3047788
  -OEChem-10061700223D

 45 47  0     1  0  0  0  0  0999 V2000
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    2.4583    0.3959    0.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    0.9343   -0.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3676    0.8320   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    0.4717    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.3988   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    2.1077    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.6508   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    0.1625    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    1.3026   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    1.9780    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.7103   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    0.1293    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -0.4986    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -0.9120    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    0.7030    1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -1.5690   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -1.7448    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.7991   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953   -2.8875    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    1.7802   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682    0.0902   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -0.4811    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    1.2405    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -0.4578   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -1.6327   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -0.7781    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    0.9695    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    2.2884   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8870    1.3425   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    2.8440    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    1.9772    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    0.2197   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -1.5271   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0831   -0.0908    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8585   -1.9167    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -0.8475    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    0.5916    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9377   -3.6872   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -3.8442    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
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  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
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 20 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13445

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$