8768
  -OEChem-03032017593D

 16 16  0     0  0  0  0  0  0999 V2000
    2.1556   -1.7301    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    0.9666   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    0.2101    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.1944   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.7760    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.1621   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    0.5778    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    1.1595   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.5456    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -0.5970   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -2.2199   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.9307   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    2.6037    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.6815   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.2850    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    1.9384   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11268

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IBGBGRVKPALMCQ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
[H]C(=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

> <INCHI_KEY>
IBGBGRVKPALMCQ-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.1207

> <EXACT_MASS>
138.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2575622783824517

> <JCHEM_AVERAGE_POLARIZABILITY>
12.865164462048813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxybenzaldehyde

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.0786175173333334

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.884399904920077

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.459808177531965

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3251866246434325

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
36.6038

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(hydroxymethyl)-1-methylindole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$