445993
  -OEChem-10051720263D

 23 23  0     1  0  0  0  0  0999 V2000
   -4.1216   -0.5202    0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -1.4651    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.2233    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.7304   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    0.4799    0.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1890    0.4000   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.8840   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.3750    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -1.1930   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    1.0660    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -0.9942    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -0.2182    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    1.7876   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.1706   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    0.7856    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -1.6524   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    2.3786    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.1967   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    1.8296    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -1.6621    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    1.1057    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    2.2204    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916   -1.4505    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  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
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03978

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1

> <INCHI_KEY>
DXGAIOIQACHYRK-QMMMGPOBSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8242526406063513

> <JCHEM_AVERAGE_POLARIZABILITY>
17.219039945546083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.4778998398167425

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.510658766714009

> <JCHEM_PKA_STRONGEST_BASIC>
7.680601749370088

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
46.17180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$