Mrv1718010211718082D          

 12 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
  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>
DB13917

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
NGKZFDYBISXGGS-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.290375582591437

> <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

> <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>
12.925164459933665

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26837052124877

> <JCHEM_PKA_STRONGEST_BASIC>
10.287088286301246

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13917

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxyepinephrine

> <SYNONYMS>
1-(3,4-dihydroxyphenyl)-2-methylaminoethane; 3,4-dihydroxy-N-methylphenethylamine; 4-(2-methylamino-ethyl)-benzene-1,2-diol; 4-(2-methylaminoethyl)pyrocatechol; Deoxyephinephrine; Desoxyepinephrine; Epinin; Epinine; Epyamine; N-methyl-3,4-dihydroxyphenethylamine; N-methyldopamine

> <SALTS>
Deoxyepinephrine hydrochloride

$$$$