種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1ccccc1COc5c(sc(n4cnc3ccc(OC2CCN(C)CC2)cc34)c5)C(=O)N |
SMILES_CANONICAL | CACTVS | 3.370 | CN1CCC(CC1)Oc2ccc3ncn(c4sc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)c3c2 |
SMILES | CACTVS | 3.370 | CN1CCC(CC1)Oc2ccc3ncn(c4sc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)c3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN1CCC(CC1)Oc2ccc3c(c2)n(cn3)c4cc(c(s4)C(=O)N)OCc5ccccc5C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.0 | CN1CCC(CC1)Oc2ccc3c(c2)n(cn3)c4cc(c(s4)C(=O)N)OCc5ccccc5C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C26H25F3N4O3S/c1-32-10-8-17(9-11-32)36-18-6-7-20-21(12-18)33(15-31-20)23-13-22(24(37-23)25(30)34)35-14-16-4-2-3-5-19(16)26(27,28)29/h2-7,12-13,15,17H,8-11,14H2,1H3,(H2,30,34) |
InChIKey | InChI | 1.03 | FNHUNERGHGEZMB-UHFFFAOYSA-N |