MHR
  Mrv0541 02241213552D          

 20 22  0  0  0  0            999 V2000
    1.8017   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    1.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    1.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -2.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -2.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    1.4007    0.0000 C   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 15  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  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 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08182

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)

> <INCHI_KEY>
ZHMRPXZRUZLCNL-UHFFFAOYSA-N

> <FORMULA>
C14H15N5O

> <MOLECULAR_WEIGHT>
269.3018

> <EXACT_MASS>
269.127660127

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.030680076460468175

> <JCHEM_AVERAGE_POLARIZABILITY>
27.94280598758164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.9028819166666666

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.51676805282014

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.65276859679886

> <JCHEM_PKA_STRONGEST_BASIC>
4.508755684650528

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
76.75089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08182

> <DRUG_GROUPS>
experimental

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

$$$$