448969
  -OEChem-10051719543D

 48 50  0     0  0  0  0  0  0999 V2000
    2.5338    2.2116   -0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -3.1412    0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    0.5741    0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.3054   -1.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    0.2209    1.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -1.9329    0.6137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -3.4343   -0.9267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    1.8888    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.1601   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    3.0206   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.3098   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -0.1289    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -1.2990   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    4.3864    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.0909   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -2.2204   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    5.5173   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    0.8855   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -1.4367   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -1.8210    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.5011    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -0.7476    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -0.8521    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    3.1333    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -4.0789   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    1.9523    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    1.9438    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    2.9463   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    2.9234   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    1.3878   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -0.1296   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    4.5039    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    4.4569    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    6.4849   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    5.4471   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    5.4939   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   -2.1486   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.1962    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -0.5506    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -1.1466    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -4.0877   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -3.6515   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    4.1396    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    3.0327   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    3.0611    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -3.9814    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -5.0794    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -4.0153   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
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  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  2  0  0  0  0
  7 16  1  0  0  0  0
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  7 42  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
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 17 35  1  0  0  0  0
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 19 20  2  0  0  0  0
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 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02359

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PPFZLLAIQRZNJE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCCN1C(CC2=CC(OC)=CC=C2OC)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)

> <INCHI_KEY>
PPFZLLAIQRZNJE-UHFFFAOYSA-N

> <FORMULA>
C18H23N5O2

> <MOLECULAR_WEIGHT>
341.4075

> <EXACT_MASS>
341.185175005

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004765838672883946

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0341666516098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.658624369333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.55787267981437

> <JCHEM_PKA_STRONGEST_BASIC>
3.706345909753205

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
97.45859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$