SC(=O)C(F)(F)F)N2CCN(CC2)C,4070151,C1C[C@H](NC1)C(=O)OC(=O)C(CCCNC(=O)C(F)(F)F)CSC(=O)C(F)(F)F,88790471,CC(C)SC(=O)C(F)(F)F,129657587,C(=O)(C(F)(F)F)S(=O)(=O)C(F)(F)F,87744900,C=CCCCCCCCCCSC(=O)C(F)(F)F,15481057
NIBR_Screeningdeck_2019,trifluoromethyl_ketone,[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(F)(F)(F),1,0,ANNOTATION,0,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",30770,CCCCCCCC1=CC=C(C=C1)C(=O)C(=O)CC(=O)C(F)(F)F,100976932,CC(C)C/C(=C/C(=O)C(F)(F)F)/NCC(C)N/C(=C\C(=O)C(F)(F)F)/CC(C)C,100980737,CCCCCCCCCCCCC(COC(=O)C1=CC=C(C=C1)C(=O)C(F)(F)F)COC(=O)C2=CC=C(C=C2)C(=O)C(F)(F)F,100981391,COC1(CCCCC1C(=O)C(F)(F)F)OC,100981674,C1=CC=C2C(=C1)C(=CC(=C2N)C(=O)C(F)(F)F)Cl,100981808
NIBR_Screeningdeck_2019,trifluroacetate_amide,FC(F)(F)C(=O)N,1,0,ANNOTATION,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,81811,C1=CC(=CC=C1N(C2=CC=C(C=C2)OC(=O)C(F)(F)F)C(=O)C(F)(F)F)OC(=O)C(F)(F)F,100977893,COC(=O)[C@@H](CSSC[C@H](C(=O)OC)NC(=O)C(F)(F)F)NC(=O)C(F)(F)F,100978964,CC(C)(C)OC(=O)C(CC=C)NC(=O)C(F)(F)F,100982979,C1=CC=C(C=C1)C(CN(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F)O,100987928,C1CN(CCN1C2=CC=C(C=C2)C(=C(C#N)C#N)C#N)C(=O)C(F)(F)F,100991536
NIBR_Screeningdeck_2019,triphenyl_Silyl,[Si](c1ccccc1)(c2ccccc2)(c3ccccc3),1,0,ANNOTATION,0,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,13220,CC(=O)[C@]12CCCCC[C@H]1C[C@H](C2)[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5,100977686,CCCCCCCC[C@@H]1C=C2[C@@H]([C@@H]([C@H]1CCO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C6=C(CC27COC(OC7)(C)C)C(=O)O[C@@H]6O)OCC8=CC=C(C=C8)OC,100981463,C1=CC=C(C=C1)CN[O-].C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC5=CC=CC=C5C(=C4[O-])C6=C(C(=CC7=CC=CC=C76)[Si](C8=CC=CC=C8)(C9=CC=CC=C9)C1=CC=CC=C1)[O-].[Al+3],100923692,CCCO[Si](C1=CC=C(C=C1)C)(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C,87587620,C1=CC=C(C=C1)[Si](CCCN)(C2=CC=CC=C2)C3=CC=C(C=C3)[Si](CCCN)(C4=CC=CC=C4)C5=CC=CC=C5,87596970
NIBR_Screeningdeck_2019,trityl_group_simple,[#6](-c1[cH][cH]c[cH][cH]1)(-c1[cH][cH]c[cH][cH]1)-c1[cH][cH]c[cH][cH]1,1,2,EXCLUDE,0,0,Inhouse,N.A.,inhouse,no ref,101614,CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)(C3=CC=C(C=C3)C)C4=CC=C(C=C4)N,100976259,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=C(C=C4)NC(=O)C5=CC(=CC=C5)S(=O)(=O)NC6=CC=C(C=C6)C(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9,100976260,CC(C)C(=O)NC1=C2C=CN(C2=NC(=O)N1)[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O[P+](=O)O,100976278,CC1(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N=CN=C3C(=C(NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])[O-])N=CN3[C@H]5[C@H]6[C@@H]([C@H](O5)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)OC(O6)(C)C)CO[Si](C)(C)C(C)(C)C)C,100976469,CC[Si](CC)(CC)O[C@H]1C[C@@H](O[C@@]2(C1)C[C@@](C[C@H](O2)CC(=C)[C@@H](C)[C@@H]([C@H](C)C(=O)C[C@@H]3C[C@@H](C[C@@]4(O3)C[C@H](C[C@@H](O4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)O[Si](C)(C)C(C)(C)C)OC)O)(C)O[Si](CC)(CC)CC)CCO[Si](C)(C)C(C)(C)C,100977092
