Mrv0541 09041212542D          

 11 10  0  0  0  0            999 V2000
    0.8574    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002213

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO.ClH/c9-6-5-7-1-3-8(10)4-2-7;/h1-4,10H,5-6,9H2;1H

> <INCHI_KEY>
RNISDHSYKZAWOK-UHFFFAOYSA-N

> <FORMULA>
C8H12ClNO

> <MOLECULAR_WEIGHT>
173.64

> <EXACT_MASS>
173.060741718

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971308289987918

> <JCHEM_AVERAGE_POLARIZABILITY>
15.328989900295769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)phenol hydrochloride

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6797131598312175

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.410817992116419

> <JCHEM_PKA_STRONGEST_BASIC>
9.663317955732815

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
41.2673

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002213

> <NAME>
Tyramine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08841

> <DRUG_NAME>
Tyramine

> <CAS_NUMBER>
60-19-5

> <UNII>
Z5KDH3H147

$$$$