5289501
  -OEChem-10051720043D

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    0.6026    0.4083   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    0.3557   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    0.3297    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    0.1997    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -1.0638    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    1.3426    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -1.1872    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    1.2193    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043   -0.0456    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -0.1742    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02877

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(=C/C1=CC=C(C=C1)C(O)=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+

> <INCHI_KEY>
FOIVPCKZDPCJJY-JQIJEIRASA-N

> <FORMULA>
C24H28O2

> <MOLECULAR_WEIGHT>
348.4779

> <EXACT_MASS>
348.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986960025028171

> <JCHEM_AVERAGE_POLARIZABILITY>
41.770806841483136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
6.896451002999999

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.115843446315061

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
108.5806

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$