39065
  -OEChem-07182216063D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.1395    1.5209    0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -1.1234   -0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    0.1706    0.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -0.5295   -1.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -1.1275    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    0.8691    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -0.4597    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -0.4665   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    1.5299   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.8675    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    0.8621   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -2.5482    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    0.8475    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.1164   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -0.5292   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.9820    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    2.5648   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -0.9749   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    1.3769   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -3.0986    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -2.5947    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -3.0649    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.3530    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    0.1299   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.1836    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16841

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HJQILFPVRNHTIG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC=CC(OC2=CNC(=O)N=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)

> <INCHI_KEY>
HJQILFPVRNHTIG-UHFFFAOYSA-N

> <FORMULA>
C11H10N2O2

> <MOLECULAR_WEIGHT>
202.213

> <EXACT_MASS>
202.07422757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0028255888483880755

> <JCHEM_AVERAGE_POLARIZABILITY>
20.107543680921502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-methylphenoxy)-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.4240430979999998

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.54765903542203

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6933676428451816

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
56.34729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
raffinose

> <JCHEM_VEBER_RULE>
0

$$$$