11199337
  -OEChem-12152013053D

 55 57  0     0  0  0  0  0  0999 V2000
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   -5.7592    0.3454    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1290    0.8826   -0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -2.1790    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -3.2813   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -3.4626   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -1.0642   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.1152   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -0.8736   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5297   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -1.6788    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -3.0635    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -4.5839   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    0.3057   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    0.3845   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    1.4705   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    0.7004   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.1400    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    1.7105    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378    2.2704   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932    0.7755   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    0.2149    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    2.8028    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.3626   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    0.5326    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    3.6288    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389    0.6106    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -3.9340   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -4.1894    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -1.3495   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.1628   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -1.9816   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -2.4053   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -2.8869   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -3.3163    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -1.6560   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -2.4898    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -0.8890    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -1.2558    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -3.8344    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -2.0929    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -3.1173    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -4.8056   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -4.5098   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -5.4396    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    0.8905   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -0.0981    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.0812    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    2.0718   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    1.0242   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9664    3.0003    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    4.0021   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    4.7271    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16110

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CC(CC(C)(C)C1)=C(C1=CC=C(O)C=C1)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O3/c1-23(2)13-19(14-24(3,4)15-23)21(17-9-11-20(25)12-10-17)16-5-7-18(8-6-16)22(26)27/h5-12,25H,13-15H2,1-4H3,(H,26,27)

> <INCHI_KEY>
KNQLNDPHLXIOCY-UHFFFAOYSA-N

> <FORMULA>
C24H28O3

> <MOLECULAR_WEIGHT>
364.485

> <EXACT_MASS>
364.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.002972144359902

> <JCHEM_AVERAGE_POLARIZABILITY>
41.686064375234515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4-hydroxyphenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]benzoic acid

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.171272839333334

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.383835836876875

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.058508141654411

> <JCHEM_PKA_STRONGEST_BASIC>
-5.965021838624667

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
118.53779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$