Mrv1652306031606202D          

 32 36  0  0  0  0            999 V2000
   -1.5235   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3742    0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -0.0126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151    0.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    4.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    4.3038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 20 13  1  0  0  0  0
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 21 14  1  0  0  0  0
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 31 18  2  0  0  0  0
 31 25  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042860

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(C1=CC(C=C1)=C(C1=CC=CC=N1)C1=CC=CC=N1)(C1=CC=CC=N1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H20N4O/c32-27(24-11-3-7-17-30-24,25-12-4-8-18-31-25)21-14-13-20(19-21)26(22-9-1-5-15-28-22)23-10-2-6-16-29-23/h1-19,32H

> <INCHI_KEY>
NCZXKYCNHGRFHE-UHFFFAOYSA-N

> <FORMULA>
C27H20N4O

> <MOLECULAR_WEIGHT>
416.484

> <EXACT_MASS>
416.16371128

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.54910341751813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-[bis(pyridin-2-yl)methylidene]cyclopenta-1,4-dien-1-yl}bis(pyridin-2-yl)methanol

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.4037749646666673

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.587438998169313

> <JCHEM_PKA_STRONGEST_BASIC>
4.359859830781269

> <JCHEM_POLAR_SURFACE_AREA>
71.79

> <JCHEM_REFRACTIVITY>
133.81260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrinoline

> <JCHEM_VEBER_RULE>
0

> <NAME>
pyrinoline

> <CAS>
1740-22-3

$$$$