Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1(ccc(C#N)cc1)NC(C(C4CCC(c2ccnc3c2cccc3)CC4)C)=O |
InChI | InChI | 1.03 | InChI=1S/C25H25N3O/c1-17(25(29)28-21-12-6-18(16-26)7-13-21)19-8-10-20(11-9-19)22-14-15-27-24-5-3-2-4-23(22)24/h2-7,12-15,17,19-20H,8-11H2,1H3,(H,28,29)/t17-,19-,20+/m1/s1 |
InChIKey | InChI | 1.03 | GDSGPUWADCUKPY-RLLQIKCJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]([C@@H]1CC[C@@H](CC1)c2ccnc3ccccc23)C(=O)Nc4ccc(cc4)C#N |
SMILES | CACTVS | 3.385 | C[CH]([CH]1CC[CH](CC1)c2ccnc3ccccc23)C(=O)Nc4ccc(cc4)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N |