種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NCCN)c4cc(c1sc(nc1)Nc3nccc(N2CCOCC2)c3)cnc4 |
InChI | InChI | 1.03 | InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26) |
InChIKey | InChI | 1.03 | TWDABHIMTXVQHI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(ccn3)N4CCOCC4)nc2 |
SMILES | CACTVS | 3.370 | NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(ccn3)N4CCOCC4)nc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cnc(cc1N2CCOCC2)Nc3ncc(s3)c4cc(cnc4)C(=O)NCCN |
SMILES | OpenEye OEToolkits | 1.7.2 | c1cnc(cc1N2CCOCC2)Nc3ncc(s3)c4cc(cnc4)C(=O)NCCN |