Mrv1718010211718132D          

 13 12  0  0  0  0            999 V2000
   -1.7846    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -0.2586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  5  9  1  0  0  0  0
  1  2  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002577

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2.ClH/c1-10-5-4-7-2-3-8(11)9(12)6-7;/h2-3,6,10-12H,4-5H2,1H3;1H

> <INCHI_KEY>
JCDRZCWRRLKLTB-UHFFFAOYSA-N

> <FORMULA>
C9H14ClNO2

> <MOLECULAR_WEIGHT>
203.67

> <EXACT_MASS>
203.0713064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.289954773925793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(methylamino)ethyl]benzene-1,2-diol hydrochloride

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.3241027298187683

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.925164459933672

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26837052124877

> <JCHEM_PKA_STRONGEST_BASIC>
10.287088286301246

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
48.0228

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldopamine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002577

> <NAME>
Deoxyepinephrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB13917

> <DRUG_NAME>
Deoxyepinephrine

> <CAS_NUMBER>
62-32-8

> <UNII>
ZV3MG8PAX3

$$$$