9937291 -OEChem-12152013173D 67 71 0 1 0 0 0 0 0999 V2000 3.9140 0.1508 0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -1.9259 -0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -3.1841 1.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 2.4564 1.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -1.9717 2.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -0.5361 0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -1.5052 0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2931 -0.8594 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 0.6968 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 0.3898 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 1.1311 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -0.9010 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 0.0495 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 0.8444 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 2.3058 2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 -2.2201 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 2.0143 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 2.7439 2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8598 -0.6679 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 1.1547 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6695 -0.9275 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 2.4083 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2675 -1.0690 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 0.9193 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 0.5031 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8868 -1.5878 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 3.4264 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 -1.7294 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 1.9376 -3.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 -0.3831 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2944 -1.9888 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 3.1911 -2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 1.9930 3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7802 0.0010 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 -1.5912 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8394 -0.8228 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2714 -2.4151 -2.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5851 -2.0308 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -2.2655 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 -0.5741 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -1.5844 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 0.5403 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 1.5190 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 0.5421 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 2.8880 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 3.6574 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 -0.6489 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 2.6052 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6455 -0.8772 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -0.0448 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 1.5544 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 0.3959 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -3.6614 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5154 -1.7939 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5362 4.4023 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8019 -2.0430 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 1.7539 -4.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2416 -2.5043 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 3.9835 -3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 2.3147 3.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 0.9022 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 2.4265 3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9908 0.9386 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 -1.9024 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8623 -0.5240 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 -3.3561 -2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4099 -2.6725 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 53 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 44 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 17 18 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 38 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > DB16266 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GHBCIXGRCZIPNQ-MHZLTWQESA-N/SDF?record_type=3d > COC1=CC=C2CN([C@@H](CC2=C1OCC1=CC=CC=C1)C(O)=O)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 > InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1 > GHBCIXGRCZIPNQ-MHZLTWQESA-N > C32H29NO5 > 507.586 > 507.204573038 > 5 > 67 > -0.999497569215942 > 55.483728909483375 > 0 > 1 > 0 > 0 > (3S)-5-(benzyloxy)-2-(2,2-diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid > 5.12 > 5.791625679666666 > -5.95 > 1 > -1 > 5 > -1 > 3.7012945086431435 > -3.595899971965926 > 76.07000000000001 > 144.94179999999997 > 8 > 0 > 5.67e-04 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$