Mrv0541 02241203502D          

 11 11  0  0  0  0            999 V2000
   14.1971   -8.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7846   -9.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1971   -6.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0221   -6.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9596   -7.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7846   -7.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9596   -9.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5471   -8.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346   -6.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5471   -9.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7221   -8.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00614

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2

> <INCHI_KEY>
PQPXZWUZIOASKS-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9991726155925466

> <JCHEM_AVERAGE_POLARIZABILITY>
15.251665329224341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.47286177

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.081933190682726

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
43.6482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00614

> <NAME>
Dopamine quinone

> <UNII>
CF3WT5K23D

$$$$