2FF
  Mrv0541 02241213062D          

 31 35  0  0  0  0            999 V2000
    2.3160    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -3.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    2.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    2.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 14  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 29  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 16  2  0  0  0  0
 21 22  3  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 23  2  0  0  0  0
 28 27  1  0  0  0  0
 30 31  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>
InChIKey=YKTUSHSSKIWDRY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88665721863289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
412.178692644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H24N2O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.149694769

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
412.4804

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.468494248032464

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06962

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone

$$$$