Mrv1652305271900002D          

 12 12  0  0  0  0            999 V2000
   10.0974   -6.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974   -5.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8064   -6.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3713   -6.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8064   -5.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3713   -5.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5283   -6.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6623   -6.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5283   -5.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373   -6.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404   -6.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373   -5.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022678

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2

> <INCHI_KEY>
DIVDFFZHCJEHGG-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3

> <MOLECULAR_WEIGHT>
169.1778

> <EXACT_MASS>
169.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.026691547451833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-aminoethyl)benzene-1,2,4-triol

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.15399320862122998

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.204506395147074

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.85131217970219

> <JCHEM_PKA_STRONGEST_BASIC>
9.174759393668817

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
45.229099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxydopamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022678

> <GENERIC_NAME>
6-Hydroxydopamine

$$$$