Mrv1909 12231917352D          

 22 23  0  0  0  0            999 V2000
   -0.6660   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -0.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    0.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 12  2  0  0  0  0
  4  6  2  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  2  0  0  0  0
  3  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7 17  2  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  1  9  1  0  0  0  0
 18 19  2  0  0  0  0
  1  2  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
 21  7  1  0  0  0  0
  4  5  1  0  0  0  0
  1 22  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15597

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15597

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Aminopentamide

> <SYNONYMS>
Aminopentamide; Dimevamida; Dimevamide; Dimevamidum

> <INTERNATIONAL_BRANDS>
Centrine

> <SALTS>
Aminopentamide hydrochloride; Aminopentamide sulfate

$$$$