501
  Mrv0541 02241213132D          

 24 26  0  0  0  0            999 V2000
   -2.8446    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    1.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -0.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    0.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -1.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -0.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    0.0856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    2.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07128

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNC1=CC(C)=NC2=NC(NC3=CC(Cl)=CC=C3C)=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)

> <INCHI_KEY>
ZTYBIJUAAWLJNU-UHFFFAOYSA-N

> <FORMULA>
C17H21ClN6

> <MOLECULAR_WEIGHT>
344.842

> <EXACT_MASS>
344.151622409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009161110893433395

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10580397344177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N7-butyl-N2-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.466068775

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.037609177391731

> <JCHEM_PKA_STRONGEST_BASIC>
-0.004694817817029029

> <JCHEM_POLAR_SURFACE_AREA>
67.14

> <JCHEM_REFRACTIVITY>
109.79529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07128

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE

$$$$