7187
  -OEChem-10051722023D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.6672   -0.2683   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.2752   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.9745    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.9676    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    0.3240   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -0.3175   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    1.0910    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -1.0947    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.8850   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    0.8822   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379    0.6491    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -0.6532    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782   -1.3269   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    1.3237   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695   -0.5598   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    0.5560   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.7843   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -0.7870   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    2.0340    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -2.0362    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -1.4980   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.4920   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099    1.2460    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006   -1.2506    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -2.2668   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    2.2637   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -0.9036   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    0.8995   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09096

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
OMPJBNCRMGITSC-UHFFFAOYSA-N

> <FORMULA>
C14H10O4

> <MOLECULAR_WEIGHT>
242.2268

> <EXACT_MASS>
242.057908808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.157789380183168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzoyl benzenecarboperoxoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.946932388

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.16941978800559

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
64.77320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$