2898
  -OEChem-10061700233D

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   -0.0002   -1.8734    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -0.5508    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.1455    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0488    1.2301   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    1.2366   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    2.0238   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0065   -5.1940    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C(=C1CCCCC1)C1=CC=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3

> <INCHI_KEY>
GVOUFPWUYJWQSK-UHFFFAOYSA-N

> <FORMULA>
C23H24O4

> <MOLECULAR_WEIGHT>
364.441

> <EXACT_MASS>
364.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.0751905859787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(acetyloxy)phenyl](cyclohexylidene)methyl}phenyl acetate

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.857644769

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.840155948109756

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
113.51809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclofenil

> <JCHEM_VEBER_RULE>
0

$$$$