Mrv0541 09131211512D          

 32 35  0  0  0  0            999 V2000
    6.7618   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    5.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004    4.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    3.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    3.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564    4.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
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 29 25  2  0  0  0  0
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 31 17  1  0  0  0  0
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 31 27  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042851

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)

> <INCHI_KEY>
IHEHEFLXQFOQJO-UHFFFAOYSA-N

> <FORMULA>
C27H34N4O

> <MOLECULAR_WEIGHT>
430.5851

> <EXACT_MASS>
430.27326173

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26529355877532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-cyano-3,3-diphenylpropyl)-4-(piperidin-1-yl)piperidine-4-carboximidic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
1.449482821374194

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.712501242635858

> <JCHEM_PKA_STRONGEST_BASIC>
9.442005010954283

> <JCHEM_POLAR_SURFACE_AREA>
74.35000000000001

> <JCHEM_REFRACTIVITY>
150.74259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piritramid

> <JCHEM_VEBER_RULE>
0

> <NAME>
pirinitramide

> <CAS>
302-41-0

$$$$