Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C3N(c4nc(ncc4C=C3c2c(Cl)cc(c1scnc1)cc2)Nc6ccc(N5CCN(C)CC5)cc6)CC |
InChI | InChI | 1.03 | InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34) |
InChIKey | InChI | 1.03 | DHUJCQOUWQMVCG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC4)nc12)c5ccc(cc5Cl)c6scnc6 |
SMILES | CACTVS | 3.370 | CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC4)nc12)c5ccc(cc5Cl)c6scnc6 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCN1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C=C(C1=O)c5ccc(cc5Cl)c6cncs6 |
SMILES | OpenEye OEToolkits | 1.7.6 | CCN1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C=C(C1=O)c5ccc(cc5Cl)c6cncs6 |