197785
  -OEChem-10061700223D

 46 48  0     0  0  0  0  0  0999 V2000
    2.9419    0.0866    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    1.4309   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -0.8733   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -0.3633   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    1.9369    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -0.4425    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278    0.9651    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.5723   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    0.1346   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -1.2898   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    1.1127   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -2.3274   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.2190   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -1.4904    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    1.8606    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -3.6297   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    2.1144   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -2.7928    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    2.7559    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -3.8623    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064    2.8827    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    2.1749   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    1.4421   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -0.9825   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513   -1.8615    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.4202   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -1.3707   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    2.0716    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.9193   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -1.1484    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -0.4759    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    0.9609   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185    1.2928    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    1.5966   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.5859    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.1564   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -2.1576   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    0.6238   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.6918    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.7829    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -4.4624   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    2.2125   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -2.9753    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    3.3515    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -4.8764    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    3.5789    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13439

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CN1CCCCC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2

> <INCHI_KEY>
JXJPYHDHJZJWRI-UHFFFAOYSA-N

> <FORMULA>
C20H25N

> <MOLECULAR_WEIGHT>
279.427

> <EXACT_MASS>
279.198699809

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21099377317087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,3-diphenylpropyl)piperidine

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
4.919061653666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.84510300855746

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
90.74229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenpiprane

> <JCHEM_VEBER_RULE>
1

$$$$