11988953 -OEChem-10051722423D 60 62 0 1 0 0 0 0 0999 V2000 -3.5191 0.1962 1.1693 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -1.1141 -2.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8957 -3.4153 -1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 -3.0510 -0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 0.2442 2.1993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 2.6394 -1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 -2.0702 -0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -1.2018 -0.8330 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3992 -2.1079 -1.0663 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5454 0.2226 -0.3775 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3392 -2.2349 0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8808 -0.8886 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3314 1.1231 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8493 -1.0433 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 0.7728 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 2.2849 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 1.5883 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 2.7521 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 3.1004 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 1.1958 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 3.6407 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9013 0.3192 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 3.8447 -2.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -0.7401 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 0.5983 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 -1.5476 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 -0.2093 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -1.2822 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1572 -1.4569 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8412 -2.1595 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -1.6949 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -1.7806 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 0.6564 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -2.7854 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4124 -0.3707 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7317 -1.6201 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -1.5455 2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.1277 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5976 -0.7289 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 -3.3261 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9181 -2.5676 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 4.0159 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.6402 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 2.0821 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 0.7453 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 4.0930 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 3.0882 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 4.4634 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 3.9704 -3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 4.7199 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 3.7797 -3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.9950 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 1.4272 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 -2.3850 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2521 0.0150 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7705 -1.5444 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0549 -0.3992 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2328 -2.0924 -2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 -3.2248 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 -1.7207 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 39 1 0 0 0 0 3 9 1 0 0 0 0 3 40 1 0 0 0 0 4 11 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > DB12214 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WHSOLWOTCHFFBK-ZQGJOIPISA-N/SDF?record_type=3d > CCOC1=CC=C(CC2=CC([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C=C2C)C=C1 > InChI=1S/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1 > WHSOLWOTCHFFBK-ZQGJOIPISA-N > C23H30O6S > 434.55 > 434.17630986 > 6 > 60 > 47.56671534849312 > 1 > 4 > 0 > 1 > (2S,3R,4R,5S,6R)-2-{5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl}-6-(hydroxymethyl)thiane-3,4,5-triol > 2.57 > 2.276265767 > -3.93 > 1 > 3 > 0 > 13.892472031463633 > 12.854197829063242 > -2.7999287872573007 > 99.38000000000001 > 117.91489999999997 > 7 > 1 > 5.13e-02 g/l > (2S,3R,4R,5S,6R)-2-{5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl}-6-(hydroxymethyl)thiane-3,4,5-triol > 0 $$$$