CT7
  Mrv0541 02231216352D          

 21 23  0  0  0  0            999 V2000
    2.9182   -1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -1.5150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    1.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.1175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    2.6100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02963

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C(NC2=CC(Cl)=NC3=CC=NN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3

> <INCHI_KEY>
LVNXHNRYPADEAD-UHFFFAOYSA-N

> <FORMULA>
C13H11ClN4O2S

> <MOLECULAR_WEIGHT>
322.77

> <EXACT_MASS>
322.029124013

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8641089359173356e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
31.07649574957397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-(4-methanesulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
1.8467198006666667

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.612038945998275

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.053341520558973

> <JCHEM_PKA_STRONGEST_BASIC>
1.271264435162815

> <JCHEM_POLAR_SURFACE_AREA>
76.36

> <JCHEM_REFRACTIVITY>
91.38280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02963

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01045

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine

$$$$