種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c3c(cc(c1)C(N)=O)nc(NC(c2cc(nn2CC)C)=O)n3CC(O)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C23H24N6O3/c1-3-29-19(11-14(2)27-29)22(32)26-23-25-17-12-16(21(24)31)9-10-18(17)28(23)13-20(30)15-7-5-4-6-8-15/h4-12,20,30H,3,13H2,1-2H3,(H2,24,31)(H,25,26,32)/t20-/m0/s1 |
InChIKey | InChI | 1.03 | NMXJYHHOVIHSBO-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[C@H](O)c4ccccc4)C(N)=O |
SMILES | CACTVS | 3.385 | CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[CH](O)c4ccccc4)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2C[C@@H](c4ccccc4)O)C(=O)N |
SMILES | OpenEye OEToolkits | 2.0.6 | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CC(c4ccccc4)O)C(=O)N |