3SC
  Mrv0541 02241213102D          

 28 31  0  0  0  0            999 V2000
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   -1.4933    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -0.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -0.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    1.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -1.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2078   -2.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -3.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3646    2.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0791    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    1.8482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.4586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.2836    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
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 25 26  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07065

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C(Cl)C(=CC=C1)C1=NC2=C(SC#N)C=NN2C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2

> <INCHI_KEY>
AHPKUZJCNHGFQA-UHFFFAOYSA-N

> <FORMULA>
C19H12Cl2N6S

> <MOLECULAR_WEIGHT>
427.31

> <EXACT_MASS>
426.022120518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010374824616716792

> <JCHEM_AVERAGE_POLARIZABILITY>
42.17451622208979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[5-(2,3-dichlorophenyl)-7-{[(pyridin-4-yl)methyl]amino}pyrazolo[1,5-a]pyrimidin-3-yl]sulfanyl}formonitrile

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.260407229

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.020509939858369

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
123.91559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07065

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine

$$$$