68310
  -OEChem-10051722173D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.8606    0.2826   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    2.1367    0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.3784    0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -1.9959    1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -0.8386   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    0.4855    0.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5827    1.4287   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    0.9449   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    1.3335    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    0.1213   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    1.0566    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.8868    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -0.3256   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -1.9705    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.0571    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -3.2248   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.4152    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.5577   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    2.4350   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -0.9434   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    1.9773    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.1807   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.1917    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -0.9713   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -4.0461    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -3.4827   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -3.0773   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481    0.6915   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -0.0174    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11102

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CAHKINHBCWCHCF-JTQLQIEISA-N/SDF?record_type=3d

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
CAHKINHBCWCHCF-JTQLQIEISA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.2252

> <EXACT_MASS>
223.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.253871389102308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.5928963343333332

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504642405543471

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6702334878899947

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9831535533841467

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
56.541000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-L-tyrosine

> <JCHEM_VEBER_RULE>
0

$$$$