Mrv1909 12082015372D          

 21 22  0  0  0  0            999 V2000
    0.2534   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -0.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    1.1551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    1.6292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003119

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1(CCN2CCCCC2)C(=O)CCC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO.ClH/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20;/h3-4,7-8H,2,5-6,9-14H2,1H3;1H

> <INCHI_KEY>
DWXUSWVHSCQVTM-UHFFFAOYSA-N

> <FORMULA>
C18H26ClNO

> <MOLECULAR_WEIGHT>
307.86

> <EXACT_MASS>
307.1702922

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9896159622893674

> <JCHEM_AVERAGE_POLARIZABILITY>
31.97357478169011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-1-[2-(piperidin-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-one hydrochloride

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.912285591333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.95103632432884

> <JCHEM_PKA_STRONGEST_BASIC>
8.979100435111095

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
83.6556

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol trihydrate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003119

> <NAME>
Nepinalone hydrochloride

> <DRUG_DRUGBANK_ID>
DB13445

> <DRUG_NAME>
Nepinalone

> <CAS_NUMBER>
22443-55-6

> <UNII>
68J256455O

$$$$