135606 -OEChem-07051815323D 61 63 0 1 0 0 0 0 0999 V2000 -1.7064 1.4163 0.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 -0.0786 2.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -3.3982 0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 3.1084 1.0091 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9868 2.5194 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 4.2432 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 3.5521 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 1.9703 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 2.9610 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 4.8410 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 3.9864 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.3937 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 -0.0953 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3057 -1.4159 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 0.7947 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -2.3693 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 -2.1591 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -1.8464 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1046 0.3642 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -1.7676 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 -0.9562 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 -1.4506 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 -2.6721 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -1.2548 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 -2.4762 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 -1.5643 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 -2.4946 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 -0.4380 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5056 -2.2987 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2284 -0.2421 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 -1.1725 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 3.5383 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 1.7176 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 2.0629 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 3.8865 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 5.0633 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 4.0038 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 4.3603 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 2.3414 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 1.1848 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 2.1615 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 2.5001 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 5.1625 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6492 4.1248 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 5.7145 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 4.7818 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 4.4425 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 3.5105 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 1.8259 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -2.8720 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8053 1.0570 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6891 -1.2912 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -1.0494 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 -3.2215 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -0.7001 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -2.8811 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 -3.3779 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 0.2917 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -3.0230 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 0.6337 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1327 -1.0201 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 19 21 2 0 0 0 0 19 51 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > DB14471 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TWAOKHHZKFMFMD-UHFFFAOYSA-N/SDF?record_type=3d > CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)C1=CC=C(C=C1)C1=CC=CC=C1 > InChI=1S/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3 > TWAOKHHZKFMFMD-UHFFFAOYSA-N > C28H30O3 > 414.545 > 414.219494826 > 2 > 61 > 49.15144640734485 > 0 > 0 > 0 > 0 > 2-ethylhexyl 2-{[1,1'-biphenyl]-4-carbonyl}benzoate > 7.33 > 8.105879015333333 > -7.03 > 1 > 3 > 0 > -6.8493396459361655 > 43.370000000000005 > 125.94319999999999 > 11 > 0 > 3.90e-05 g/l > 2-ethylhexyl 2-{[1,1'-biphenyl]-4-carbonyl}benzoate > 0 $$$$