種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(Cl)c(CCc1n(ccn1)Cc2ccccc2)c(Cl)c(cc3O)O |
InChI | InChI | 1.03 | InChI=1S/C18H16Cl2N2O2/c19-17-13(18(20)15(24)10-14(17)23)6-7-16-21-8-9-22(16)11-12-4-2-1-3-5-12/h1-5,8-10,23-24H,6-7,11H2 |
InChIKey | InChI | 1.03 | VJODJXMSNZNVSM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(O)c(Cl)c(CCc2nccn2Cc3ccccc3)c1Cl |
SMILES | CACTVS | 3.385 | Oc1cc(O)c(Cl)c(CCc2nccn2Cc3ccccc3)c1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)Cl |