3242
  -OEChem-10051722003D

 31 32  0     0  0  0  0  0  0999 V2000
    1.1722   -2.0249    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -1.6768   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    0.3308    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.4325    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    1.7069    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -0.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.8356    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.4536    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    0.9370   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -0.4706   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    1.7893    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    1.8524   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.5374   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.6911   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -3.2004    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -2.9147   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -1.1215   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979    2.4936    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    1.3017   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4931   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    0.7828   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    3.9248    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    3.3103   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    3.3098    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -3.2255    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -4.0759    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -3.2256   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -3.7209   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -3.0191    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -3.0188   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08991

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3

> <INCHI_KEY>
RHAXSHUQNIEUEY-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O2

> <MOLECULAR_WEIGHT>
234.2545

> <EXACT_MASS>
234.111675712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.877139043656993e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.793522446793965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.445486329666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9637847293317994

> <JCHEM_POLAR_SURFACE_AREA>
62.06

> <JCHEM_REFRACTIVITY>
62.7062

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$