5BP
  Mrv0541 02241213142D          

 19 22  0  0  0  0            999 V2000
   -0.4636    2.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    2.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -0.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -1.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6 13  1  0  0  0  0
  6 10  1  0  0  0  0
  7  6  2  0  0  0  0
  8 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9  1  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  2  0  0  0  0
 11  5  2  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14 17  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07164

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CC1NC1=NC(=CC=N1)C1=C2C=CC=NN2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)

> <INCHI_KEY>
CAGHIASAHLPQMS-UHFFFAOYSA-N

> <FORMULA>
C13H12N6

> <MOLECULAR_WEIGHT>
252.2746

> <EXACT_MASS>
252.112344414

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001098263029802717

> <JCHEM_AVERAGE_POLARIZABILITY>
26.072557121915892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.4541768859999997

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.099023173066296

> <JCHEM_PKA_STRONGEST_BASIC>
3.0562424666385954

> <JCHEM_POLAR_SURFACE_AREA>
68.0

> <JCHEM_REFRACTIVITY>
83.68599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07164

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

$$$$