Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C |
SMILES_CANONICAL | CACTVS | 3.370 | CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c2 |
SMILES | CACTVS | 3.370 | CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C |
SMILES | OpenEye OEToolkits | 1.7.2 | CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C |
InChI | InChI | 1.03 | InChI=1S/C19H23N5OS/c1-4-20-19(25)21-11-14-7-5-6-8-16(14)26-15-9-10-17-22-23-18(13(2)3)24(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H2,20,21,25) |
InChIKey | InChI | 1.03 | PHHKWHBPRKFKKF-UHFFFAOYSA-N |