131633366 -OEChem-12152013033D 58 61 0 1 0 0 0 0 0999 V2000 3.0067 0.3735 -3.5034 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 -4.9559 -0.9186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 0.2293 2.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 2.2370 -1.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5814 -2.7821 -0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 -0.5070 -0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8967 0.0868 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 3.3885 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 1.2042 1.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -1.8268 0.4849 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4909 -1.9245 2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 -0.7367 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -0.5320 2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 0.2158 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -0.6668 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -1.6011 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 1.2019 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 1.2592 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 0.3269 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9345 0.5486 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 1.0738 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -0.8254 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 2.2688 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 2.3337 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1031 -0.9896 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.4813 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 1.0889 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 2.3679 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 -1.9384 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 3.5137 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 1.1214 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 -2.2667 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5142 -3.2155 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 -3.3796 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 -0.1731 -2.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 -2.7783 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 -2.5079 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 -2.4405 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -0.6179 3.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 0.0296 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6741 -1.4004 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 1.9314 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9090 0.5055 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0649 1.2619 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 2.0515 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 0.4009 2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 -2.6556 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 0.4082 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 4.4030 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 0.1346 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2056 -1.8238 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 4.4676 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 0.1855 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4105 -2.4560 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 -4.0736 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 0.7941 -3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -0.7711 -3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 -0.6125 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 16 1 0 0 0 0 5 47 1 0 0 0 0 6 16 2 0 0 0 0 7 25 1 0 0 0 0 7 35 1 0 0 0 0 8 28 2 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 27 50 1 0 0 0 0 29 33 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > DB16053 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QIDYUNXQPQEJEC-IBGZPJMESA-N/SDF?record_type=3d > COC1=CC(Cl)=CC=C1CCNC(=O)C1=CC=C(OC2=CC3=C(C=C2Cl)[C@H](CCO3)C(O)=O)C=C1 > InChI=1S/C26H23Cl2NO6/c1-33-22-12-17(27)5-2-15(22)8-10-29-25(30)16-3-6-18(7-4-16)35-24-14-23-20(13-21(24)28)19(26(31)32)9-11-34-23/h2-7,12-14,19H,8-11H2,1H3,(H,29,30)(H,31,32)/t19-/m0/s1 > QIDYUNXQPQEJEC-IBGZPJMESA-N > C26H23Cl2NO6 > 516.37 > 515.0902429 > 5 > 58 > -0.9998196887081297 > 52.2110373849967 > 0 > 2 > 0 > 0 > (4S)-6-chloro-7-(4-{[2-(4-chloro-2-methoxyphenyl)ethyl]carbamoyl}phenoxy)-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid > 5.21 > 5.160932187333334 > -6.21 > 1 > -1 > 4 > -1 > 14.922714341474284 > 3.256139974869008 > -0.7451648662150885 > 94.09 > 132.32799999999997 > 8 > 0 > 3.20e-04 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$