DZO
  Mrv0541 02241213352D          

 24 27  0  0  0  0            999 V2000
   -1.6815   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -0.0672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -0.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -0.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -1.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07698

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=CC(=C1)C1=C2N=C(NC3=CC=CC(Cl)=C3)C=CN2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)

> <INCHI_KEY>
JDNMRPIWJIDDAY-UHFFFAOYSA-N

> <FORMULA>
C18H14ClN5

> <MOLECULAR_WEIGHT>
335.79

> <EXACT_MASS>
335.09377318

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004982462376331525

> <JCHEM_AVERAGE_POLARIZABILITY>
34.523793208398985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.109700010666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.882653937898406

> <JCHEM_PKA_STRONGEST_BASIC>
3.6981553238211786

> <JCHEM_POLAR_SURFACE_AREA>
68.24

> <JCHEM_REFRACTIVITY>
107.21470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

$$$$