3103
  -OEChem-10051719303D

 44 46  0     0  0  0  0  0  0999 V2000
    0.4779    0.3990   -0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    0.7263   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.0901   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    1.3194    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -0.3328   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    1.0996    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.5023   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    0.1259    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    0.5660    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.1260    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.3128    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    1.4693    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -1.9309    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    1.6733   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -1.9706   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    2.3904    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -3.2541    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    2.5946   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -3.2938   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    2.9531   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -3.9355    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.7499    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    1.5737    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    2.1910   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.4115   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -1.2688   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    2.0323    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    0.3293    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -1.3540    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.7432   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    0.2871    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    1.4974    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    0.3376   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.2335    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    1.0432    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -1.4136    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    1.4012   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.4871   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    2.6705    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -3.7542    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    3.0309   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -3.8239   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    3.6700   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -4.9657   -0.0620 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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
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  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
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 17 21  2  0  0  0  0
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 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01146

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3

> <INCHI_KEY>
OWQUZNMMYNAXSL-UHFFFAOYSA-N

> <FORMULA>
C19H23NO

> <MOLECULAR_WEIGHT>
281.392

> <EXACT_MASS>
281.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9867220559689638

> <JCHEM_AVERAGE_POLARIZABILITY>
32.97094669321047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diphenylmethoxy)-1-methylpiperidine

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.6600688666666668

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.871064002267847

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
87.35900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$