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PDBeChem : Molecule Descriptors
Molecule : 96L
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C30H39FN8O2/c1-17(2)25-26-21-9-7-6-8-19(21)14-24(28(40)33-25)38(26)29(41)23-15-22(27-35-34-18(3)39(27)36-23)32-20-10-12-37(13-11-20)16-30(4,5)31/h6-9,15,17,20,24-26,32H,10-14,16H2,1-5H3,(H,33,40)/t24-,25+,26+/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
NGXAMXNWIHBLBN-JIMJEQGWSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CC(C)[CH]1NC(=O)[CH]2Cc3ccccc3[CH]1N2C(=O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1nnc2n1nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O)N4C5Cc6ccccc6C4C(NC5=O)C(C)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1nnc2n1nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O)N4[C@H]5Cc6ccccc6[C@@H]4[C@H](NC5=O)C(C)C |
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