種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCC3)=O)N(CC)CC |
InChI | InChI | 1.03 | InChI=1S/C18H27N5OS2/c1-3-23(4-2)10-9-20-14(24)11-25-18-21-16(19)15-12-7-5-6-8-13(12)26-17(15)22-18/h3-11H2,1-2H3,(H,20,24)(H2,19,21,22) |
InChIKey | InChI | 1.03 | IQQWKKVZCVYLKR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCCc3sc2n1 |
SMILES | CACTVS | 3.385 | CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCCc3sc2n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCCC3)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCCC3)N |