4409 -OEChem-10051719153D 33 34 0 0 0 0 0 0 0999 V2000 -5.0038 -0.1941 0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 0.2652 -0.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -0.4498 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 -0.2292 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 0.4211 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -0.8647 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 0.6118 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 0.1729 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 -1.7143 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 -1.9218 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 1.4783 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -1.0553 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 0.0066 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 1.2710 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 0.4146 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 0.8530 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 0.9345 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -1.1376 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 0.5417 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 1.5979 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -0.6143 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 1.0946 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -2.5487 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8285 -2.9185 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 2.4748 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 -2.0380 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 2.1390 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 0.9924 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4475 1.8009 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 0.0866 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8813 0.5939 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 1.3116 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 1.7169 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > DB00461 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BLXXJMDCKKHMKV-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2 > InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3 > BLXXJMDCKKHMKV-UHFFFAOYSA-N > C15H16O2 > 228.2863 > 228.115029756 > 2 > 33 > 1.228399059645531e-12 > 26.165625730820317 > 1 > 0 > 0 > 1 > 4-(6-methoxynaphthalen-2-yl)butan-2-one > 3.41 > 3.2169937839999996 > -5.07 > 0 > 0 > 2 > 0 > 19.591539825276776 > -4.826872761363677 > 26.3 > 68.43110000000001 > 4 > 1 > 1.93e-03 g/l > biotin > 1 $$$$