Mrv0541 05061311502D          

 25 27  0  0  0  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.1434   -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
    4.2868    0.8250    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  5  2  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 11  2  0  0  0  0
 23 18  2  0  0  0  0
 24  1  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033622

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)N(CN(C2=O)C1=CC=C(OC)C=C1CO)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O5/c1-24-13-3-5-16(12(7-13)9-21)20-10-19(11-22)17-6-4-14(25-2)8-15(17)18(20)23/h3-8,11,21H,9-10H2,1-2H3

> <INCHI_KEY>
RFAIUXGESYTSKG-UHFFFAOYSA-N

> <FORMULA>
C18H18N2O5

> <MOLECULAR_WEIGHT>
342.3459

> <EXACT_MASS>
342.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37804447007224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.8381581186666673

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.690708225166219

> <JCHEM_PKA_STRONGEST_BASIC>
-2.934084222312295

> <JCHEM_POLAR_SURFACE_AREA>
79.31

> <JCHEM_REFRACTIVITY>
90.77859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-2H-quinazoline-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dictyoquinazol C

$$$$