種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C2(C=C(N1CCNCC1)Oc3c2scc3c5ccc4OCCOc4c5)=O |
InChI | InChI | 1.03 | InChI=1S/C19H18N2O4S/c22-14-10-17(21-5-3-20-4-6-21)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11,20H,3-8H2 |
InChIKey | InChI | 1.03 | QRWUATIRJXRWLX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CCNCC5 |
SMILES | CACTVS | 3.385 | O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CCNCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCNCC5)OCCO2 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCNCC5)OCCO2 |