Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(OC)C1(CCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12)CO |
InChI | InChI | 1.03 | InChI=1S/C17H17FN4O3/c1-25-16(24)17(8-23)4-5-22(7-17)15-13-11-3-2-10(18)6-12(11)21-14(13)19-9-20-15/h2-3,6,9,23H,4-5,7-8H2,1H3,(H,19,20,21)/t17-/m1/s1 |
InChIKey | InChI | 1.03 | OVLJZTWXOSQLFV-QGZVFWFLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES | CACTVS | 3.385 | COC(=O)[C]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)[C@@]1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO |
SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)C1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO |