種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc4ccc(c1onc2ccc(cc12)c3nc(ncc3)N)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2 |
SMILES | CACTVS | 3.341 | Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl |
InChI | InChI | 1.03 | InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21) |
InChIKey | InChI | 1.03 | AQVFETGXIRKVAQ-UHFFFAOYSA-N |