145996527 -OEChem-05232313423D 59 60 0 1 0 0 0 0 0999 V2000 -0.9579 -1.2868 -1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 2.0589 2.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 -3.9334 -1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -3.3587 0.7811 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 0.9928 -0.8734 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5027 0.5159 0.5502 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4094 0.7960 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8062 -0.6730 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 0.3849 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -0.7632 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -1.3172 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 2.4315 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 -0.5200 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 1.1700 1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -0.6398 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 0.1453 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 -2.6117 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 1.0501 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 2.7033 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 0.0367 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 3.4168 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 0.7571 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -1.6101 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 0.6731 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2764 1.3639 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 -3.0363 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7829 1.2539 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 0.3965 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 1.2486 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6971 1.1381 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 1.3922 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4797 -1.2397 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 -0.7317 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -1.2519 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9060 -2.4625 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3629 -3.0316 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 -3.3524 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 1.6655 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 2.3576 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 3.7711 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 2.1845 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -1.0149 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 0.4732 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 4.4514 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 3.2298 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 0.3812 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 1.8156 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -1.5089 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 -1.4601 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -0.3800 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 1.1348 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 -1.9868 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 2.5126 2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 2.4223 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9918 0.9136 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1012 0.2066 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2961 1.7556 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1064 1.7221 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 -4.8569 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 53 1 0 0 0 0 3 26 1 0 0 0 0 3 59 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 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 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 21 2 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > DB17825 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BOYRUNMTTPSTKZ-PKOBYXMFSA-N/SDF?record_type=3d > [H][C@]1(CCC(C)=C[C@@]1([H])C1=C(O)C=C(CCCCC)C(CC(O)=O)=C1O)C(C)=C > InChI=1S/C23H32O4/c1-5-6-7-8-16-12-20(24)22(23(27)18(16)13-21(25)26)19-11-15(4)9-10-17(19)14(2)3/h11-12,17,19,24,27H,2,5-10,13H2,1,3-4H3,(H,25,26)/t17-,19+/m0/s1 > BOYRUNMTTPSTKZ-PKOBYXMFSA-N > C23H32O4 > 372.505 > 372.23005951 > 4 > 59 > -2.4759283114659586e-05 > 42.891880263242754 > 1 > 3 > 0 > 0 > 2-{2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylphenyl}acetic acid > 5.962949416000002 > 0 > -1 > 2 > -1 > 77.76 > 109.83849999999994 > 8 > 0 > {2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylphenyl}acetic acid > 0 $$$$