13099
  -OEChem-10051722473D

 34 35  0     0  0  0  0  0  0999 V2000
    5.5402   -0.8638   -0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    0.8642   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    1.3600    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   -1.3597    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.0478    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.0480    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    1.2582    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    1.0699   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -1.0702   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -1.2585    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.2328    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -0.2330    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.3507    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    0.9773   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -0.9776   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -1.3509    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    0.3294    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -0.3292    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9711   -0.8968   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9710    0.8974   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    2.1465    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    2.0242   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -2.0245   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -2.1467    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    2.3012    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    1.8713   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485   -1.8716   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -2.3014    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -0.6592    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3469   -0.1956   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821   -1.9080   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2819    1.9087   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3760    0.6602    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473    0.1962   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  2  0  0  0  0
  9 23  1  0  0  0  0
 10 16  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
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 11 17  1  0  0  0  0
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 12 18  1  0  0  0  0
 13 25  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
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12475

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3

> <INCHI_KEY>
BKRIRZXWWALTPU-UHFFFAOYSA-N

> <FORMULA>
C16H14O4

> <MOLECULAR_WEIGHT>
270.284

> <EXACT_MASS>
270.089208931

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.354800826279856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4'-dimethyl [1,1'-biphenyl]-4,4'-dicarboxylate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.627425106

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.582520697729596

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
75.2448

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dimethyl [1,1'-biphenyl]-4,4'-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$