9882
  -OEChem-07262315133D

 37 38  0     1  0  0  0  0  0999 V2000
    3.9951    0.0315    1.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    0.5606   -0.0303 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7915    0.0380    0.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2747    0.8772    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    0.4663   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -1.4691    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    1.2702    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    0.2918   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -2.3204   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    1.2106   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    0.0430    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    0.7709   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -3.8007   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.2743    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    1.0021   -1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    0.7537   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    1.7888    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    0.3179    2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    1.4632   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -0.2136   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -1.7045    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -1.7552    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    0.9810    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    2.3595    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -2.1668   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -2.0968   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    0.6375   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    2.2315   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411    1.2535   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -0.3202    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    0.9564   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -4.1055    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -4.0346   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -4.4010   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.3697   -2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    0.9364   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534    0.2462    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  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 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  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 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17993

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1(CCN(C)C1)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h4-6,10,16H,3,7-9,11H2,1-2H3

> <INCHI_KEY>
VFUGCQKESINERB-UHFFFAOYSA-N

> <FORMULA>
C14H21NO

> <MOLECULAR_WEIGHT>
219.328

> <EXACT_MASS>
219.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999988077442

> <JCHEM_AVERAGE_POLARIZABILITY>
25.915854003707867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-methyl-3-propylpyrrolidin-3-yl)phenol

> <JCHEM_LOGP>
2.724096515679596

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.066743215098164

> <JCHEM_PKA_STRONGEST_BASIC>
8.956048061650241

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
67.67670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
profadol

> <JCHEM_VEBER_RULE>
1

$$$$