102461799 -OEChem-05231917263D 51 51 0 1 0 0 0 0 0999 V2000 -4.5535 -2.8774 0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 -1.8071 1.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -2.3673 -0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 0.9270 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 -0.0436 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9466 -0.9878 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 0.1903 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 -1.8335 -0.5346 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4409 -1.0642 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 1.5765 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0042 2.0377 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 0.9351 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -1.8504 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 0.3737 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 1.0566 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 2.5372 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 0.4483 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 1.0296 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 0.3054 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 0.7936 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 2.2535 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 -0.0958 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3023 -1.5375 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4559 0.5198 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2635 -0.6409 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7705 -1.6304 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3110 -0.4163 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 -2.3097 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 2.0169 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 2.3812 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 0.8374 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3066 1.6489 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8843 2.5026 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 2.8392 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 1.9869 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8391 -2.4996 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 -1.2229 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -2.4976 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 -3.4152 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -0.6674 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 3.0691 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 3.0414 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 2.7125 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 -0.6202 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 2.0831 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 -0.7467 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 2.8878 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 2.5033 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 2.5076 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5043 0.2465 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8198 -2.7555 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 39 1 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 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 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 M END > DBMET02554 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KGUMXGDKXYTTEY-FAOQNJJDSA-N/SDF?record_type=3d > C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C\C(O)=O > InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13- > KGUMXGDKXYTTEY-FAOQNJJDSA-N > C20H28O3 > 316.441 > 316.203844762 > 3 > 51 > 36.78844088915628 > 1 > 2 > 0 > 1 > (2Z,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid > 5.04 > 3.783556644 > -4.55 > 0 > 1 > -1 > 18.183567392005994 > 4.757033683630807 > -1.4063079208923037 > 57.53 > 99.3063 > 5 > 1 > 9.01e-03 g/l > (R)-6-hydroxywarfarin > 0 $$$$