6441712 -OEChem-03141916583D 58 59 0 1 0 0 0 0 0999 V2000 1.9208 -1.0126 -3.6675 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 1.0067 1.3333 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 -1.6596 -1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 1.1689 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 4.9972 0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 2.9274 -0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -1.0941 3.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -0.2934 2.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -1.3834 0.0819 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5625 0.1116 0.1854 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5318 -1.9646 -0.4779 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0267 0.1423 0.6510 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6165 -1.2374 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 -1.6748 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -3.1216 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 2.6781 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 3.7012 1.1316 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1960 -3.8648 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -3.3412 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 3.3903 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -2.7401 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -2.2225 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 2.0219 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -1.1118 2.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 1.0756 -2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 2.0459 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 0.1535 -2.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 1.1238 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 0.1777 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -1.8000 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 0.5705 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 -3.0506 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 0.3261 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 -1.7798 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5634 -1.1679 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -1.2235 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -1.1559 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5555 -2.0329 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 1.1289 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -3.6087 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 3.0102 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 2.6722 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 3.7766 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 -4.9013 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 -2.6104 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -4.1733 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 2.6262 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 4.2901 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 -3.4970 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 -1.9188 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 5.1895 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 -1.8411 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -3.0569 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 1.0635 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 2.7834 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 1.1454 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.3632 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -0.5347 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 38 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 0 0 0 0 5 17 1 0 0 0 0 5 51 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 57 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 58 1 0 0 0 0 M END > DB11425 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KFUDFIMHDRJVLV-OZCLATTGSA-N/SDF?record_type=3d > O[C@H](COC1=CC(Cl)=CC=C1)CS[C@@H]1[C@@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC(O)=O > InChI=1S/C21H29ClO6S/c22-14-6-5-7-16(10-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)8-3-1-2-4-9-20(26)27/h1,3,5-7,10,15,17-19,21,23-25H,2,4,8-9,11-13H2,(H,26,27)/b3-1-/t15-,17-,18-,19+,21+/m1/s1 > KFUDFIMHDRJVLV-OZCLATTGSA-N > C21H29ClO6S > 444.97 > 444.1373375 > 6 > 58 > 47.634873094446334 > 1 > 4 > 0 > 1 > (5Z)-7-[(1R,2S,3S,5R)-2-{[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl}-3,5-dihydroxycyclopentyl]hept-5-enoic acid > 3.15 > 2.5082076083333336 > -4.29 > 0 > 2 > -1 > 13.906328551071102 > 4.306106520062953 > -2.879757823235538 > 107.22000000000001 > 114.7512 > 12 > 1 > 2.29e-02 g/l > [(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate > 0 $$$$