3022
  -OEChem-10051720203D

 27 29  0     0  0  0  0  0  0999 V2000
    0.0001   -0.6641    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166   -1.9035   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -1.9036   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -2.6379    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -2.6380    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.4822    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    1.4822    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.1446    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    0.1446    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.2891    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -0.2891    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    2.4661    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    2.4662   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.7062   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.7061   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    2.0603   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.6966    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -1.6967   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    3.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691    3.5230   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.4594   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    0.4593   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    2.8125   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.8124   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -2.8591   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385   -2.8591   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03682

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=CC2=C1OC1=C2C=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)

> <INCHI_KEY>
HBBGSNOHAGNQRQ-UHFFFAOYSA-N

> <FORMULA>
C14H8O5

> <MOLECULAR_WEIGHT>
256.2103

> <EXACT_MASS>
256.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9970625310930201

> <JCHEM_AVERAGE_POLARIZABILITY>
24.7933701725374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-6,10-dicarboxylic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.466412913

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.595915749797386

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9869447673278184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0767872415191357

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
65.7392

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$