KS4
  Mrv0541 02241213492D          

 24 27  0  0  0  0            999 V2000
   -1.1137    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    2.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    1.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    0.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -0.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -2.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08053

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=NN(C2CCC2)C2=NC=NC(N)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)

> <INCHI_KEY>
ITOYZJGFTNTKKR-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2

> <MOLECULAR_WEIGHT>
325.3651

> <EXACT_MASS>
325.153874877

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005308067550323657

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0278396471264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.2573333829999993

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.6615958709031

> <JCHEM_PKA_STRONGEST_BASIC>
3.726172204111365

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
102.42269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08053

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

$$$$