種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC1(N)CCN(CC1)C1=Nc2[NH]nc(c2C(=O)N1)c1cccc(Cl)c1 |
InChI | InChI | 1.03 | InChI=1S/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25) |
InChIKey | InChI | 1.03 | HUNGUHBTUFJLAZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(N)CCN(CC1)C2=Nc3[nH]nc(c4cccc(Cl)c4)c3C(=O)N2 |
SMILES | CACTVS | 3.385 | CC1(N)CCN(CC1)C2=Nc3[nH]nc(c4cccc(Cl)c4)c3C(=O)N2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4)Cl)C(=O)N2)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4)Cl)C(=O)N2)N |