QMR
Summary
| Name: | VARENICLINE |
| Formula: | C13 H13 N3 |
| Formal charge: | 0 |
| Formula weight: | 211.262 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c2cc3c(cc2ncc1)C4CNCC3C4 |
| InChI | InChI | 1.03 | InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+ |
| InChIKey | InChI | 1.03 | JQSHBVHOMNKWFT-DTORHVGOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C1NC[C@@H]2C[C@H]1c3cc4nccnc4cc23 |
| SMILES | CACTVS | 3.370 | C1NC[CH]2C[CH]1c3cc4nccnc4cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3CNC4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cnc2cc3c(cc2n1)C4CC3CNC4 |
