Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C2c1cnn(c1N=C(N2c3ccc(CCO)cc3)SC(C)c4ccccc4)C |
InChI | InChI | 1.03 | InChI=1S/C22H22N4O2S/c1-15(17-6-4-3-5-7-17)29-22-24-20-19(14-23-25(20)2)21(28)26(22)18-10-8-16(9-11-18)12-13-27/h3-11,14-15,27H,12-13H2,1-2H3/t15-/m1/s1 |
InChIKey | InChI | 1.03 | ZYDLSTYFDFDODX-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc3)c4ccccc4 |
SMILES | CACTVS | 3.385 | C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc3)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CCO |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CCO |