448011
  -OEChem-10051720223D

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    1.3802   -2.2802    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -1.8680   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8152   -2.6111   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -1.5870    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -1.1749   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -0.6431   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -1.0343    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -2.8633    2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -2.0043   -2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367   -1.7898   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    2.1258    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    2.9555   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    2.4367    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    4.0958   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    3.5770    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    0.6932   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    4.4066   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    1.7441   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6469    0.7169    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8258   -0.7758   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1155   -1.6416   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -3.0493   -2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03788

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(OCC(O)=O)=CC(C)=C1CC1=CC=C(O)C(CC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)

> <INCHI_KEY>
JYHIGYLGYNCMGI-UHFFFAOYSA-N

> <FORMULA>
C24H24O4

> <MOLECULAR_WEIGHT>
376.445

> <EXACT_MASS>
376.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997863886995106

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06330429659706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetic acid

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
6.200423369666667

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.215609603934618

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.915188161053081

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884769581890522

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
110.1435

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$