種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c(cnc(c1)N)c2ccc3c(c2)N(CC(c4n3c(C)nn4)C)c5ccc(cc5)Cl |
InChI | InChI | 1.03 | InChI=1S/C23H21ClN6/c1-14-13-29(19-7-5-18(24)6-8-19)21-11-16(17-4-10-22(25)26-12-17)3-9-20(21)30-15(2)27-28-23(14)30/h3-12,14H,13H2,1-2H3,(H2,25,26)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | SBRJLPKKZHHGCO-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5 |
SMILES | CACTVS | 3.385 | C[CH]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nnc2n1-c3ccc(cc3N(C[C@@H]2C)c4ccc(cc4)Cl)c5ccc(nc5)N |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nnc2n1-c3ccc(cc3N(CC2C)c4ccc(cc4)Cl)c5ccc(nc5)N |