54686843 -OEChem-01051815273D 33 33 0 0 0 0 0 0 0999 V2000 -5.8346 0.8137 0.8279 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9962 -0.4029 -0.9669 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7104 -1.3530 0.9616 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 0.9254 1.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 2.1235 0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 0.0580 -0.4604 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 0.5084 -2.8915 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -0.0272 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 -0.1957 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 0.5401 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 1.0141 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -1.1527 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 0.9298 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -1.2370 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 0.7687 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 0.8280 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 1.0901 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 -0.7250 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3121 -0.2849 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 0.6522 -1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 -1.9404 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -2.9330 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2817 0.4961 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 1.4074 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 1.9176 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 -1.9711 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 1.7514 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 -2.1178 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 -0.7438 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 -0.6416 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 -0.8088 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 1.0445 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -3.8128 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 7 20 3 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 21 22 3 0 0 0 0 22 33 1 0 0 0 0 M END > DB06481 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IRELROQHIPLASX-SEYXRHQNSA-N/SDF?record_type=3d > O\C(CCC#C)=C(\C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F > InChI=1S/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,21H,3-4H2,(H,20,22)/b13-12- > IRELROQHIPLASX-SEYXRHQNSA-N > C15H11F3N2O2 > 308.26 > 308.077262091 > 3 > 33 > 27.877691849464217 > 1 > 2 > 0 > 1 > (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide > 2.54 > 2.743388160666666 > -4.41 > 0 > 1 > -1 > 13.073247213981126 > 5.218272728187149 > -2.924054995909913 > 73.12 > 76.58040000000003 > 5 > 1 > 1.20e-02 g/l > (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide > 0 $$$$