Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C3N(C(=[N@H])NC(c1sc(cc1Cl)c2cc(C#CC)cnc2)(C)C3)C |
InChI | InChI | 1.03 | InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1 |
InChIKey | InChI | 1.03 | IJYPXSRDUPWKPB-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)CC(=O)N(C)C(=N)N3 |
SMILES | CACTVS | 3.370 | CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)CC(=O)N(C)C(=N)N3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C\1/NC(CC(=O)N1C)(C)c2c(cc(s2)c3cc(cnc3)C#CC)Cl |
SMILES | OpenEye OEToolkits | 1.7.6 | CC#Cc1cc(cnc1)c2cc(c(s2)C3(CC(=O)N(C(=N)N3)C)C)Cl |