Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NCC1CCCCC1)CC(n2c3ccc(Cl)cc3nc2N)CC |
SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](CC(=O)NCC1CCCCC1)n2c(N)nc3cc(Cl)ccc23 |
SMILES | CACTVS | 3.370 | CC[CH](CC(=O)NCC1CCCCC1)n2c(N)nc3cc(Cl)ccc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@@H](CC(=O)NCC1CCCCC1)n2c3ccc(cc3nc2N)Cl |
SMILES | OpenEye OEToolkits | 1.7.0 | CCC(CC(=O)NCC1CCCCC1)n2c3ccc(cc3nc2N)Cl |
InChI | InChI | 1.03 | InChI=1S/C19H27ClN4O/c1-2-15(11-18(25)22-12-13-6-4-3-5-7-13)24-17-9-8-14(20)10-16(17)23-19(24)21/h8-10,13,15H,2-7,11-12H2,1H3,(H2,21,23)(H,22,25)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | UKACQFCXAAAWAE-HNNXBMFYSA-N |