APJ
  Mrv0541 02241213242D          

 25 29  0  0  0  0            999 V2000
    0.0240    0.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    0.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    1.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    0.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -0.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -2.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -1.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  4  1  0  0  0  0
  6  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  9  2  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 14 15  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 25  7  1  0  0  0  0
 25  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07382

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CC1C1=NNC(NC2=CC=NC(NC3=CC4=C(NC=N4)C=C3)=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)

> <INCHI_KEY>
WJNBSTLIALIIEW-UHFFFAOYSA-N

> <FORMULA>
C17H16N8

> <MOLECULAR_WEIGHT>
332.3625

> <EXACT_MASS>
332.149792552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3250597073049077

> <JCHEM_AVERAGE_POLARIZABILITY>
35.9758689800707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-(1H-1,3-benzodiazol-5-yl)-N4-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.7937301340000005

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618998756085999

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.377362047925917

> <JCHEM_PKA_STRONGEST_BASIC>
6.680420249415107

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
93.79610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07382

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

$$$$