Mrv1909 12231917112D          

 21 22  0  0  0  0            999 V2000
   -1.7416   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -0.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    0.0191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11504

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3

> <INCHI_KEY>
OFAIGZWCDGNZGT-UHFFFAOYSA-N

> <FORMULA>
C18H27NO2

> <MOLECULAR_WEIGHT>
289.419

> <EXACT_MASS>
289.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892045124899405

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19527788442783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.013560600666666

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962043829548204

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
86.12630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-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>
1

> <DRUGBANK_ID>
DB11504

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Caramiphen

> <SYNONYMS>
Caramifenio; Caramiphen; Caramiphenum

> <INTERNATIONAL_BRANDS>
Parpanil

> <SALTS>
Caramiphen edisylate; Caramiphen hydrochloride

$$$$