Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)cc4)CN |
SMILES_CANONICAL | CACTVS | 3.370 | NC[C@H](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34 |
SMILES | CACTVS | 3.370 | NC[CH](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1C[C@@H](CN)C(=O)N2CCN(CC2)c3c4cc[nH]c4ncn3)Cl |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CC(CN)C(=O)N2CCN(CC2)c3c4cc[nH]c4ncn3)Cl |
InChI | InChI | 1.03 | InChI=1S/C20H23ClN6O/c21-16-3-1-14(2-4-16)11-15(12-22)20(28)27-9-7-26(8-10-27)19-17-5-6-23-18(17)24-13-25-19/h1-6,13,15H,7-12,22H2,(H,23,24,25)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | IYQSFRNHWXBIKV-HNNXBMFYSA-N |