22298966 -OEChem-10051720123D 38 40 0 1 0 0 0 0 0999 V2000 -1.2986 -0.0020 1.9901 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 0.9792 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -2.4776 -0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 -2.5961 0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -0.0340 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 3.4497 0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 -0.1097 -0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -1.4338 -0.0438 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6964 -1.4663 0.0052 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7360 -0.1037 -0.5990 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0822 1.0746 0.1258 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1429 -0.1954 0.6643 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4918 2.4111 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -0.1098 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -0.0175 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 0.0517 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 0.0113 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0721 0.1482 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7569 0.1074 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 0.1749 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8450 0.1378 -1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6543 -1.6340 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -1.5921 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 -0.0515 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -0.1728 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 1.0876 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 2.4753 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 2.5661 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -2.3353 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -2.4972 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 -0.0674 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 4.2897 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -0.0398 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 0.2018 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 0.2516 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 1.1702 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 -0.4391 -2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7682 -0.3025 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > DB03250 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WGJFWQVWYRZPEP-KABOQKQYSA-N/SDF?record_type=3d > [H][C@]1(CO)O[C@@]([H])(C2=NC3=CC(C)=CC=C3S2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O > InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1 > WGJFWQVWYRZPEP-KABOQKQYSA-N > C14H17NO5S > 311.353 > 311.082743349 > 6 > 38 > -2.665058979701005e-08 > 30.83384608499683 > 1 > 4 > 0 > 1 > (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)oxane-3,4,5-triol > -0.08 > 0.09492791933333347 > -2.35 > 0 > 0 > 3 > 0 > 13.339761311897039 > 12.458929540611996 > 1.6372557755666513 > 103.04 > 74.6903 > 2 > 1 > 1.39e+00 g/l > tetrahydrofolic acid > 0 $$$$