6047 -OEChem-10051719323D 25 25 0 1 0 0 0 0 0999 V2000 2.5189 -2.0482 0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -1.4781 -1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -0.0382 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -1.3470 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5526 1.3806 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 0.9726 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 0.6704 -0.2586 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1315 0.6987 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -0.5593 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 1.7113 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -0.8120 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 -0.8068 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 1.4588 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 0.1972 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 0.3973 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 2.0279 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 0.9952 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -1.3472 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 2.6960 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 2.2536 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 2.3851 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 1.1480 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 -2.0445 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -2.4283 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 0.7730 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 M END > DB01235 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WTDRDQBEARUVNC-LURJTMIESA-N/SDF?record_type=3d > N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O > InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 > WTDRDQBEARUVNC-LURJTMIESA-N > C9H11NO4 > 197.1879 > 197.068807845 > 5 > 25 > -0.01386842551352141 > 18.90987044668941 > 1 > 4 > 0 > 0 > (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid > -2.32 > -1.7921814507627933 > -1.78 > 0 > 0 > 1 > 0 > 9.686049362161093 > 1.650696949850563 > 9.055027392905787 > 103.77999999999999 > 49.07810000000001 > 3 > 1 > 3.30e+00 g/l > tetrahydrofolic acid > 0 $$$$