MFR
  Mrv0541 02241213552D          

 18 20  0  0  0  0            999 V2000
    1.7858   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    2.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    1.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    0.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08178

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)

> <INCHI_KEY>
GGEWEQJWGGJUHO-UHFFFAOYSA-N

> <FORMULA>
C12H11N5O

> <MOLECULAR_WEIGHT>
241.2486

> <EXACT_MASS>
241.096359999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03241000784615883

> <JCHEM_AVERAGE_POLARIZABILITY>
24.070023952386112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.023551567

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.516775027477276

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.65698256126467

> <JCHEM_PKA_STRONGEST_BASIC>
4.532396077607086

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
67.4783

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08178

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

$$$$