種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c4(C)nnc5C1(CC1)N=C(c2c(ccc(c2)c3cn(C)nc3)n45)c6ccc(cc6)Cl |
InChI | InChI | 1.03 | InChI=1S/C23H19ClN6/c1-14-27-28-22-23(9-10-23)26-21(15-3-6-18(24)7-4-15)19-11-16(5-8-20(19)30(14)22)17-12-25-29(2)13-17/h3-8,11-13H,9-10H2,1-2H3 |
InChIKey | InChI | 1.03 | UXTMKNQZSFMNHD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2ccc3n4c(C)nnc4C5(CC5)N=C(c6ccc(Cl)cc6)c3c2 |
SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2ccc3n4c(C)nnc4C5(CC5)N=C(c6ccc(Cl)cc6)c3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)C |