1712058 -OEChem-07021810383D 33 33 0 0 0 0 0 0 0999 V2000 -0.4869 -2.3431 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 0.1450 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 0.0834 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -0.7117 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 0.9543 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 -0.5913 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 0.8602 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 0.2732 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 0.3752 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -1.5007 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -0.3655 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 1.2115 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -0.2682 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 1.3088 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 0.5689 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 -0.1637 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 1.1909 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 -0.9584 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 0.3992 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 -0.4092 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 -1.7620 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 1.9991 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 0.6409 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 1.1962 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1510 1.4897 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8834 -0.1691 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 0.9809 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -1.4148 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -1.0214 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 1.7940 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 -0.8443 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 1.9606 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 0.6446 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > DB14175 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HMKKIXGYKWDQSV-KAMYIIQDSA-N/SDF?record_type=3d > CCCCC\C(C=O)=C\C1=CC=CC=C1 > InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11- > HMKKIXGYKWDQSV-KAMYIIQDSA-N > C14H18O > 202.2921 > 202.135765198 > 1 > 33 > 24.626814872601543 > 1 > 0 > 0 > 1 > (2Z)-2-(phenylmethylidene)heptanal > 3.93 > 4.151295157 > -4.47 > 0 > 1 > 0 > -4.494005820133316 > 17.07 > 64.89559999999999 > 6 > 1 > 6.90e-03 g/l > amyl cinnamic aldehyde > 1 $$$$