6623
  -OEChem-02092015343D

 33 34  0     0  0  0  0  0  0999 V2000
    4.7037    1.7341   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727    1.7597    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -1.3899   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.5641   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -0.5160    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -2.3587    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -2.3626   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    0.3250   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    0.3329    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -0.6812    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -0.6691   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.0973   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.1115    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.0911    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    0.1096   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    0.9805   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.9999    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -3.0984    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -1.8287    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -2.9165    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347   -2.9802   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -3.0575   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.8360   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.4367   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.4336    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -1.3571    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -1.3369   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    1.7871   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    1.8023    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -0.0041    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.0196   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    2.2917   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    2.3170    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 32  1  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06973

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

> <INCHI_KEY>
IISBACLAFKSPIT-UHFFFAOYSA-N

> <FORMULA>
C15H16O2

> <MOLECULAR_WEIGHT>
228.2863

> <EXACT_MASS>
228.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0024778214922050717

> <JCHEM_AVERAGE_POLARIZABILITY>
25.405321646558264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.044975416000001

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.387640214449602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77935587234571

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4601663271331535

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.27510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

$$$$