Mrv1909 02092017152D          

 31 35  0  0  0  0            999 V2000
    2.4680    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    1.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    3.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -3.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -3.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -0.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
  1  4  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 21 19  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 27 18  1  0  0  0  0
 28 18  1  0  0  0  0
 30 31  1  0  0  0  0
 22 30  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06962

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC=C2OCC3(CCN(CC3)C(=O)C3=CC=C(O3)C#CC3=CC=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2

> <INCHI_KEY>
YKTUSHSSKIWDRY-UHFFFAOYSA-N

> <FORMULA>
C26H24N2O3

> <MOLECULAR_WEIGHT>
412.4804

> <EXACT_MASS>
412.178692644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945175059318949

> <JCHEM_AVERAGE_POLARIZABILITY>
45.92653685897631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1'-[5-(2-phenylethynyl)furan-2-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidin]-5-yl}methanamine

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.149694769

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.258634248032601

> <JCHEM_POLAR_SURFACE_AREA>
68.7

> <JCHEM_REFRACTIVITY>
114.74550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06962

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
JNJ-27390467

$$$$