3335
  -OEChem-10051722003D

 33 34  0     0  0  0  0  0  0999 V2000
    2.6782    2.1539   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721   -0.5121    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -2.0593   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.6940    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.1590    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.1805    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    0.9851    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.1216    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -0.6190    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.7509   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -0.8902    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    1.4796   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.2846   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -0.2680   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -0.2465    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   -0.5388   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -0.5174    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -0.8902   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   -0.6636   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -0.7721    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -0.8049   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.4650    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    2.7854   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -1.9252    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    2.3093   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    0.8761   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.9033    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -0.1739   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.1356    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -0.6527   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -0.6146    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0857   -0.8746   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.2841    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08981

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)

> <INCHI_KEY>
ZPAKPRAICRBAOD-UHFFFAOYSA-N

> <FORMULA>
C16H14O3

> <MOLECULAR_WEIGHT>
254.2806

> <EXACT_MASS>
254.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983445810896996

> <JCHEM_AVERAGE_POLARIZABILITY>
27.470579483696106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[1,1'-biphenyl]-4-yl}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.002981443666666

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.874553731758596

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.219627482058849

> <JCHEM_PKA_STRONGEST_BASIC>
-7.454900028981267

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
72.49029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$