441350 -OEChem-05212123543D 27 27 0 1 0 0 0 0 0999 V2000 -1.4221 1.3118 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 1.7878 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 0.5109 0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3727 -0.9120 -0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 -0.5316 -0.0113 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9664 -0.8518 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.4863 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -1.3519 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 0.9617 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 0.7724 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -1.4191 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 1.1089 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -1.0825 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 0.1814 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -1.9207 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -0.3305 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7186 -1.1543 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -1.1188 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -2.4283 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1085 -0.7837 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 -1.9051 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 1.5016 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -2.4072 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 2.0969 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -1.8095 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 2.2745 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 1.4217 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 9 2 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 M END > DB00765 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NHTGHBARYWONDQ-JTQLQIEISA-N/SDF?record_type=3d > C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O > InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 > NHTGHBARYWONDQ-JTQLQIEISA-N > C10H13NO3 > 195.2151 > 195.089543287 > 4 > 27 > -0.004195430862670491 > 19.6724770270366 > 1 > 3 > 0 > 0 > (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid > -1.91 > -1.0558642369962035 > -1.90 > 0 > 0 > 1 > 0 > 9.29383753269354 > 2.0631347229761277 > 9.926935245424286 > 83.55000000000001 > 51.8105 > 3 > 1 > 2.48e+00 g/l > adiphenine > 0 $$$$