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|
{
s_m_m2io_version
:::
2.0.0
}
f_m_ct {
s_m_title
i_m_ct_stereo_status
i_m_ct_enhanced_stereo_status
s_st_Chirality_1
s_m_entry_id
s_m_entry_name
s_sd_ID
s_sd_All_IDs
s_sd_Rationale
s_sd_Lot_Scientist
s_sd_Approved_Drug
r_sd_Quick_Properties_(MW)
s_sd_PUBCHEM\_CACTVS\_SUBSKEYS_(undefined)
s_sd_PUBCHEM\_IUPAC\_OPENEYE\_NAME_(undefined)
s_sd_PUBCHEM\_IUPAC\_CAS\_NAME_(undefined)
s_sd_PUBCHEM\_IUPAC\_NAME\_MARKUP_(undefined)
s_sd_PUBCHEM\_IUPAC\_NAME_(undefined)
s_sd_PUBCHEM\_IUPAC\_SYSTEMATIC\_NAME_(undefined)
s_sd_PUBCHEM\_IUPAC\_TRADITIONAL\_NAME_(undefined)
s_sd_PUBCHEM\_IUPAC\_INCHI_(undefined)
s_sd_PUBCHEM\_IUPAC\_INCHIKEY_(undefined)
s_sd_PUBCHEM\_MOLECULAR\_FORMULA_(undefined)
s_sd_PUBCHEM\_OPENEYE\_CAN\_SMILES_(undefined)
s_sd_PUBCHEM\_OPENEYE\_ISO\_SMILES_(undefined)
s_sd_PUBCHEM\_NONSTANDARDBOND_(undefined)
s_sd_PUBCHEM\_BONDANNOTATIONS_(undefined)
s_sd_PUBCHEM\_CONFORMER\_RMSD_(undefined)
s_sd_PUBCHEM\_CONFORMER\_DIVERSEORDER_(undefined)
s_sd_PUBCHEM\_MMFF94\_PARTIAL\_CHARGES_(undefined)
s_sd_PUBCHEM\_EFFECTIVE\_ROTOR\_COUNT_(undefined)
s_sd_PUBCHEM\_PHARMACOPHORE\_FEATURES_(undefined)
s_sd_PUBCHEM\_CONFORMER\_ID_(undefined)
s_sd_PUBCHEM\_MMFF94\_ENERGY_(undefined)
s_sd_PUBCHEM\_FEATURE\_SELFOVERLAP_(undefined)
s_sd_PUBCHEM\_SHAPE\_FINGERPRINT_(undefined)
s_sd_PUBCHEM\_SHAPE\_MULTIPOLES_(undefined)
s_sd_PUBCHEM\_SHAPE\_SELFOVERLAP_(undefined)
s_sd_PUBCHEM\_SHAPE\_VOLUME_(undefined)
b_sd_chiral_flag
i_sd_version
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
i_sd_PUBCHEM\_COMPOUND\_CID_(undefined)
i_sd_PUBCHEM\_COMPOUND\_CANONICALIZED_(undefined)
r_sd_PUBCHEM\_CACTVS\_COMPLEXITY_(undefined)
r_sd_PUBCHEM\_CACTVS\_HBOND\_ACCEPTOR_(undefined)
i_sd_PUBCHEM\_CACTVS\_HBOND\_DONOR_(undefined)
r_sd_PUBCHEM\_CACTVS\_ROTATABLE\_BOND_(undefined)
r_sd_PUBCHEM\_EXACT\_MASS_(undefined)
r_sd_PUBCHEM\_MOLECULAR\_WEIGHT_(undefined)
r_sd_PUBCHEM\_CACTVS\_TPSA_(undefined)
r_sd_PUBCHEM\_MONOISOTOPIC\_WEIGHT_(undefined)
i_sd_PUBCHEM\_TOTAL\_CHARGE_(undefined)
i_sd_PUBCHEM\_HEAVY\_ATOM\_COUNT_(undefined)
i_sd_PUBCHEM\_ATOM\_DEF\_STEREO\_COUNT_(undefined)
r_sd_PUBCHEM\_ATOM\_UDEF\_STEREO\_COUNT_(undefined)
i_sd_PUBCHEM\_BOND\_DEF\_STEREO\_COUNT_(undefined)
i_sd_PUBCHEM\_BOND\_UDEF\_STEREO\_COUNT_(undefined)
i_sd_PUBCHEM\_ISOTOPIC\_ATOM\_COUNT_(undefined)
r_sd_PUBCHEM\_COMPONENT\_COUNT_(undefined)
i_sd_PUBCHEM\_CACTVS\_TAUTO\_COUNT_(undefined)
r_sd_PUBCHEM\_COORDINATE\_TYPE_(undefined)
r_sd_PUBCHEM\_XLOGP3\_AA_(undefined)
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
V226050
1
0
41_S_9_8_49_54
6
macrocycles.6
V226050
V226050
""
demo
""
822.8939
AAADcfB/PAAAAAAAAAAAAAAAGAAAASAAAAA0QIAAAAAAAEiBAAAAHgAQCAAADTzxmAcCDoLABgCoA6XyXAKCCAAkIgAIiAH0CNgeNzaGtT+neWCl5BWMuYf67vzu4AADCAAYAADAAAYQADAAAAAAAAAAAA==
"[(7S)-2,15,17-trihydroxy-28-(6-hydroxy-2-methyl-tetrahydropyran-3-yl)imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate"
