60703
  -OEChem-10051722543D

 47 49  0     1  0  0  0  0  0999 V2000
    8.3753    1.3933    0.8149 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929    2.5184    0.1509 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -0.9843   -1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -1.1841    0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -1.1783    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -0.3492   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -2.3824    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    0.0168   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -1.9487    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -1.6248   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -0.8214    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708   -0.1233   -0.7071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6224   -0.5158   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833    0.2588   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -0.3685    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    0.3461   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    1.4995    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -0.6404   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151    0.6599    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    1.3745   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910    1.5315    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    1.8521    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -0.2880   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683    0.9583    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -0.5549    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    0.5809   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   -0.9063   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -3.0903   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -2.9179    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.5636   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.7070    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -1.3605    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -2.8520    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -2.4710    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -2.0047   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -0.1850    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -1.7397    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    0.7993   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458   -1.0400    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    0.2291   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -1.2330   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    2.2010    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.6222   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9088    0.7827    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670    2.0518   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031    2.8264    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -0.9957   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 41  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12869

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CN1CCC(CC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2

> <INCHI_KEY>
GGUSQTSTQSHJAH-UHFFFAOYSA-N

> <FORMULA>
C20H23ClFNO

> <MOLECULAR_WEIGHT>
347.86

> <EXACT_MASS>
347.1452202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.27493850793962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-ol

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.746812119333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.069307123116221

> <JCHEM_PKA_STRONGEST_BASIC>
8.884208366667853

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
96.971

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eliprodil

> <JCHEM_VEBER_RULE>
1

$$$$