4766 -OEChem-10061700173D 39 42 0 0 0 0 0 0 0999 V2000 -0.2211 2.2197 -1.7688 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.5916 -1.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 2.5469 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 2.7432 -2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 -2.8381 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -3.1152 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 0.0913 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 1.3508 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 2.5506 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -0.7002 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 -0.7752 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 1.4166 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 3.8022 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 -1.7456 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -1.9119 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -0.3740 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 -0.4257 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 2.6688 2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 3.8525 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 -2.4634 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -2.6977 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -1.0919 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.2115 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 -2.1365 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -2.3474 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 0.5143 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 4.7095 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 -2.0134 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -2.2020 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 0.4326 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.4580 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 2.7250 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 4.8132 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -3.2747 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 -3.5772 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -0.8318 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -0.9326 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 -3.5225 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -3.8587 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 5 24 1 0 0 0 0 5 38 1 0 0 0 0 6 25 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 23 2 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 M END > DB13212 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BELBBZDIHDAJOR-UHFFFAOYSA-N/SDF?record_type=3d > OC1=CC=C(C=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1 > InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H > BELBBZDIHDAJOR-UHFFFAOYSA-N > C19H14O5S > 354.38 > 354.056194725 > 4 > 39 > 34.899275171660136 > 1 > 2 > 0 > 1 > 3,3-bis(4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione > 3.15 > 4.108691931666667 > -4.29 > 0 > 4 > 0 > 9.758438605780222 > 9.156378592054773 > -5.959882676817899 > 83.83 > 94.1168 > 2 > 1 > 1.80e-02 g/l > phenol red > 0 $$$$