637517 -OEChem-10051720313D 54 53 0 0 0 0 0 0 0999 V2000 -6.3094 -0.9359 -1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 0.3643 0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 -2.0952 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 -1.2849 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -2.6456 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 2.1103 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 1.9513 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 -0.8007 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 2.9473 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 1.0884 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -3.5378 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 0.0956 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 3.1547 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 0.9035 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -2.8676 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 1.3813 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 1.8695 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 0.0679 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.6499 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 -0.1167 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -1.4666 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 -2.9303 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -1.9056 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -0.4298 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -1.8130 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -3.2385 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 1.1169 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 2.5887 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 1.4923 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 2.9389 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -0.2663 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -1.6752 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 2.4681 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 3.9306 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 0.1067 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 1.5573 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 -3.9271 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -4.4087 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 0.3483 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.4501 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 3.8038 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 3.6823 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 1.8860 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 0.4242 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 -3.6036 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -2.5812 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 1.9806 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 1.2772 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 0.5542 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7669 -0.9241 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -1.8926 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -1.2857 3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 -0.8311 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2374 -1.0852 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > DB04224 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZQPPMHVWECSIRJ-MDZDMXLPSA-N/SDF?record_type=3d > CCCCCCCC\C=C\CCCCCCCC(O)=O > InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ > ZQPPMHVWECSIRJ-MDZDMXLPSA-N > C18H34O2 > 282.4614 > 282.255880332 > 2 > 54 > -0.990362564166792 > 37.64091884376698 > 0 > 1 > 0 > 0 > (9E)-octadec-9-enoic acid > 7.68 > 6.783798451000001 > -6.37 > 0 > -1 > 0 > -1 > 4.988167283903808 > 37.3 > 87.4022 > 15 > 0 > 1.21e-04 g/l > biotin > 0 $$$$