Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)Cc4nccn4C |
InChI | InChI | 1.03 | InChI=1S/C21H19ClN4O3/c1-26-10-9-24-18(26)7-11-29-20(13-4-2-3-5-15(13)22)17-12-16-19(25-17)14(21(27)28)6-8-23-16/h2-6,8-10,12,20,25H,7,11H2,1H3,(H,27,28)/t20-/m0/s1 |
InChIKey | InChI | 1.03 | ULBCSYUKODTPKF-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ccnc1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl |
SMILES | CACTVS | 3.385 | Cn1ccnc1CCO[CH](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1ccnc1CCO[C@@H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cn1ccnc1CCOC(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O |