"acetic acid [(7S)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyl-3-oxanyl)imino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] ester"
"[(7<I>S</I>)-2,15,17-trihydroxy-28-(6-hydroxy-2-methyloxan-3-yl)imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1<SUP>4,7</SUP>.0<SUP>5,29</SUP>.0<SUP>18,20</SUP>]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate"
"[(7S)-2,15,17-trihydroxy-28-(6-hydroxy-2-methyloxan-3-yl)imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate"
"[(7S)-11-methoxy-3,7,12,14,16,23-hexamethyl-28-(2-methyl-6-oxidanyl-oxan-3-yl)imino-2,15,17-tris(oxidanyl)-6,21,24,30-tetrakis(oxidanylidene)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] ethanoate"
"acetic acid [(7S)-2,15,17-trihydroxy-28-(6-hydroxy-2-methyl-tetrahydropyran-3-yl)imino-6,21,24,30-tetraketo-11-methoxy-3,7,12,14,16,23-hexamethyl-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] ester"
InChI=1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,48-51H,10-11,15H2,1-9H3,(H,45,54)/t18?,19?,20?,22?,24?,25?,26?,30?,31?,35?,36?,39?,43-/m0/s1
RYCBEGMWBUYSAD-XGUWRKLTSA-N
C43H54N2O14
CC1C(C=COC2(C(=O)C3=C(O2)C(=C(C4=C3C(=NC5CCC(OC5C)O)C=C(C4=O)NC(=O)C(=CC(=O)C6CC6C(C(C(C(C1OC(=O)C)C)O)C)O)C)O)C)C)OC
CC1C(C=CO[C@@]2(C(=O)C3=C(O2)C(=C(C4=C3C(=NC5CCC(OC5C)O)C=C(C4=O)NC(=O)C(=CC(=O)C6CC6C(C(C(C(C1OC(=O)C)C)O)C)O)C)O)C)C)OC
""
"18 19 3
42 48 8
24 28 3
29 32 3
21 25 3
42 43 8
43 50 8
20 1 3
26 4 3
50 55 8
35 37 1
55 56 8
44 16 3
31 5 3
23 2 3
57 14 3
41 54 6
17 19 3
51 58 3
27 30 1
48 56 8"
""
""
""
""
""
""
""
""
""
""
""
""
1
0
/Users/nicola/Downloads
macrocycles.sdf
6
146158297
1
1810
15
5
4
822.36
822.9
237
822.36
0
59
1
12
0
2
0
1
-1
87
3.5
macrocycles
macrocycles
0
2
m_atom[59] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_sd_original_parity
:::
1 17 -2.940200 -1.811800 0.000000 900 70 8 FF2F2F <>
2 17 -1.486900 -3.171100 0.000000 900 70 8 FF2F2F <>
3 15 -3.673500 0.438400 0.000000 900 70 8 FF2F2F <>
4 16 -0.110900 -3.929000 0.000000 900 70 8 FF2F2F <>
5 16 2.343400 -2.474700 0.000000 900 70 8 FF2F2F <>
6 15 -2.780600 3.255800 0.000000 900 70 8 FF2F2F <>
7 15 -0.053500 -5.353400 0.000000 900 70 8 FF2F2F <>
8 16 1.426800 -0.192600 0.000000 900 70 8 FF2F2F <>
9 16 2.483600 1.065700 0.000000 900 70 8 FF2F2F <>
10 16 -0.848100 -0.515500 0.000000 900 70 8 FF2F2F <>
11 15 0.554600 4.313600 0.000000 900 70 8 FF2F2F <>
12 15 0.602200 0.750900 0.000000 900 70 8 FF2F2F <>
13 17 2.097800 3.889500 0.000000 900 70 8 FF2F2F <>
14 17 -0.292000 -1.646400 0.000000 900 70 8 FF2F2F <>
15 29 -1.389100 3.520600 0.000000 900 43 7 5757FF <>
16 25 -0.447900 1.301900 0.000000 900 43 7 5757FF <>
17 4 -2.033000 -0.625100 0.000000 900 2 6 A0A0A0 <>
18 4 -2.265900 0.176300 0.000000 900 2 6 A0A0A0 <>
19 5 -1.485900 -0.034200 0.000000 900 2 6 A0A0A0 <>
20 4 -2.217600 -1.422200 0.000000 900 2 6 A0A0A0 <>
21 4 -1.429200 -1.733400 0.000000 900 2 6 A0A0A0 <>
