PP2
  Mrv0541 02231216382D          

 21 23  0  0  0  0            999 V2000
    1.1724    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    1.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.3859    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3878    1.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -3.4200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB03023

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)N1[NH+]=C(C2=C1N=CN=C2N)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1

> <INCHI_KEY>
PBBRWFOVCUAONR-UHFFFAOYSA-O

> <FORMULA>
C15H17ClN5

> <MOLECULAR_WEIGHT>
302.782

> <EXACT_MASS>
302.117248276

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005069077949869813

> <JCHEM_AVERAGE_POLARIZABILITY>
32.153618647936504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
3.3205470366666665

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.657223574052722

> <JCHEM_PKA_STRONGEST_BASIC>
3.7061203754953844

> <JCHEM_POLAR_SURFACE_AREA>
70.87

> <JCHEM_REFRACTIVITY>
107.18730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03023

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02634

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

$$$$