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PDBeChem : Molecule Descriptors
Molecule : 0K9
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
IUSARDYWEPUTPN-OZBXUNDUSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(NC(C(O)CNC2c3cc(cnc3OC1(CCC1)C2)CC(C)(C)C)Cc4cccc(c4)c5nccs5)C(OC)C |
4 |
SMILES
|
CACTVS |
3.370 |
CO[CH](C)C(=O)N[CH](Cc1cccc(c1)c2sccn2)[CH](O)CN[CH]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C(=O)NC(Cc1cccc(c1)c2nccs2)C(CNC3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CO[C@H](C)C(=O)N[C@@H](Cc1cccc(c1)c2sccn2)[C@H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@H](C(=O)N[C@@H](Cc1cccc(c1)c2nccs2)[C@@H](CN[C@H]3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC |
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