6993635 -OEChem-10051720003D 26 26 0 1 0 0 0 0 0999 V2000 -2.2452 1.6272 -0.5569 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9251 1.1696 1.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 -1.0758 -0.4260 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0336 -1.0063 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -0.6307 0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3711 -0.7427 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.4925 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -1.7416 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 0.7356 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 0.8713 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -1.4986 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 -0.2601 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 2.0596 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -0.4652 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -2.0697 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -1.2083 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 -0.8735 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 -2.0887 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 -0.5990 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 1.2651 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -2.7085 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -2.2737 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -0.0838 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 2.0587 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 2.8643 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 2.2940 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > DB02685 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JZRBSTONIYRNRI-VIFPVBQESA-N/SDF?record_type=3d > CC1=CC=CC(C[C@H](N)C(O)=O)=C1 > InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 > JZRBSTONIYRNRI-VIFPVBQESA-N > C10H13NO2 > 179.2157 > 179.094628665 > 3 > 26 > -0.0034881043461153505 > 19.34312772481075 > 1 > 2 > 0 > 0 > (2S)-2-amino-3-(3-methylphenyl)propanoic acid > -1.27 > -0.6708283876324205 > -1.95 > 0 > 0 > 1 > 0 > 2.5799815969362534 > 9.45117431522346 > 63.32 > 50.1575 > 3 > 1 > 1.99e+00 g/l > tetrahydrofolic acid > 0 $$$$