22565
  -OEChem-12231912353D

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    1.9434   -1.5149   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.3023    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -0.3987    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8403   -0.6134    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15597

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22)

> <INCHI_KEY>
NARHAGIVSFTMIG-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O

> <MOLECULAR_WEIGHT>
296.414

> <EXACT_MASS>
296.188863401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980645937746123

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18472000104781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-2,2-diphenylpentanamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.1700676519999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.448230051925222

> <JCHEM_PKA_STRONGEST_BASIC>
9.712386421838463

> <JCHEM_POLAR_SURFACE_AREA>
46.330000000000005

> <JCHEM_REFRACTIVITY>
90.91310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$