449171 -OEChem-03082317383D 50 50 0 0 0 0 0 0 0999 V2000 -7.6972 -0.2658 -0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 -2.0283 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 0.0576 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -1.1479 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -2.4758 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -0.0840 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -2.5156 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -1.2481 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 0.1491 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 1.3186 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 1.1048 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -1.4601 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 1.0688 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 2.2189 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 3.5843 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 2.1336 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 0.9482 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 1.0034 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -0.1289 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 -1.5021 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5516 0.1350 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6335 -0.8657 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 -1.0519 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 -1.1543 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -3.3003 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -2.6324 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -2.7104 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -3.3664 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -0.7033 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 1.0574 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 0.1777 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3537 1.3141 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 2.2441 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 1.3703 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 2.0456 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -1.9058 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.5509 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 -2.1524 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 0.1189 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 3.8110 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 4.3847 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 3.6373 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 3.0627 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -0.0097 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 1.9831 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 -1.7895 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -2.2831 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 -1.5251 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 1.1650 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4525 -0.8824 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END > DB00523 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SHGAZHPCJJPHSC-ZVCIMWCZSA-N/SDF?record_type=3d > C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O > InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ > SHGAZHPCJJPHSC-ZVCIMWCZSA-N > C20H28O2 > 300.4351 > 300.20893014 > 2 > 50 > -0.9943172524888088 > 35.906312045798735 > 1 > 1 > 0 > 1 > (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid > 5.014367711 > 0 > -1 > 1 > -1 > 4.757033385475081 > 37.3 > 97.7908 > 5 > 0 > 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide > 1 $$$$