104926
  -OEChem-10061700313D

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   -3.4432   -2.3102    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    2.6951    0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8186    1.9138    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    3.6107   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    0.6933   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    2.4034    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -0.0376   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    1.6725    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    0.4520    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -2.2330   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.4802    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -2.9640   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -3.4931    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -3.9768   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -4.2413    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

> <INCHI_KEY>
QQODLKZGRKWIFG-UHFFFAOYSA-N

> <FORMULA>
C22H18Cl2FNO3

> <MOLECULAR_WEIGHT>
434.288

> <EXACT_MASS>
433.064777066

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003226780111031462

> <JCHEM_AVERAGE_POLARIZABILITY>
41.20398722156535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
5.586689641333333

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.491090444798031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.750614602443664

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
119.30800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$