445650 -OEChem-10051721233D 42 43 0 0 0 0 0 0 0999 V2000 -3.0171 -1.0117 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4373 -0.3681 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9076 -2.0197 0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 1.1930 -0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7131 -0.3418 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 0.7358 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1264 0.2257 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 0.1784 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8775 1.0772 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 0.8510 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -0.1649 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 2.2087 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -0.2788 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 2.0948 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1705 -0.8422 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 0.7327 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -0.4158 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4937 -0.5328 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2314 0.4578 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 -1.6312 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 0.3470 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4973 -1.7422 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2539 -0.7530 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 -1.1025 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 -0.8611 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 1.2143 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 1.5077 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2620 0.9885 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2939 0.6806 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 2.1340 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 -1.0825 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 3.1820 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -1.2631 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 2.9868 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 1.6730 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 -1.3488 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 1.3186 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5329 -2.4096 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2104 1.1141 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 -2.5986 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3357 -0.8401 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1037 -1.0765 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > DB08562 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FTXJWRRYLLRFMG-MDZDMXLPSA-N/SDF?record_type=3d > OC(=O)CCCC(=O)NC1=CC=C(\C=C\C2=CC=CC=C2)C=C1 > InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+ > FTXJWRRYLLRFMG-MDZDMXLPSA-N > C19H19NO3 > 309.3591 > 309.136493479 > 3 > 42 > -0.9983757757709287 > 35.03523335428657 > 1 > 2 > 0 > 1 > 4-({4-[(1E)-2-phenylethenyl]phenyl}carbamoyl)butanoic acid > 3.13 > 3.8202286306666657 > -5.37 > 0 > -1 > 2 > -1 > 14.260422702206794 > 4.2113666546389155 > -3.835771861588036 > 66.4 > 91.87009999999998 > 7 > 1 > 1.33e-03 g/l > biotin > 0 $$$$