8677
  -OEChem-10051722533D

 42 45  0     0  0  0  0  0  0999 V2000
   -0.7234   -0.0011    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -0.0010   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -0.0001    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    0.0002   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -1.1308   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -1.1929    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    1.1293    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.1915   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -1.1303   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -1.1923    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153    1.1296    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    1.1920   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    0.0004    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    0.0005   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571    0.4275   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    0.1954    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583   -0.4267    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -0.1946   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519    0.4277   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    0.1956    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0532   -0.4265    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532   -0.1946   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499    0.0007   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    0.0005    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -2.0222   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -2.1398    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    2.0203    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.1381   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -2.0167   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -2.1289    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436    2.0164    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    2.1291   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285    0.7635   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284    0.3489    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308   -0.7630    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.3482   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5946    0.7602   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945    0.3475    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5969   -0.7591    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970   -0.3464   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8360    0.0008   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8359    0.0005    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12794

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H

> <INCHI_KEY>
GPRIERYVMZVKTC-UHFFFAOYSA-N

> <FORMULA>
C24H18

> <MOLECULAR_WEIGHT>
306.408

> <EXACT_MASS>
306.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.408861645061535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
6.914921902

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
101.46660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-quaterphenyl

> <JCHEM_VEBER_RULE>
1

$$$$