Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(N4CCC(n1c2c3ccnc3ncc2nc1)CC4)C5N(C(C)C)CCC5 |
InChI | InChI | 1.03 | InChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1 |
InChIKey | InChI | 1.03 | XDHQVHVOFHWRNB-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)N1CCC[C@H]1C(=O)N2CC[C@@H](CC2)n3cnc4cnc5[nH]ccc5c34 |
SMILES | CACTVS | 3.370 | CC(C)N1CCC[CH]1C(=O)N2CC[CH](CC2)n3cnc4cnc5[nH]ccc5c34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)N1CCC[C@H]1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4 |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)N1CCCC1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4 |