5280436 -OEChem-10112211263D 56 55 0 0 0 0 0 0 0999 V2000 2.9082 -2.5448 -1.9229 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 -0.7368 -1.3410 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 -2.6493 -0.4362 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -1.1264 1.2845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 2.5671 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 3.4237 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 3.1080 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 2.8535 2.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -1.9809 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 2.2295 -2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 3.6565 3.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -2.5966 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 -2.1718 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 1.2257 -2.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -2.5142 2.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 0.8563 -1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -1.6622 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -1.5150 2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 -0.3232 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 1.5068 -2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 -0.3282 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7267 -0.1945 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 1.0103 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 -0.1968 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -1.8966 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 2.5069 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 1.5432 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 3.5094 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 4.4389 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 4.1006 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 3.2733 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 1.8227 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 2.8096 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -0.9076 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -2.4209 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 2.4203 -3.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 -2.1557 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 -3.6605 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 4.6858 3.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 3.6846 4.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 3.2061 4.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -3.2407 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 -1.6542 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 0.6435 -3.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -3.2992 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 1.1284 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -0.2346 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 -1.5553 3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1516 0.5624 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -0.2291 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 2.5195 -2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -0.8810 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -0.9516 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5260 -0.0830 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4233 1.6439 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0811 -0.0811 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 36 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 2 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > DB17022 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PLWROONZUDKYKG-DOFZRALJSA-N/SDF?record_type=3d > CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)C(F)(F)F > InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15- > PLWROONZUDKYKG-DOFZRALJSA-N > C21H31F3O > 356.473 > 356.232700107 > 1 > 56 > -2.4575534660340446e-11 > 38.59498082587744 > 0 > 0 > 0 > 0 > (6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one > 7.25 > 8.049124972000001 > -7.22 > 0 > 0 > 0 > 0 > 17.60949712495984 > -9.52831643882026 > 17.07 > 104.51530000000001 > 15 > 0 > 2.15e-05 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 0 $$$$