5CN
  Mrv0541 02241213152D          

 25 27  0  0  0  0            999 V2000
   -1.3570    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    2.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    3.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    1.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -2.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 22  1  0  0  0  0
 14 25  3  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07167

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CCN(CC1)C1=CC=C(CO)C=C1NC(=O)C1=CC=C(O1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)

> <INCHI_KEY>
NNPCFFIJVKYGHR-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O3

> <MOLECULAR_WEIGHT>
339.3883

> <EXACT_MASS>
339.158291553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009663524615136135

> <JCHEM_AVERAGE_POLARIZABILITY>
36.94306199476199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.379553896999999

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.127547276723545

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.251827706834954

> <JCHEM_PKA_STRONGEST_BASIC>
3.9858105760889715

> <JCHEM_POLAR_SURFACE_AREA>
89.5

> <JCHEM_REFRACTIVITY>
97.51659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07167

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE

$$$$