9948102
  -OEChem-10051722313D

 46 47  0     0  0  0  0  0  0999 V2000
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    0.4322   -0.5504   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -0.1295    0.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396   -0.8281    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449    1.0902   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    0.0709    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    2.0519   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184    1.3772   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -1.0171   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -0.3297    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -1.2387   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -1.3502   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.5567   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.3675   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -0.5692   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -0.6060    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    0.1888   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515    0.1318    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603    0.9267   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7883    0.8982    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254   -1.1674   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -1.7186    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.6617   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    0.8502   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    0.2901    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -0.4555    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578    2.9312   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    2.4112    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    2.0474    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977    1.1724   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.3289   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -1.9265    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.5726   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -0.0145    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -1.5113   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -2.1541    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -2.2669    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5127    0.2187   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5671    1.5195   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
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  6  8  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
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  9 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11642

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(CCCOCCCN2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2

> <INCHI_KEY>
NNACHAUCXXVJSP-UHFFFAOYSA-N

> <FORMULA>
C17H26ClNO

> <MOLECULAR_WEIGHT>
295.85

> <EXACT_MASS>
295.1702922

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.49628513041506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidine

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.115267491666666

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.666484992010133

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
86.8124

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pitolisant

> <JCHEM_VEBER_RULE>
1

$$$$