Mrv1652304272019252D          

 19 21  0  0  0  0            999 V2000
   -5.3625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB006059

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=C(O)C=C(C=C1O)C1=NC2=CC=CC=C2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O2/c1-9-13(18)6-11(7-14(9)19)15-16-8-10-4-2-3-5-12(10)17-15/h2-8,18-19H,1H3

> <INCHI_KEY>
SKBSKWFXASOQDE-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O2

> <MOLECULAR_WEIGHT>
252.273

> <EXACT_MASS>
252.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.99212232526752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(quinazolin-2-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.7269511423333332

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.455561142805932

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.104650203376552

> <JCHEM_PKA_STRONGEST_BASIC>
2.222996483292171

> <JCHEM_POLAR_SURFACE_AREA>
66.24000000000001

> <JCHEM_REFRACTIVITY>
83.2146

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(quinazolin-2-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006059

> <GENERIC_NAME>
quinazoline-2-(2,4-dihydroxy-4-methyl-phenyl)

$$$$