61583
  -OEChem-10051719363D

 39 40  0     0  0  0  0  0  0999 V2000
   -0.8811    1.2969   -0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    0.7355    1.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.0811    0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.5841   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    1.3360    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    0.7375   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.9278    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    0.2950   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -0.8697   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    0.7048    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -1.4516    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -1.6097   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    1.2889    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -2.7765    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -2.9346   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.0762   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -3.5179    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836    2.0962    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    1.2469    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.4145    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    1.7909   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.1912   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    1.5808    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.0969    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.7795   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.4547   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -0.3471    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    1.3250    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    0.8734   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -0.9193    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.1716   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -3.2294    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -3.5109   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    3.1023   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    1.6200   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -4.5486    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    2.5524    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    2.6712   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472    1.0814    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01478

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)OC1(CCN(C)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

> <INCHI_KEY>
BCQMRZRAWHNSBF-UHFFFAOYSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.3327

> <EXACT_MASS>
247.157228921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9746214774509612

> <JCHEM_AVERAGE_POLARIZABILITY>
28.043109413023785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-phenylpiperidin-4-yl propanoate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.2981321466666658

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.584369642220128

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
71.99300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$