種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc4cc(cc(c2noc1cnc(cc12)NC(c3ccccc3)C)c4)CCCO |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4 |
SMILES | CACTVS | 3.341 | C[CH](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc(c4)Cl)CCCO |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc(c4)Cl)CCCO |
InChI | InChI | 1.03 | InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | MMGKIHLBFPJYJL-HNNXBMFYSA-N |