NIBR_Screeningdeck_2019,tropone,C1C(=O)C=CC=CC=1,1,2,EXCLUDE,1,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,38,C1=CC=C\2C(=[O+]C(=O)/C2=C(\C3=CC=C(C=C3)Cl)/C4=C5C=CC=CC=C5OC4=O)C=C1.F[P-](F)(F)(F)(F)F,10602932,C1=CC=CC(=C2C3=CC=CC=CC3=[O+]C2=O)C=C1,11727009,CC(C)C1=C(C=C2C(=[O+]CO2)C=C1)C(C)C,20675527,CC1=C(C(=C2C(=C1)CCC(C3=C2C=CC4=[O+]COC4=C3)N)C)C,20675528,C1=CC2=[O+][SiH-]OC2=CC=C1[N+](=O)[O-],123434364
NIBR_Screeningdeck_2019,vinyl_carbonyl_EWG,"[C;!R]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])=[C;!R]([C;!R](=O))([!$([#8]);!$([#7])])",1,2,EXCLUDE,1,0,BMS,Exclusion and informational filters for HTS and hit list triaging,literature,"Pearce, B. C., Sofia, M. J., Good, A. C., Drexler, D. M., & Stock, D. A. (2006). An empirical process for the design of high-throughput screening deck filters. Journal of chemical information and modeling, 46(3), 1060-1068.",718,CCOC(=O)C(=C(C(=O)C1=CC=CC=C1)C(=O)OCC)C(=O)C2=CC=CC=C2,71400119,CC(=O)OCCOC(=O)C(=C(C#N)C(=O)OCCOC(=O)C)C#N,71415639,CC(=O)/C(=C(/C#N)\C(=O)N)/C12CC3CC(C1)CC(C3)C2,84094022,CCOC(=O)C(=C(C1=C(COC1)C(=O)C)C(=O)OC)C(=O)OCC,44179688,C1=CC(=CC=C1C(=O)C(=C(C#N)C#N)C(=C=[N-])C#N)Cl.[NH4+],129750037
NIBR_Screeningdeck_2019,vinyl_sulphone,"[#6][CH1]!@=[CH1][S;H1,H0$(S(C)C)](=O)(=O)",1,0,ANNOTATION,1,0,SureChEMBL,"subset of the ToxAlert database, tructural alerts for toxic chemicals and compounds with potential adverse reactions",literature,SureChEMBL ToxAlerts WebPage. https://www.surechembl.org/knowledgebase/169485-non-medchem-friendly-smarts,4708,CC(C)(C)OC(=O)CCC(C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)/C=C/S(=O)(=O)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1=CC=CC=C1,129271313,CS(=O)(=O)/C=C/C(CC(=O)O)N,129271321,CC[C@@H](C(=O)NC(CC1=NC2=CC=CC=C2C=C1)C(=O)N[C@@H](C(C)C)C(=O)NC(CC(=O)O)/C=C/S(=O)(=O)C)NC=O,129271363,CC(C)S(=O)(=O)/C=C/C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,129271460,CS(=O)(=O)/C=C/CCC(C(=O)O)(C(=O)OCC1=CC=CC=C1)N,87580281
NIBR_Screeningdeck_2019,xanthate,"[#16]=[#6](-[#16])-[#8,#16;H1,R0,$(*-[C;X4])]",1,2,EXCLUDE,1,0,Inhouse,N.A.,inhouse,no ref,9799,CCC[C@@H](C#N)SC(=S)OCC,100977708,CC1(OC[C@@H]([C@H](O1)CCO[Si](C)(C)C(C)(C)C)OCSC(=S)[O-])C,100987339,CC(=CCC/C(=C/CC/C(=C/C[C@@H]1CSC(=N1)[C@@H]2C[C@@H]2COC(=S)SC)/C)/C)C,100994742,CCOP(=O)(COC(=O)CCSC(=S)SC(C)C1=CC=C(C=C1)[N+](=O)[O-])OCC,129252191,C[Si](C)(C)C(C1=CC(=C(C(=C1)C([Si](C)(C)C)[Si](C)(C)C)SC(=S)[S-])C([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C.C[Si](C)(C)C(C1=CC(=C(C(=C1)C([Si](C)(C)C)[Si](C)(C)C)SC(=S)[S-])C([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C.[Pb+2],100915071