種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C2(N(c1ccccc1)C(=Nc3cccc(Cl)c23)C(C)Nc4c(c(N)ncn4)C#Cc5cnnc5)=O |
InChI | InChI | 1.03 | InChI=1S/C25H19ClN8O/c1-15(32-23-18(22(27)28-14-29-23)11-10-16-12-30-31-13-16)24-33-20-9-5-8-19(26)21(20)25(35)34(24)17-6-3-2-4-7-17/h2-9,12-15H,1H3,(H,30,31)(H3,27,28,29,32)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | QSVWZWFVMMFIJE-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5 |
SMILES | CACTVS | 3.385 | C[CH](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c[nH]nc5 |
SMILES | OpenEye OEToolkits | 2.0.4 | CC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c[nH]nc5 |