IHE
  Mrv0541 02241213462D          

 27 30  0  0  0  0            999 V2000
   -1.7453    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    3.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    2.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -1.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    0.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -0.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -2.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -3.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -3.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    0.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07965

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CCN2C=NC3=C(NC4CCCCC4)N=C(N=C23)C#N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)

> <INCHI_KEY>
OGODDSLNRULSMM-UHFFFAOYSA-N

> <FORMULA>
C19H28N8

> <MOLECULAR_WEIGHT>
368.4792

> <EXACT_MASS>
368.243692936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8938580502239497

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32902654440303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1885280899999997

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.49849143292976

> <JCHEM_PKA_STRONGEST_BASIC>
7.925326825513487

> <JCHEM_POLAR_SURFACE_AREA>
85.9

> <JCHEM_REFRACTIVITY>
107.4553

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07965

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9H-purine-2-carbonitrile

> <SYNONYMS>
6-(Cyclohexylamino)-9-[2-(4-methyl-1-piperazinyl)ethyl]-9H-purine-2-carbonitrile

$$$$