種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(=O)(C(N)CSCC(c1nccn1C)c2n(ccn2)C)O |
InChI | InChI | 1.03 | InChI=1S/C13H19N5O2S/c1-17-5-3-15-11(17)9(12-16-4-6-18(12)2)7-21-8-10(14)13(19)20/h3-6,9-10H,7-8,14H2,1-2H3,(H,19,20)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | JSRXQYXKAMXSOP-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ccnc1C(CSC[C@H](N)C(O)=O)c2nccn2C |
SMILES | CACTVS | 3.385 | Cn1ccnc1C(CSC[CH](N)C(O)=O)c2nccn2C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1ccnc1C(CSC[C@@H](C(=O)O)N)c2nccn2C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1ccnc1C(CSCC(C(=O)O)N)c2nccn2C |