種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)c1)CC3)cc4)NCC |
InChI | InChI | 1.03 | InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31) |
InChIKey | InChI | 1.03 | IXDTWYVAYLILOL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O |
SMILES | CACTVS | 3.370 | CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3 |
SMILES | OpenEye OEToolkits | 1.7.6 | CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3 |