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PDBeChem : Molecule Descriptors
Molecule : JVX
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C23H30ClN3O2/c1-22(2,3)17-9-11-18(12-10-17)27(19(28)14-24)20(16-8-7-13-25-15-16)21(29)26-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,26,29)/t20-/m1/s1 |
2 |
InChIKey
|
InChI |
1.06 |
RTMPWBZHQAQVCW-HXUWFJFHSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC(C)(C)C |
4 |
SMILES
|
CACTVS |
3.385 |
CC(C)(C)NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)CCl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)(C)NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)CCl |
|