133587266 -OEChem-08021912533D 75 78 0 1 0 0 0 0 0999 V2000 5.4013 0.2018 0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -0.2582 -1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 -1.6828 -2.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8636 -2.4248 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 1.0434 -2.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9373 -2.4130 2.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1633 -0.3536 3.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2575 -2.9625 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7014 -3.4423 -0.9475 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0355 -0.6813 -1.3885 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3167 -1.1111 0.0554 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2830 0.6518 -1.3756 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0447 -1.0717 0.9027 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0374 0.5990 -0.4839 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3717 -1.2074 2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 0.0665 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 0.1214 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 0.3416 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 0.7264 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.0688 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.4515 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 0.6715 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 2.3723 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 0.0003 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 3.6035 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 2.6818 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -0.6062 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -0.3886 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 4.2223 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 2.9337 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.7217 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 -1.6016 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -1.3840 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 -1.9905 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 3.2257 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9537 3.0135 1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 3.2654 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3348 -2.8858 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5692 -3.5138 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8991 -4.0050 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9755 -0.5926 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0662 -0.4272 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9578 1.4183 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3309 -1.8614 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 1.6188 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 -1.3406 -2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1600 -2.6108 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 1.0701 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -0.1054 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 0.3005 -2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 -2.5210 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 0.4873 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.8821 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 3.3453 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 4.3595 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 -0.3152 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 0.0697 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 5.0792 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 4.5807 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 3.5094 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 2.9060 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 2.5298 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 -2.0705 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 -1.6763 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 3.4213 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3200 3.0446 3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8676 3.4923 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 -3.4256 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5736 -1.8436 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3484 -4.5544 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7944 -2.9898 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4855 -3.9519 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1809 -3.4535 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7626 -5.0616 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7343 -3.9323 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 46 1 0 0 0 0 4 11 1 0 0 0 0 4 47 1 0 0 0 0 5 12 1 0 0 0 0 5 48 1 0 0 0 0 6 15 1 0 0 0 0 6 51 1 0 0 0 0 7 15 2 0 0 0 0 8 34 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 72 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 22 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 35 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 M END > DBMET02702 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HSQYCNXRYHIGKV-OCOZRVBESA-N/SDF?record_type=3d > CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1 > InChI=1S/C31H35NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,26-29,31-35H,3,17-18H2,1-2H3,(H,36,37)/b25-24+ > HSQYCNXRYHIGKV-OCOZRVBESA-N > C31H35NO8 > 549.62 > 549.236267091 > 9 > 75 > 59.36399350271612 > 0 > 5 > 0 > 0 > 3,4,5-trihydroxy-6-{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid > 3.23 > 1.2449282505003156 > -4.55 > 1 > 4 > 0 > 12.217599216083256 > 2.933367615572828 > 9.509288709819481 > 137.71 > 157.12880000000007 > 11 > 0 > 1.56e-02 g/l > N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylsulfamate > 0 $$$$