種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1CCNCC1)c1cccc2cccc(Cl)c21 |
InChI | InChI | 1.03 | InChI=1S/C27H28ClFN6O/c1-34-12-4-7-18(34)16-36-27-32-25-20(26(33-27)35-13-10-30-11-14-35)15-31-24(23(25)29)19-8-2-5-17-6-3-9-21(28)22(17)19/h2-3,5-6,8-9,15,18,30H,4,7,10-14,16H2,1H3/t18-/m0/s1 |
InChIKey | InChI | 1.03 | WKMGAJNNGSJEEA-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC[C@H]1COc2nc(N3CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56 |
SMILES | CACTVS | 3.385 | CN1CCC[CH]1COc2nc(N3CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCC[C@H]1COc2nc3c(cnc(c3F)c4cccc5c4c(ccc5)Cl)c(n2)N6CCNCC6 |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCCC1COc2nc3c(cnc(c3F)c4cccc5c4c(ccc5)Cl)c(n2)N6CCNCC6 |