種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C=1C(N(c2c(C=1)c(nn2)c4sc(c3cccnc3)nc4)CCC)=O |
InChI | InChI | 1.03 | InChI=1S/C17H15N5OS/c1-2-8-22-14(23)6-5-12-15(20-21-16(12)22)13-10-19-17(24-13)11-4-3-7-18-9-11/h3-7,9-10H,2,8H2,1H3,(H,20,21) |
InChIKey | InChI | 1.03 | VOOCDNWLHBWIJZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCN1C(=O)C=Cc2c1[nH]nc2c3sc(nc3)c4cccnc4 |
SMILES | CACTVS | 3.385 | CCCN1C(=O)C=Cc2c1[nH]nc2c3sc(nc3)c4cccnc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=O |
SMILES | OpenEye OEToolkits | 1.9.2 | CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=O |