82146
  -OEChem-10051719123D

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   -2.4536   -2.8848   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8356    1.8159    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    0.6739    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    3.1034    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    0.3400    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.9909    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.3584    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.9684    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    1.0477   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773   -1.2792    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -0.2711   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -0.5949   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7862   -3.3965    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0150   -3.8245   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -2.4820   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -3.1333   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2179    1.3960   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6635   -1.3845    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6308    3.1214   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00307

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)

> <INCHI_KEY>
NAVMQTYZDKMPEU-UHFFFAOYSA-N

> <FORMULA>
C24H28O2

> <MOLECULAR_WEIGHT>
348.4779

> <EXACT_MASS>
348.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988243404481526

> <JCHEM_AVERAGE_POLARIZABILITY>
41.061396033331874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
6.940537397666667

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.070792459533179

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
117.124

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$