Mrv1652303102016462D          

 13 14  0  0  0  0            999 V2000
   14.9403  -18.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272  -19.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4134  -20.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6598  -20.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883  -21.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1078  -19.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827  -19.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702  -19.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0452  -19.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827  -18.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702  -17.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1078  -18.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5203  -19.1181    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
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB029199

> <DATABASE_NAME>
foodb

> <SMILES>
CN1CC(O)C2=CC(=O)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3

> <INCHI_KEY>
RPHLQSHHTJORHI-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.1727

> <EXACT_MASS>
179.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.251574738834343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.31307499066666655

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.092155605532412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6240891513198132

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
48.556000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adrenochrome

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029199

> <GENERIC_NAME>
Adrenochrome

$$$$