6961
  -OEChem-10051720013D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.8946    1.6912   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -2.6556   -0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954    1.6893   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -2.6565   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    1.8886    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -1.0357    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    1.8892    0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -1.0349    0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.7192    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.6745    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.7194    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.6742    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.4160   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.3711    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    1.4755   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -1.4310    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    1.4758   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.4306    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.5032   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4558    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    2.2008   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716   -3.1582   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    2.1980   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -3.1593   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02749

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
CYIDZMCFTVVTJO-UHFFFAOYSA-N

> <FORMULA>
C10H6O8

> <MOLECULAR_WEIGHT>
254.1498

> <EXACT_MASS>
254.006267168

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9696637159250736

> <JCHEM_AVERAGE_POLARIZABILITY>
21.347891118438937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,2,4,5-tetracarboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.6035774479999999

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.9337820447367418

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9656530440800761

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
55.082800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$