IHI
  Mrv0541 02241213462D          

 32 36  0  0  0  0            999 V2000
    3.2901   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -1.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    0.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -1.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -2.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175    0.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -3.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -4.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -5.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -5.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -6.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -7.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -7.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -6.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 25  3  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07967

> <DATABASE_NAME>
drugbank

> <SMILES>
N#CC1=NC2=C(N=CN2C2CCCC2)C(NC2=CC=CC=C2OCCCN2C=CN=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)

> <INCHI_KEY>
JJNKDTWKWYLERH-UHFFFAOYSA-N

> <FORMULA>
C23H24N8O

> <MOLECULAR_WEIGHT>
428.4897

> <EXACT_MASS>
428.20730743

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.25390518816476526

> <JCHEM_AVERAGE_POLARIZABILITY>
46.86938535109398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.404387868333332

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.971885872788596

> <JCHEM_PKA_STRONGEST_BASIC>
6.5318795370277645

> <JCHEM_POLAR_SURFACE_AREA>
106.47000000000001

> <JCHEM_REFRACTIVITY>
120.3466

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07967

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE

$$$$