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PDBeChem : Molecule Descriptors
Molecule : G65
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) |
2 |
InChIKey
|
InChI |
1.03 |
WJEOLQLKVOPQFV-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
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