Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1N(C(=[N@H])NC1(c3cccc(c2cc(Cl)cnc2)c3)C4CC4)C |
InChI | InChI | 1.03 | InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)/t18-/m1/s1 |
InChIKey | InChI | 1.03 | SZDQNTKTWBPIBH-GOSISDBHSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN1C(=N)N[C@@](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4 |
SMILES | CACTVS | 3.370 | CN1C(=N)N[C](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4 |
SMILES | OpenEye OEToolkits | 1.7.6 | CN1C(=O)C(NC1=N)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4 |