445494 -OEChem-10051721113D 25 25 0 1 0 0 0 0 0999 V2000 2.9550 0.8471 -1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 1.3802 0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 -1.4126 0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 -0.7633 -0.1643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5190 -1.0081 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.4617 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 0.7300 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 0.8368 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -1.2686 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 1.3419 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -0.7634 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 0.5418 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 -1.2453 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 -0.5796 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -2.0871 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 1.2141 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 -0.9762 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 -1.2451 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.4675 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -2.2853 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 2.3575 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 -1.3861 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 0.9349 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 1.7095 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 2.3189 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 7 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > DB07910 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IFTWVTAUEXLCHB-QMMMGPOBSA-N/SDF?record_type=3d > [H][C@](N)(CC1=CC=CC=C1)C(O)O > InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1 > IFTWVTAUEXLCHB-QMMMGPOBSA-N > C9H13NO2 > 167.205 > 167.094628665 > 3 > 25 > 0.9843096763930342 > 17.984677392172816 > 1 > 3 > 0 > 1 > (2S)-2-amino-3-phenylpropane-1,1-diol > 0.01 > 0.39311657333333316 > -1.11 > 0 > 1 > 1 > 1 > 13.813499822319109 > 11.852498051914166 > 8.797910526080434 > 66.48 > 46.278800000000004 > 3 > 1 > 1.30e+01 g/l > biotin > 0 $$$$