Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1N(C(=[N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)C |
InChI | InChI | 1.03 | InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | HORHMTMHXZJNQJ-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)C4CC4 |
SMILES | CACTVS | 3.370 | CC#Cc1cncc(c1)c2cccc(c2)[C]3(NC(=N)N(C)C3=O)C4CC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)C#CC)C4CC4 |
SMILES | OpenEye OEToolkits | 1.7.6 | CC#Cc1cc(cnc1)c2cccc(c2)C3(C(=O)N(C(=N)N3)C)C4CC4 |