3017584
  -OEChem-10261720043D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.0155    0.1304   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -0.1347   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.8785    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -0.0655    1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    1.6436   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -0.9429    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    0.7037   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -0.0164    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -1.3564    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    1.1499    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -1.9796    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    1.5213    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -1.9261   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    1.8133   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -3.2134    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302    2.5944    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -3.1600   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    2.8864   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -3.8035   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    3.2769   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    1.6188    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    0.5261    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -0.7169    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    2.2067   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    2.3680    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.6509    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -1.5379    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224    1.3016   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.0759   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -0.7509   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -0.0418    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -1.5341    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.0020    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   -1.4392   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    1.5194   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -3.7150    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    2.8993    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -3.6185   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    3.4164   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -4.7640   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.1123   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  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  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  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>
DBMET01652

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CC(CCN1)OC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)20-17-11-13-19-14-12-17/h1-10,17-19H,11-14H2

> <INCHI_KEY>
OQAOREVBRZVXDS-UHFFFAOYSA-N

> <FORMULA>
C18H21NO

> <MOLECULAR_WEIGHT>
267.372

> <EXACT_MASS>
267.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.703204309849212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diphenylmethoxy)piperidine

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.2770209293333328

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.02425967525782

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
82.06430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(diphenylmethoxy)piperidine

> <JCHEM_VEBER_RULE>
1

$$$$