Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2)C)CC4)C5 |
InChI | InChI | 1.03 | InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 |
InChIKey | InChI | 1.03 | WGRQANOPCQRCME-PMACEKPBSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5 |
SMILES | CACTVS | 3.370 | Cc1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cc(n(n1)c2ccccc2)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5 |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cc(n(n1)c2ccccc2)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5 |