Mrv0541 05061306562D          

 18 20  0  0  0  0            999 V2000
   -6.5174   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174   -2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9463   -2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9463   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174    1.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029   -0.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    2.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027389

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1NC(CC2=CC=CC=C2)=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)

> <INCHI_KEY>
ZDUVLDCZFKNYHH-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O

> <MOLECULAR_WEIGHT>
236.2686

> <EXACT_MASS>
236.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.078563622763888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.607780321

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.838551262632311

> <JCHEM_PKA_STRONGEST_BASIC>
2.7672104365902905

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
72.1118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzyl-3H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycosminine

> <CAS>
4765-56-4

> <TYPES>
PFAS; Phytotoxin

$$$$