988
  Mrv0541 02231215092D          

 11 11  0  0  0  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  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
M  END
> <DATABASE_ID>
DB00988

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.21092686800737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
153.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-aminoethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.029550238796553663

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
153.1784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.925186084800895

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.007776384659529

> <JCHEM_PKA_STRONGEST_BASIC>
9.271456202535882

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
43.248200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00988

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dopamine

> <SYNONYMS>
Hydroxytyramin

> <SALTS>
Dopamine Hydrochloride

$$$$