Mrv0541 05041405132D          

 13 13  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  1  0  0  0
  5  9  1  6  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02124

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C=CC=C(C(O)=O)[C@]1([H])N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1

> <INCHI_KEY>
XBTXTLKLSHACSS-WDSKDSINSA-N

> <FORMULA>
C7H9NO3

> <MOLECULAR_WEIGHT>
155.1513

> <EXACT_MASS>
155.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0037991010450441087

> <JCHEM_AVERAGE_POLARIZABILITY>
14.61455703862287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.141823812271412

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.168274002586475

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.539749796930947

> <JCHEM_PKA_STRONGEST_BASIC>
9.384725193804872

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
40.2189

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02124

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01743

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,3s)-Trans-2,3-Dihydro-3-Hydroxyanthranilic Acid

$$$$