Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)c3ccc(c1cnc2ccc(nn12)NC(CC)CO)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O |
SMILES | CACTVS | 3.341 | CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CCC(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1 |
InChIKey | InChI | 1.03 | KKZYGUVAFJCULH-CYBMUJFWSA-N |