Mrv1652303102016482D          

 12 13  0  0  0  0            999 V2000
   10.6568  -21.8415    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.3713  -21.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859  -21.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8004  -21.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5851  -21.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8401  -22.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0695  -21.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5851  -20.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8004  -20.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859  -20.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3713  -20.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6568  -20.1916    0.0000 O   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 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096001

> <DATABASE_NAME>
bmdb

> <SMILES>
[O]C1=C(O)C=C2NCC(O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1-2,8-9,11-12H,3H2

> <INCHI_KEY>
OHRTXTGCGQYCMB-UHFFFAOYSA-N

> <FORMULA>
C8H8NO3

> <MOLECULAR_WEIGHT>
166.154

> <EXACT_MASS>
166.050418127

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.951122529028371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,6-dihydroxy-2,3-dihydro-1H-indol-5-yl)oxidanyl

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.05080000000000017

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.981926773587372

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.111893475931169

> <JCHEM_PKA_STRONGEST_BASIC>
0.649005025071023

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
55.281

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dihydroxy-2,3-dihydro-1H-indol-5-yloxidanyl

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096001

> <GENERIC_NAME>
Noradrenochrome o-semiquinone

$$$$