59084697
  -OEChem-10051723003D

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   -4.4300   -0.8162   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -0.4525    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    2.5974    1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    1.4728   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -0.3340    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    0.7104   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    1.6055   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.2291    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    0.8289   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.0693   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -1.0965    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -0.8937    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13143

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@H](C1=CC=C2C=C(OC)C=CC2=C1)C(C)(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/t16-/m1/s1

> <INCHI_KEY>
KHLJKRBMZVNZOC-MRXNPFEDSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23221995932139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.717956603000001

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.530218811879967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828411410267222

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
83.1051

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$