Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Cn1cc(Cn2c(C)cc3c(c4ccc(Cl)cc4)c(C(OC(C)(C)C)C(=O)O)c(C)nc23)cn1 |
InChI | InChI | 1.03 | InChI=1S/C26H29ClN4O3/c1-15-11-20-22(18-7-9-19(27)10-8-18)21(23(25(32)33)34-26(3,4)5)16(2)29-24(20)31(15)14-17-12-28-30(6)13-17/h7-13,23H,14H2,1-6H3,(H,32,33)/t23-/m0/s1 |
InChIKey | InChI | 1.03 | LPFULWWLZWWADL-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(Cn2c(C)cc3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1 |
SMILES | CACTVS | 3.385 | Cn1cc(Cn2c(C)cc3c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(c(c(nc2n1Cc3cnn(c3)C)C)[C@@H](C(=O)O)OC(C)(C)C)c4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(c(c(nc2n1Cc3cnn(c3)C)C)C(C(=O)O)OC(C)(C)C)c4ccc(cc4)Cl |