Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1ccc(F)c(Cl)c1C(Oc3c2occ(c2cnc3N)c4cn(nc4)C5CCNCC5)C |
InChI | InChI | 1.03 | InChI=1S/C23H22Cl2FN5O2/c1-12(19-17(24)2-3-18(26)20(19)25)33-22-21-15(9-29-23(22)27)16(11-32-21)13-8-30-31(10-13)14-4-6-28-7-5-14/h2-3,8-12,14,28H,4-7H2,1H3,(H2,27,29)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | RFKWZWJQRQCLJF-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl |
SMILES | CACTVS | 3.370 | C[CH](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5 |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5 |