Mrv1652303102016472D          

 14 15  0  0  1  0            999 V2000
   12.9563  -12.4297    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   13.6708  -12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3854  -12.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0999  -12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8845  -12.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3689  -11.6047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8845  -10.9374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0999  -11.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3854  -10.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708  -11.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563  -10.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1939  -11.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6063  -10.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6064  -12.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
  6 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095971

> <DATABASE_NAME>
bmdb

> <SMILES>
[O]C1=C(O)C=C2N[C@H](CC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10,12H,1H2,(H,13,14)/t6-/m1/s1

> <INCHI_KEY>
YHAPBGUGQAHLME-ZCFIWIBFSA-N

> <FORMULA>
C9H8NO4

> <MOLECULAR_WEIGHT>
194.1641

> <EXACT_MASS>
194.045332749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.111933224809608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2-carboxy-6-hydroxy-2,3-dihydro-1H-indol-5-yl]oxidanyl

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.6101999999999997

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.150245268106089

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0841756577883355

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2954218802517934

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
59.90340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-carboxy-6-hydroxy-2,3-dihydro-1H-indol-5-yloxidanyl

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095971

> <GENERIC_NAME>
Dopachrome o-semiquinone

$$$$