446101 -OEChem-10051719433D 34 34 0 1 0 0 0 0 0999 V2000 2.3460 1.9504 -0.0368 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 -2.0977 -1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 0.3609 -0.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -0.2876 1.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -2.7245 1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 -3.8265 -0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 2.0711 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 1.9081 0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 2.6571 -1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 2.3121 1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 0.3699 -0.4909 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 0.2184 0.6666 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7614 -0.1035 -0.5233 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5352 -0.3963 0.4702 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7696 -1.5906 -0.8952 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4593 -1.8724 0.0445 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6302 -2.4959 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 1.4588 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 2.0883 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 1.2974 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 0.4338 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 -0.3488 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -1.6665 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 -2.1649 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 -2.4960 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 -2.1986 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 0.1291 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 -1.1481 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -3.5790 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -4.3812 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 2.7818 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 2.6352 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 1.3207 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 1.4083 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 16 1 0 0 0 0 5 29 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 7 34 1 0 0 0 0 8 18 2 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > DB01872 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WHCJUIFHMJFEFZ-UIAUGNHASA-N/SDF?record_type=3d > CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O > InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1 > WHCJUIFHMJFEFZ-UIAUGNHASA-N > C8H15NO9S > 301.271 > 301.046751773 > 8 > 34 > -1.000037056346495 > 25.949935776389268 > 1 > 5 > 0 > 0 > [(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid > -2.04 > -4.920668676521459 > -0.85 > 0 > -1 > 1 > -1 > 11.463895971777568 > -2.033588192867923 > -1.3884257447108823 > 162.62 > 57.0165 > 4 > 1 > 4.29e+01 g/l > tetrahydrofolic acid > 0 $$$$