Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc2ccc1cc(ccc1c2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CC5CC(C4)CN(C5)CCNC)C |
InChI | InChI | 1.03 | InChI=1S/C27H36ClN5O4S/c1-18(26(34)32-16-19-11-20(17-32)15-31(14-19)10-8-29-2)33-9-7-25(27(33)35)30-38(36,37)24-6-4-21-12-23(28)5-3-22(21)13-24/h3-6,12-13,18-20,25,29-30H,7-11,14-17H2,1-2H3/t18-,19-,20+,25-/m0/s1 |
InChIKey | InChI | 1.03 | NSTQUPKYMBYQSS-KSYXXAMZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNCCN1C[C@@H]2C[C@H](C1)CN(C2)C(=O)[C@H](C)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O |
SMILES | CACTVS | 3.385 | CNCCN1C[CH]2C[CH](C1)CN(C2)C(=O)[CH](C)N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)CN(C2)CCNC)N3CC[C@@H](C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(=O)N1CC2CC(C1)CN(C2)CCNC)N3CCC(C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl |