3125
  -OEChem-05212123553D

 27 27  0     1  0  0  0  0  0999 V2000
   -1.4213    1.3125    1.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    1.7877   -0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.5106    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -0.9122   -0.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -0.5316   -0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9667   -0.8523   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -0.4866   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.3513    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.9618    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.7725   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -1.4193    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.1092   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -1.0825    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    0.1817    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -1.9214   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.3313   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -1.1532    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.1180    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -2.4278    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -0.7835    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -1.9055   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    1.5016   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -2.4076    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    2.0973   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -1.8095    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    2.2752    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    1.4215    0.2102 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
> <DATABASE_ID>
DB16306

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N)(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
NHTGHBARYWONDQ-UHFFFAOYSA-N

> <FORMULA>
C10H13NO3

> <MOLECULAR_WEIGHT>
195.218

> <EXACT_MASS>
195.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004195430862670491

> <JCHEM_AVERAGE_POLARIZABILITY>
19.85099939617725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-1.0558642369962035

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29383753269354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0631347229761277

> <JCHEM_PKA_STRONGEST_BASIC>
9.926935245424286

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
51.8105

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adiphenine

> <JCHEM_VEBER_RULE>
0

$$$$