22 2 -2.895500 0.712100 0.000000 900 2 6 A0A0A0 <>
23 4 -1.050000 -2.477400 0.000000 900 2 6 A0A0A0 <>
24 4 -0.205700 -2.505800 0.000000 900 2 6 A0A0A0 <>
25 6 -0.896000 -1.159400 0.000000 900 2 6 A0A0A0 <>
26 4 0.252600 -3.186700 0.000000 900 2 6 A0A0A0 <>
27 7 -2.731800 1.564100 0.000000 900 2 6 A0A0A0 <>
28 6 0.271700 -1.833300 0.000000 900 2 6 A0A0A0 <>
29 4 1.079400 -3.115200 0.000000 900 2 6 A0A0A0 <>
30 2 -2.028200 2.065300 0.000000 900 2 6 A0A0A0 <>
31 4 1.514200 -2.403900 0.000000 900 2 6 A0A0A0 <>
32 6 1.515900 -3.815300 0.000000 900 2 6 A0A0A0 <>
33 6 -1.302300 1.683100 0.000000 900 2 6 A0A0A0 <>
34 2 -2.026300 2.929700 0.000000 900 2 6 A0A0A0 <>
35 7 1.201600 -1.635400 0.000000 900 2 6 A0A0A0 <>
36 2 0.332500 -4.626700 0.000000 900 2 6 A0A0A0 <>
37 7 1.706500 -0.973400 0.000000 900 2 6 A0A0A0 <>
38 6 1.154400 -4.599100 0.000000 900 2 6 A0A0A0 <>
39 6 2.821100 -1.802400 0.000000 900 2 6 A0A0A0 <>
40 2 -0.599200 3.288500 0.000000 900 2 6 A0A0A0 <>
41 3 1.898200 0.502100 0.000000 900 2 6 A0A0A0 1
42 2 0.748700 2.207500 0.000000 900 2 6 A0A0A0 <>
43 2 1.313200 1.603100 0.000000 900 2 6 A0A0A0 <>
44 4 -0.211500 0.550100 0.000000 900 2 6 A0A0A0 <>
45 7 -0.788900 2.560300 0.000000 900 2 6 A0A0A0 <>
46 2 0.336400 3.512400 0.000000 900 2 6 A0A0A0 <>
47 2 -0.186300 1.961300 0.000000 900 2 6 A0A0A0 <>
48 2 0.973400 2.896100 0.000000 900 2 6 A0A0A0 <>
49 2 1.189700 0.843500 0.000000 900 2 6 A0A0A0 <>
50 2 2.137700 1.726700 0.000000 900 2 6 A0A0A0 <>
51 4 -0.871000 0.190600 0.000000 900 2 6 A0A0A0 <>
52 5 0.510700 0.162800 0.000000 900 2 6 A0A0A0 <>
53 5 0.503900 -0.541800 0.000000 900 2 6 A0A0A0 <>
54 6 2.531100 -0.032300 0.000000 900 2 6 A0A0A0 <>
55 2 2.400600 2.496300 0.000000 900 2 6 A0A0A0 <>
56 2 1.856300 3.112600 0.000000 900 2 6 A0A0A0 <>
57 4 -0.153100 -0.927100 0.000000 900 2 6 A0A0A0 <>
58 6 -1.572200 0.603000 0.000000 900 2 6 A0A0A0 <>
59 6 3.214400 2.660400 0.000000 900 2 6 A0A0A0 <>
:::
}
m_bond[67] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_sd_original_parity
:::
1 1 20 1 <>
2 2 23 1 <>
3 3 22 2 <>
4 4 26 1 <>
5 4 36 1 <>
6 5 31 1 <>
7 5 39 1 <>
8 6 34 2 <>
9 7 36 2 <>
10 8 37 1 <>
11 8 41 1 <>
12 9 41 1 <>
13 9 50 1 <>
14 10 51 1 <>
15 10 57 1 <>
16 11 46 2 <>
17 12 49 2 <>
18 13 56 1 <>
19 14 57 1 <>
20 15 34 1 <>
21 15 40 1 <>
22 16 44 1 <>
23 16 47 2 <>
24 17 18 1 <>
25 17 19 1 <>
26 17 20 1 <>
27 18 19 1 <>
28 18 22 1 <>
29 20 21 1 <>
30 21 23 1 <>
31 21 25 1 <>
32 22 27 1 <>
33 23 24 1 <>
34 24 26 1 <>
35 24 28 1 <>
36 26 29 1 <>
37 27 30 2 2
38 29 31 1 <>
39 29 32 1 <>
40 30 27 2 2
41 30 33 1 <>
42 30 34 1 <>
43 31 35 1 <>
44 35 37 2 2
45 36 38 1 <>
46 37 35 2 2
47 40 45 2 <>
48 40 46 1 <>
49 41 49 1 <>
50 41 54 1 1
51 42 43 2 <>
52 42 47 1 <>
53 42 48 1 <>
54 43 49 1 <>
55 43 50 1 <>
56 44 51 1 <>
57 44 52 1 <>
58 45 47 1 <>
59 46 48 1 <>
60 48 56 2 <>
61 50 55 2 <>
62 51 58 1 <>
63 52 53 1 <>
64 53 57 1 <>
65 54 41 1 1
66 55 56 1 <>
67 55 59 1 <>
:::
}
}
|
