TYB
  Mrv0541 02231217192D          

 13 13  0  0  0  0            999 V2000
    0.0933    1.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.8333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    1.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  2  0  0  0  0
  5  6  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
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03978

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03978

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03134

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tyrosinal

$$$$