種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C27H31ClN6O2/c1-17-30-31-27-23(16-25(35)33-13-11-20(12-14-33)32(2)3)29-26(18-5-7-19(28)8-6-18)22-15-21(36-4)9-10-24(22)34(17)27/h5-10,15,20,23H,11-14,16H2,1-4H3/t23-/m0/s1 |
InChIKey | InChI | 1.03 | TWEGKGBKRSDRFW-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2n3c(C)nnc3[C@H](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1 |
SMILES | CACTVS | 3.385 | COc1ccc2n3c(C)nnc3[CH](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC |