LZB
  Mrv0541 02241213532D          

 16 17  0  0  0  0            999 V2000
   16.1808    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1808    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8953    4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4663    4.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4663    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1808    3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1808    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8953    1.9417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4663    1.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7519    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9672    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7123    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4574    0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4823    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9672    3.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7519    3.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08139

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC1=CC(Cl)=NC2=C(C=NN12)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3

> <INCHI_KEY>
HFTLYNKTSANXFA-UHFFFAOYSA-N

> <FORMULA>
C10H10ClN5

> <MOLECULAR_WEIGHT>
235.673

> <EXACT_MASS>
235.062473052

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8384063885154652e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
23.432314333602235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-7-[(propan-2-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.668742778

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.2665136476736576

> <JCHEM_POLAR_SURFACE_AREA>
66.01

> <JCHEM_REFRACTIVITY>
73.9758

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08139

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

$$$$