Mrv1909 02092017062D          

 15 16  0  0  0  0            999 V2000
    1.1484   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -1.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -1.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -0.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08768

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCNC1=NC=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
HYVABZIGRDEKCD-UHFFFAOYSA-N

> <FORMULA>
C10H13N5

> <MOLECULAR_WEIGHT>
203.2437

> <EXACT_MASS>
203.117095441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00920909217345207

> <JCHEM_AVERAGE_POLARIZABILITY>
22.096179271235663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1319374409999998

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.70336285532058

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.866037315107302

> <JCHEM_PKA_STRONGEST_BASIC>
4.034977940441386

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
61.21089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N(6)-dimethylallyladenine

> <SYNONYMS>
IPADE; Isopentenyl adenine; Isopentenyladenine; N(6)-(delta(2)-Isopentenyl)adenine; N6-(3-methylbut-2-enyl)adenine; N6-(delta2-Isopentenyl)-adenine; N6-dimethylallyladenine; N6-isopentenyladenine

$$$$