81831 -OEChem-10051719543D 29 28 0 0 0 0 0 0 0999 V2000 3.2886 0.0130 0.1274 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 -0.0063 -0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 -2.4406 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 2.4446 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -0.2027 -1.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -1.1639 0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 1.3460 0.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 0.0054 -0.8327 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 0.0019 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 0.0076 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -1.2515 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 1.2535 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 0.0004 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -0.0073 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -0.8159 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 0.9042 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -0.8620 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 -1.2975 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -1.2736 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 1.2700 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 1.3060 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -0.8815 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 0.8870 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 0.8674 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -0.9142 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 0.0020 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -2.5567 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 2.4016 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 -1.1044 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > DB02371 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JOCBASBOOFNAJA-UHFFFAOYSA-N/SDF?record_type=3d > OCC(CO)(CO)NCCS(O)(=O)=O > InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) > JOCBASBOOFNAJA-UHFFFAOYSA-N > C6H15NO6S > 229.251 > 229.062007907 > 7 > 29 > -0.08042348244141806 > 21.219814129173315 > 1 > 5 > 0 > 0 > 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid > -2.33 > -4.477794652018752 > -0.98 > 0 > 0 > 0 > 0 > 14.15741686022528 > -1.5262479191795773 > 8.058197403816658 > 127.09 > 47.816399999999994 > 7 > 1 > 2.40e+01 g/l > tetrahydrofolic acid > 0 $$$$