Mrv0541 02231219522D          

 14 15  0  0  1  0            999 V2000
   31.4505  -10.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8073   -9.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8073  -10.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4505   -9.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7314   -9.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2129   -9.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.7314  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0379   -9.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5218   -9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5218  -10.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9508   -9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9508  -10.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2364   -9.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2364  -10.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023297

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)[C@@H]1CC2=CC(O)=C(O)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/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-/m0/s1

> <INCHI_KEY>
JDWYRSDDJVCWPB-LURJTMIESA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.44620378439588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5,6-dihydroxy-2,3-dihydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
-0.9458621457375678

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.706612328861542

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.159346987053667

> <JCHEM_PKA_STRONGEST_BASIC>
1.9881428552886438

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
49.35310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclodopa

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023297

> <GENERIC_NAME>
Leucodopachrome

$$$$