SC8
  Mrv0541 02241214092D          

 25 28  0  0  0  0            999 V2000
   -2.2604    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    0.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    0.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.5364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -3.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    2.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.2989    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    1.1239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 11  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08531

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=NC2=CC=NN2C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2

> <INCHI_KEY>
CVYWYUAQFJMLEO-UHFFFAOYSA-N

> <FORMULA>
C18H13Cl2N5

> <MOLECULAR_WEIGHT>
370.235

> <EXACT_MASS>
369.054800855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010376849675202797

> <JCHEM_AVERAGE_POLARIZABILITY>
37.336292375188805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,3-dichlorophenyl)-N-[(pyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.963007487666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.0205985428747715

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
110.05019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08531

> <DRUG_GROUPS>
experimental

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

$$$$