216327
  -OEChem-10061700053D

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    0.6537    1.6208   -2.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    0.4056   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.1874   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -0.8197   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    1.7270    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    0.6357   -2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.4053    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.7430    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.4106   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -1.8005   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    2.3961    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    2.2933   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -0.9238    1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -1.8124    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.9290   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -2.8699   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    3.6317    1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    3.5289    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -1.1855    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -2.8760    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    4.1982    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -0.2063    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9809   -1.8185    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06280

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C(C1=CC=CC=C1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)

> <INCHI_KEY>
SCTZUZTYRMOMKT-UHFFFAOYSA-N

> <FORMULA>
C20H15F2NO

> <MOLECULAR_WEIGHT>
323.343

> <EXACT_MASS>
323.112170433

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.845857475466467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-bis(4-fluorophenyl)-2-phenylacetamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.456063889999999

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.273960077535662

> <JCHEM_PKA_STRONGEST_BASIC>
-4.584826665955068

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
89.7642

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
senicapoc

> <JCHEM_VEBER_RULE>
0

$$$$