6989215 -OEChem-10051720493D 26 26 0 1 0 0 0 0 0999 V2000 1.3874 2.4374 -0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 0.1437 2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -1.5998 -1.0192 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9823 -2.0257 1.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -0.7124 -0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 0.8707 0.4311 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3024 1.0480 -0.4596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2406 0.2303 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1389 0.5760 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.5783 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 0.1546 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -1.2785 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 0.1434 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -0.2803 -1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -0.2858 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 0.9549 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 0.3523 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 0.8710 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 0.3699 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 1.8456 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 0.9225 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 0.1535 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 2.7904 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -0.6122 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 0.4714 2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -0.9701 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > DB06262 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QXWYKJLNLSIPIN-JGVFFNPUSA-N/SDF?record_type=3d > N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O > InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1 > QXWYKJLNLSIPIN-JGVFFNPUSA-N > C9H11NO5 > 213.189 > 213.063722458 > 6 > 26 > 19.847685091810238 > 1 > 5 > 0 > 0 > (2S,3R)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid > -2.37 > -2.7110136124904325 > -1.14 > 0 > 1 > 0 > 9.384501138977436 > 1.4644187863117786 > 8.715370201253013 > 124.01 > 50.285599999999995 > 3 > 1 > 1.53e+01 g/l > (2S,3R)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid > 0 $$$$