71098 -OEChem-10051720233D 24 24 0 1 0 0 0 0 0999 V2000 1.7271 -1.5966 -0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -0.6209 -0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -1.1874 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.4946 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 1.0053 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 0.6553 -0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3513 0.5693 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 1.4425 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -0.6940 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -0.7832 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 1.0403 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -1.0962 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 -0.2290 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 2.0908 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 0.5639 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 0.8245 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.4318 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.3754 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 1.4097 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 2.4746 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 1.7199 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 -2.0874 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -2.5357 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 -1.5256 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END > DB03839 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OUYCCCASQSFEME-MRVPVSSYSA-N/SDF?record_type=3d > N[C@H](CC1=CC=C(O)C=C1)C(O)=O > InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 > OUYCCCASQSFEME-MRVPVSSYSA-N > C9H11NO3 > 181.1885 > 181.073893223 > 4 > 24 > -0.009593146209001091 > 18.05508871589717 > 1 > 3 > 0 > 0 > (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid > -2.39 > -1.4885940366836234 > -1.37 > 0 > 0 > 1 > 0 > 9.792157836784154 > 1.9998472511533614 > 9.185299922384795 > 83.55 > 47.09720000000001 > 3 > 1 > 7.67e+00 g/l > biotin > 0 $$$$