2334
  -OEChem-10051719403D

 30 30  0     0  0  0  0  0  0999 V2000
    3.0861    1.3526    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -1.9987   -1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    3.3480   -1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -3.3498    1.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148    1.9977    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -1.3499   -1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    1.4296   -1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -2.1136    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    3.5438    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -3.5427   -1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    2.1125   -1.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.4295    1.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    0.5593    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -0.8270    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    1.3863    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -1.3863    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    0.8268    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -0.5594    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    1.1454    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -1.6934   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.8387   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -2.8387   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    1.6932   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -1.1453    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.7465    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -2.5808   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    4.3229   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -4.3249    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    2.5788    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865   -1.7426   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 11 23  2  0  0  0  0
 12 24  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01681

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

> <INCHI_KEY>
YDSWCNNOKPMOTP-UHFFFAOYSA-N

> <FORMULA>
C12H6O12

> <MOLECULAR_WEIGHT>
342.1688

> <EXACT_MASS>
341.985925656

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.95411546802533

> <JCHEM_AVERAGE_POLARIZABILITY>
26.80289773342094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,2,3,4,5,6-hexacarboxylic acid

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-0.08125673600000012

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-6

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.1357452451510046

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.27215603604194016

> <JCHEM_POLAR_SURFACE_AREA>
223.79999999999995

> <JCHEM_REFRACTIVITY>
69.5952

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$