種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O |
SMILES_CANONICAL | CACTVS | 3.370 | O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4 |
SMILES | CACTVS | 3.370 | O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4 |
SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4 |
InChI | InChI | 1.03 | InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23) |
InChIKey | InChI | 1.03 | WNRCGOJLZOLSJN-UHFFFAOYSA-N |