60164 -OEChem-10051719103D 59 64 0 0 0 0 0 0 0999 V2000 4.1132 2.3381 -0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7611 -2.2552 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2753 -0.2520 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -0.3789 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 -2.9146 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 -1.6621 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -1.3799 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -1.7418 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -0.4938 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 -0.2107 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 -2.9763 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -2.6954 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 -1.4408 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 0.7528 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 2.0641 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 0.4919 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 1.5394 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 3.1116 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 2.8492 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 1.2678 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 3.7047 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 0.0487 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 2.2242 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 -0.2289 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 1.9654 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 0.7438 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -1.4504 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 0.4663 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1526 -1.7093 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 -0.7530 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4304 -1.0251 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 -3.8537 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -1.7126 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 -1.2304 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -1.9455 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 -1.7484 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 0.4155 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -0.6405 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -0.1542 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 0.7165 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 -3.8192 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -3.1529 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -2.6703 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -3.5336 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8198 -2.2541 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6511 -0.5103 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 -0.5035 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 4.1518 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 3.6923 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 4.3142 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 4.1088 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 3.7373 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -0.7009 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 3.1744 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 2.7248 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1376 -2.2129 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1625 1.2134 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 -2.6711 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7239 -2.4288 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 31 1 0 0 0 0 2 59 1 0 0 0 0 3 31 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 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 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB00210 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LZCDAPDGXCYOEH-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2 > InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30) > LZCDAPDGXCYOEH-UHFFFAOYSA-N > C28H28O3 > 412.5201 > 412.203844762 > 3 > 59 > -0.9990253745197029 > 47.63906526039273 > 1 > 1 > 0 > 0 > 6-[3-(adamantan-1-yl)-4-methoxyphenyl]naphthalene-2-carboxylic acid > 6.06 > 6.458501423666666 > -8.01 > 0 > -1 > 6 > -1 > 3.9892612421177724 > -4.8289204668822325 > 46.53 > 122.07189999999999 > 4 > 0 > 4.01e-06 g/l > tetrahydrofolic acid > 0 $$$$