46782915 -OEChem-12161913373D 60 63 0 1 0 0 0 0 0999 V2000 4.7397 -2.8539 -2.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3340 -3.6285 -0.2314 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 -0.1015 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -0.1136 -0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4979 -1.5793 -2.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 -2.1791 -1.3408 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7078 -0.2508 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 1.5229 0.7694 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1072 0.1400 2.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 -0.5907 2.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 0.3695 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 1.0717 0.6770 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8779 1.0952 1.2733 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5834 0.0863 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 0.7025 2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 1.8208 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 1.8515 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8334 -0.6101 -1.6723 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3217 -0.8292 -1.7204 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7397 -0.1007 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3560 -0.7058 -0.2366 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6311 0.1200 -0.7413 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5211 0.1725 0.6941 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4359 2.5721 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 2.5978 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 0.6662 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -0.6641 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 3.3053 -2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 3.3154 -1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -0.8603 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 -0.4341 1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8147 -0.1409 2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 -1.9532 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6472 -1.5272 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 -2.2867 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 1.8401 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 1.8099 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -0.2061 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 -0.8443 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 0.0122 3.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 1.6009 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0841 0.3745 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -0.7064 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3589 -1.7534 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 1.1613 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6961 1.2440 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 2.6001 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 2.6250 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -0.3741 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5505 -1.5921 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -0.8635 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 3.8728 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 3.8870 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 -0.6194 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 0.1485 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1411 -1.5038 -3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -2.2634 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0552 -0.4235 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 -1.7730 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3208 -0.0612 3.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 35 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 56 1 0 0 0 0 6 19 1 0 0 0 0 6 57 1 0 0 0 0 7 21 1 0 0 0 0 7 58 1 0 0 0 0 8 26 2 0 0 0 0 9 32 1 0 0 0 0 9 60 1 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 32 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 33 1 0 0 0 0 30 54 1 0 0 0 0 31 34 2 0 0 0 0 31 55 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 M END > DBMET02918 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IFPBIAXQORQOIY-YCLZVOKTSA-N/SDF?record_type=3d > [H][C@@]1(O)[C@]([H])(O)[C@]([H])(OC(=O)N(C)[C@@]2([H])CC[C@@]([H])(C3=CC(Cl)=C(Cl)C=C3)C3=CC=CC=C23)OC([H])(C(O)=O)[C@@]1([H])O > InChI=1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20-,21?,23-/m0/s1 > IFPBIAXQORQOIY-YCLZVOKTSA-N > C24H25Cl2NO8 > 526.36 > 525.0957222 > 7 > 60 > -0.9998112735325008 > 51.19281818308211 > 1 > 4 > 0 > 0 > (3S,4S,5S,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 2.93 > 3.284845773333334 > -3.93 > 0 > -1 > 4 > -1 > 12.210832603751728 > 3.291484437326982 > -3.6869315076809177 > 136.76000000000002 > 124.45999999999994 > 5 > 0 > 6.23e-02 g/l > (3S,4S,5S,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$