種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c5c(N1CCN(CC1)C(c4sc2c(CS(c3c2cccc3)(=O)=O)c4)=O)ccc(OC)c5 |
InChI | InChI | 1.03 | InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3 |
InChIKey | InChI | 1.03 | YVIJPELUPZUEJX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)N2CCN(CC2)C(=O)c3sc4c(C[S](=O)(=O)c5ccccc45)c3 |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)N2CCN(CC2)C(=O)c3sc4c(C[S](=O)(=O)c5ccccc45)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4c(s3)-c5ccccc5S(=O)(=O)C4 |
SMILES | OpenEye OEToolkits | 2.0.5 | COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4c(s3)-c5ccccc5S(=O)(=O)C4 |