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PDBeChem : Molecule Descriptors
Molecule : 2CS
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39) |
2 |
InChIKey
|
InChI |
1.03 |
NZOONKHCNQFYCI-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(C)(C)Cc4c(SC(C)(C)C)c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(Cl)cc5 |
4 |
SMILES
|
CACTVS |
3.341 |
CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)(C)Sc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)Cl)OCc4ccc5ccccc5n4 |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)(C)Sc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)Cl)OCc4ccc5ccccc5n4 |
|