4904
  -OEChem-10061700273D

 47 49  0     0  0  0  0  0  0999 V2000
    0.6847   -0.1968   -1.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.0301    0.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -1.3769   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    0.9319   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    0.4095   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -1.8721    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    0.5122    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -0.5344    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687   -0.8974    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -0.1440   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.1303   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.2767   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.9268   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    1.5053    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -2.1688    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.2567   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -1.8213   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    2.7955    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -3.0631    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    3.5471   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -2.8893    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    3.8163    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.4581   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.4211   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -2.1235   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.3979   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    1.0328   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    1.9221    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -1.9986    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835   -2.8567   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    1.2192    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.5540    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -0.5790    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.5384   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291   -0.9007   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6600   -1.2167    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -1.1298   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -0.1042   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    0.7228    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.3500    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    2.0857   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -1.6870   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    3.0056    2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -3.8945    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    4.3427   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -3.5857    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    4.8211    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
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  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
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  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
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  6 29  1  0  0  0  0
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  7  9  1  0  0  0  0
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 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13642

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2

> <INCHI_KEY>
RQXCLMGKHJWMOA-UHFFFAOYSA-N

> <FORMULA>
C20H25NO

> <MOLECULAR_WEIGHT>
295.426

> <EXACT_MASS>
295.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.67635034934123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-diphenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.7041557373333323

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.359621273281459

> <JCHEM_PKA_STRONGEST_BASIC>
9.3402714969992

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
92.2738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pridinol

> <JCHEM_VEBER_RULE>
1

$$$$