Mrv0541 08221314152D          

 12 11  0  0  0  0            999 V2000
    0.9743   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -2.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000508

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
CTENFNNZBMHDDG-UHFFFAOYSA-N

> <FORMULA>
C8H12ClNO2

> <MOLECULAR_WEIGHT>
189.639

> <EXACT_MASS>
189.05565634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957758175416102

> <JCHEM_AVERAGE_POLARIZABILITY>
16.208067763288398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.029550238796553753

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
43.2482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000508

> <NAME>
Dopamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00988

> <DRUG_NAME>
Dopamine

> <CAS_NUMBER>
62-31-7

> <UNII>
7L3E358N9L

$$$$