Mrv1652306231722422D          

 20 22  0  0  0  0            999 V2000
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.8960    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13445

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(CCN2CCCCC2)C(=O)CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO/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

> <INCHI_KEY>
RVXGRCNWGOHSDE-UHFFFAOYSA-N

> <FORMULA>
C18H25NO

> <MOLECULAR_WEIGHT>
271.404

> <EXACT_MASS>
271.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.921902115749212

> <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

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.912285591333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.178150605291773

> <JCHEM_PKA_STRONGEST_BASIC>
8.979100435084398

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
83.65559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nepinalone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13445

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nepinalone

> <SYNONYMS>
Nepinalone

> <SALTS>
Nepinalone hydrochloride

$$$$