PU8
  Mrv0541 02231216592D          

 28 30  0  0  0  0            999 V2000
   -1.1004    3.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    1.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1371   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.0075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -3.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    1.0888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03504

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2Cl)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)

> <INCHI_KEY>
IVPCTHKPOPQMSX-UHFFFAOYSA-N

> <FORMULA>
C19H24ClN5O3

> <MOLECULAR_WEIGHT>
405.879

> <EXACT_MASS>
405.156767366

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004767534555444155

> <JCHEM_AVERAGE_POLARIZABILITY>
42.50342273723042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.10499778

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.55879801705931

> <JCHEM_PKA_STRONGEST_BASIC>
3.7067464472115943

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
108.72659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03504

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine

$$$$