Mrv1652303102016482D          

 12 13  0  0  0  0            999 V2000
   14.7922  -21.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639  -20.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7176  -19.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6313  -19.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8244  -18.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4119  -18.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5869  -18.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1744  -17.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1744  -18.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3494  -18.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5869  -19.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4119  -19.6159    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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096002

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1CN=C2CC(=O)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1,8,12H,2-3H2

> <INCHI_KEY>
PTQNKGWWIYGAAE-UHFFFAOYSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.1461

> <EXACT_MASS>
165.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.370544876801214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3,5,6,7-tetrahydro-2H-indole-5,6-dione

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
0.2624895803333334

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.915260894343536

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63918842278865

> <JCHEM_PKA_STRONGEST_BASIC>
4.621482470487592

> <JCHEM_POLAR_SURFACE_AREA>
66.73

> <JCHEM_REFRACTIVITY>
41.5424

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3,7-dihydro-2H-indole-5,6-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096002

> <GENERIC_NAME>
Noradrenochrome

$$$$