129627137 -OEChem-08081911223D 76 80 0 1 0 0 0 0 0999 V2000 4.9521 -0.2449 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 -0.6808 0.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 -2.2446 1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -3.1573 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6041 0.6378 1.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 1.3416 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2261 2.4057 -0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 1.4336 -2.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.6169 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -0.5397 2.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -1.5621 -0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 2.5481 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 -1.3907 1.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3242 -2.1764 0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9039 -0.2266 0.2810 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2909 -1.2467 -0.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8180 0.5798 -0.4252 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1350 -0.4342 0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2990 -1.6993 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4151 1.4939 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 0.7914 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 1.9700 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 2.0012 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -2.7978 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 1.4826 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 2.6604 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 1.8401 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 2.5964 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 -2.6619 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 3.2911 2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 3.2468 2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 0.7401 -2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 1.4934 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 0.3860 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 0.7583 -3.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2445 -1.7212 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 -1.1797 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 -2.3754 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3376 -1.2925 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3194 -2.4882 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0232 -1.9467 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 -0.0148 3.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8293 -1.0439 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8831 -2.7044 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6390 -0.6041 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -1.8508 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 1.1908 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 -0.2028 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -1.9261 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -2.5543 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 1.5481 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 0.4866 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8062 -2.5930 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 -3.6420 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 0.9801 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 -1.3292 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -3.0233 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 -3.6340 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6297 3.0150 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 2.9323 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 2.6311 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 -3.6290 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 -2.4334 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 3.7986 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.7341 3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 0.4569 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 1.7812 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -0.1835 -4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8606 0.4723 -3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 -2.7851 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9494 -0.8963 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8543 -2.9911 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1052 -2.0334 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7650 0.7665 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 0.4602 3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 -0.8089 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 53 1 0 0 0 0 4 14 1 0 0 0 0 4 54 1 0 0 0 0 5 15 1 0 0 0 0 5 55 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 20 1 0 0 0 0 7 59 1 0 0 0 0 8 20 2 0 0 0 0 9 29 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 42 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 11 56 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 60 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 32 2 0 0 0 0 26 30 1 0 0 0 0 27 33 2 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 41 1 0 0 0 0 39 71 1 0 0 0 0 40 41 2 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > DBMET02722 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PUVQFGCELBOSRN-VWRHRJFVSA-N/SDF?record_type=3d > COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O > InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17?,25-,26-,27+,28-,30?/m0/s1 > PUVQFGCELBOSRN-VWRHRJFVSA-N > C30H34N2O10 > 582.606 > 582.221345303 > 11 > 76 > 59.9837659079434 > 0 > 6 > 0 > 0 > (2S,3S,4S,5R)-6-{[1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 2.01 > -0.49813857434871345 > -3.83 > 1 > 5 > 0 > 12.226697863652037 > 3.072529469353971 > 8.674050588078407 > 171.96 > 147.91840000000008 > 13 > 0 > 8.69e-02 g/l > (2S,3S,4S,5R)-6-{[1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$