Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1(OC)cc(OC)c(cc1Cl)c5nc4cc(N3CCC(NCc2ccncc2)C3)ccn4c5 |
InChI | InChI | 1.03 | InChI=1S/C25H26ClN5O2/c1-32-23-13-24(33-2)21(26)12-20(23)22-16-31-10-6-19(11-25(31)29-22)30-9-5-18(15-30)28-14-17-3-7-27-8-4-17/h3-4,6-8,10-13,16,18,28H,5,9,14-15H2,1-2H3/t18-/m0/s1 |
InChIKey | InChI | 1.03 | YDTCRGKEOJGNHD-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5 |
SMILES | CACTVS | 3.385 | COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[CH](C4)NCc5ccncc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(c(cc1c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5)Cl)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(c(cc1c2cn3ccc(cc3n2)N4CCC(C4)NCc5ccncc5)Cl)OC |