151243
  -OEChem-10051720143D

 25 25  0     1  0  0  0  0  0999 V2000
   -3.0495    1.2249   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.6527    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -1.5125    0.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    1.5232    1.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -1.0166   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -0.6709    0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3695   -0.5696   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    0.6950   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.4334    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    0.7720    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    1.1073   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -1.0212    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    0.2492    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.1042   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -0.5927   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -0.8499    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    1.3702   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -2.4236    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -1.3708   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -1.2453    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    2.0994   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -1.6938    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.1410    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    2.5021    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447    1.5566    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  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
> <DATABASE_ID>
DB03380

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1

> <INCHI_KEY>
PQFMNVGMJJMLAE-QMMMGPOBSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.2038

> <EXACT_MASS>
180.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9110587921336657

> <JCHEM_AVERAGE_POLARIZABILITY>
18.560928476432913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxyphenyl)propanamide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.194346581161179

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.42337641463116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.518871395725094

> <JCHEM_PKA_STRONGEST_BASIC>
8.027456876173645

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
48.91940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$