種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c(ccc(c1)n3cc(C(=O)O)c(NP(OC)(=O)c2ccc(C)cc2C)n3)c5cc4n(c(N)cc(C)n4)n5 |
InChI | InChI | 1.03 | InChI=1S/C26H26N7O4P/c1-15-5-10-22(16(2)11-15)38(36,37-4)31-25-20(26(34)35)14-32(30-25)19-8-6-18(7-9-19)21-13-24-28-17(3)12-23(27)33(24)29-21/h5-14H,27H2,1-4H3,(H,34,35)(H,30,31,36)/t38-/m1/s1 |
InChIKey | InChI | 1.03 | DGOTYTQLPLGHOO-KXQOOQHDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CO[P@@](=O)(Nc1nn(cc1C(O)=O)c2ccc(cc2)c3cc4nc(C)cc(N)n4n3)c5ccc(C)cc5C |
SMILES | CACTVS | 3.385 | CO[P](=O)(Nc1nn(cc1C(O)=O)c2ccc(cc2)c3cc4nc(C)cc(N)n4n3)c5ccc(C)cc5C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccc(c(c1)C)[P@](=O)(Nc2c(cn(n2)c3ccc(cc3)c4cc5nc(cc(n5n4)N)C)C(=O)O)OC |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccc(c(c1)C)P(=O)(Nc2c(cn(n2)c3ccc(cc3)c4cc5nc(cc(n5n4)N)C)C(=O)O)OC |