14427765 -OEChem-10172218533D 73 76 0 1 0 0 0 0 0999 V2000 -2.9448 2.2927 -1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 0.4897 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -0.8411 2.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 -1.5453 0.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 -1.0774 1.9524 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 1.8960 1.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 1.0129 -0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 -0.9276 -2.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 -3.4067 -2.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 -3.9653 0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 2.6567 -0.0633 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1800 1.5932 1.0102 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1041 3.2898 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 2.0330 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 0.7449 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 1.4811 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 0.7777 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 0.7440 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 4.0582 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 4.2911 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 1.1428 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 -0.4289 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2153 0.3523 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 -0.0694 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 -0.8237 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -1.2095 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 -0.1940 1.3709 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8709 0.5490 0.9197 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6852 -1.6570 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 0.5054 -0.6008 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9162 -0.9366 -1.1035 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7038 -1.6489 -0.5114 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0377 -1.2835 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1777 -2.2038 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 -3.1236 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4965 -1.8173 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6243 -2.7509 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 3.4531 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 2.1331 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 1.2285 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 2.7753 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 0.8304 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 2.3194 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 0.2638 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 4.8516 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 3.4069 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 4.5137 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 5.0475 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 3.7878 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 4.8064 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 0.6702 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 -2.1142 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 -0.2091 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7575 0.0916 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7693 -1.5913 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 -2.7139 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 1.1527 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8397 -1.4801 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -1.3035 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -1.6656 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2840 -0.2448 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9473 -1.3243 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9277 -3.2419 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2868 -2.1504 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7207 1.8754 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9782 0.4748 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9759 -0.4458 -2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7632 -0.7886 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3838 -1.8491 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7843 -2.7210 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5576 -2.4556 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4024 -3.7839 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -4.3709 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 22 1 0 0 0 0 3 60 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 24 2 0 0 0 0 6 28 1 0 0 0 0 6 65 1 0 0 0 0 7 30 1 0 0 0 0 7 66 1 0 0 0 0 8 31 1 0 0 0 0 8 67 1 0 0 0 0 9 35 1 0 0 0 0 9 73 1 0 0 0 0 10 35 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 33 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 32 59 1 0 0 0 0 33 34 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 34 64 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > DBMET03558 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UWXZAZRSQQLWKH-NDNDJFMYSA-N/SDF?record_type=3d > CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O > InChI=1S/C27H36O10/c1-4-5-6-7-13-10-17(28)19-15-12-14(8-9-16(15)27(2,3)37-18(19)11-13)25(34)36-26-22(31)20(29)21(30)23(35-26)24(32)33/h10-12,15-16,20-23,26,28-31H,4-9H2,1-3H3,(H,32,33)/t15?,16?,20-,21-,22+,23-,26?/m0/s1 > UWXZAZRSQQLWKH-NDNDJFMYSA-N > C27H36O10 > 520.575 > 520.230847359 > 9 > 73 > -1.0043432988491854 > 55.05461882102677 > 1 > 5 > 0 > 0 > (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-9-carbonyloxy}oxane-2-carboxylic acid > 3.26 > 3.421389484333333 > -3.47 > 1 > -1 > 4 > -1 > 9.341703378859009 > 3.2921771934766557 > -3.686906430456052 > 162.98 > 130.74929999999998 > 8 > 0 > 1.75e-01 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 0 $$$$