32938
  -OEChem-10051719373D

 46 47  0     1  0  0  0  0  0999 V2000
    0.5452    1.1856    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.3726   -0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    1.3423   -0.5481 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0597    0.1222   -0.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3645   -0.3447    0.7150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4365    0.7693   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.8125    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    1.8602   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -1.5854    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.9771   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299    2.3850   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -1.3244   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -1.6304    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -1.9898    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    1.7183    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -2.3279   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -2.6337    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    2.8111    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -2.9825   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -2.0259    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    3.4429    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -0.5840    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    0.0000   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    1.2141   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.4953    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    1.6140    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    2.7205   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    2.2134   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.4328    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -1.4124   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    1.9852   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    2.7502   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    3.2384    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -0.8530   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -1.3664    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -2.2831    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -2.6010   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -3.1415    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    3.5787    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    2.3783    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -3.7635   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -2.3346    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192   -1.7486   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    3.8899   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    4.2279    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    2.6975    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
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 16 37  1  0  0  0  0
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 21 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01542

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)OC1(CCN(C)CC1CC=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3

> <INCHI_KEY>
KGYFOSCXVAXULR-UHFFFAOYSA-N

> <FORMULA>
C18H25NO2

> <MOLECULAR_WEIGHT>
287.3966

> <EXACT_MASS>
287.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9935882123984422

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01052454001737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-phenyl-3-(prop-2-en-1-yl)piperidin-4-yl propanoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.362605049666666

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.190227303161834

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
85.6555

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$