Mrv1652309032023512D          

 11 11  0  0  0  0            999 V2000
 9999.8112 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5262 9999.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2433 9999.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9448 9999.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9448 9998.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0921 9999.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3777 9999.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6633 9999.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6632 9998.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3776 9998.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0921 9998.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9  5  1  0  0  0  0
  8  4  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012163

> <DATABASE_NAME>
foodb

> <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>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.1784

> <EXACT_MASS>
153.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.210926868007363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.029550238796553753

> <ALOGPS_LOGS>
-1.31

> <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

> <FOODB_ID>
FDB012163

> <GENERIC_NAME>
Dopamine

$$$$