10083
  -OEChem-10051722173D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.2878    0.1948   -1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -0.0855   -0.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    0.6477    0.1982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0386    0.0516   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    2.1414   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    2.7353    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    1.9111    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    0.4310    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.4410   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.7776   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.7792    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    0.8435   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -2.3645   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    1.3266    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -3.1322    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.5020   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -3.7174   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    1.9853    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -4.1013    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.0730    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168    0.5418    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    2.3092   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    2.7287    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    3.7727    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    2.7531    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.0736   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777    2.2820    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    2.0368   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    0.2739    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415   -0.1366   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    1.1013   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -1.0522    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.3881   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -2.1054   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.2738    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -3.4316    2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    1.5654   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -4.4726   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    2.4284    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -5.1548    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831    2.5843    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11584

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1CCCCC1C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2

> <INCHI_KEY>
XSWHNYGMWWVAIE-UHFFFAOYSA-N

> <FORMULA>
C18H21NO

> <MOLECULAR_WEIGHT>
267.372

> <EXACT_MASS>
267.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.592061042702472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenyl(piperidin-2-yl)methanol

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.320915131

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.880800556063111

> <JCHEM_PKA_STRONGEST_BASIC>
9.533847818970035

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
81.78390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipradrol

> <JCHEM_VEBER_RULE>
1

$$$$