Mrv0541 02241214352D          

 11 11  0  0  0  0            999 V2000
   -0.7141   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    0.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13251

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2

> <INCHI_KEY>
QHGUCRYDKWKLMG-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.1784

> <EXACT_MASS>
153.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9863536304023005

> <JCHEM_AVERAGE_POLARIZABILITY>
16.164567357619365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-amino-1-hydroxyethyl)phenol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.32449219793984985

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.277816208683214

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.64449718047148

> <JCHEM_PKA_STRONGEST_BASIC>
8.983439709187925

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
42.4748

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Octopamine

> <SYNONYMS>
Octopamine

$$$$