Mrv1533006081517272D          
 
 31 35  0  0  0  0            999 V2000
    5.7337  -12.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337  -13.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482  -13.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -13.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -12.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482  -12.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8882  -12.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193  -13.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984  -12.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -12.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -11.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026  -10.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881  -11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9221  -10.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886  -10.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730  -10.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369  -12.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515  -12.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769  -12.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1914  -12.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1916  -11.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4661  -10.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7516  -11.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189   -9.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019   -9.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075   -9.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2206  -10.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0456  -10.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4581   -9.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0451   -8.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2201   -8.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
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 12 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  2  0  0  0  0
 15 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB005511

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1=CC=C(C=C1)C1=CN2C(=O)C(CC3=CC=CC=C3)=NC2=C(CC2=CC=CC=C2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2

> <INCHI_KEY>
KAEGGIFPLJZUOZ-UHFFFAOYSA-N

> <FORMULA>
C26H21N3O2

> <MOLECULAR_WEIGHT>
407.473

> <EXACT_MASS>
407.163376928

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.42386021657626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,8-dibenzyl-6-(4-hydroxyphenyl)-3H,7H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.702393315

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.59199519626346

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.45369138846566

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13379816672487654

> <JCHEM_POLAR_SURFACE_AREA>
64.93

> <JCHEM_REFRACTIVITY>
131.9109

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
renilla luciferin

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23869

> <GENERIC_NAME>
alpha-D-Aldose 1-phosphate

$$$$