Mrv1652306031608182D          

 29 32  0  0  0  0            999 V2000
    3.7015    3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611    2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024   -0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162   -1.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  8  2  0  0  0  0
 21 17  1  0  0  0  0
 22  9  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 17  3  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
 28 18  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044503

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3

> <INCHI_KEY>
KWEQEHOPDHARIA-UHFFFAOYSA-N

> <FORMULA>
C25H27N3O

> <MOLECULAR_WEIGHT>
385.511

> <EXACT_MASS>
385.215412501

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11844082341239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4'-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)-[1,1'-biphenyl]-2-carbonitrile

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.519979505333332

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7380966616825364

> <JCHEM_POLAR_SURFACE_AREA>
56.46

> <JCHEM_REFRACTIVITY>
115.07549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)-[1,1'-biphenyl]-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
[1,1'-Biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-

> <CAS>
138401-24-8

$$$$