448971
  -OEChem-10051720363D

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    2.3376   -0.2376   -0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -1.3183    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -1.9340   -0.3896 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -3.9486    0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9896   -0.1987   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.8140   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    0.9877   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -1.4622   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    1.7538   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -2.1169    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    0.8301   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    2.8693   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.1935    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    0.3127   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -3.4078    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    1.0338    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.1529   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    0.5135    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -3.1893    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    3.7773    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    0.3717    3.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    0.5743   -3.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -0.9660    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    4.5206    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    1.3640   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5779    1.8904   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.1859   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.1754    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9784    3.4443   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078    2.4296   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    0.0270   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -3.6537    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -3.7444    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -5.0819    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -0.0583    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=CN=C3N2CCCC#C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)

> <INCHI_KEY>
WUJFGZAAFADPSF-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN5O3

> <MOLECULAR_WEIGHT>
415.873

> <EXACT_MASS>
415.141117302

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004745937164740723

> <JCHEM_AVERAGE_POLARIZABILITY>
42.981112914895334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(pent-4-yn-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.7424116813333335

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.558592597182475

> <JCHEM_PKA_STRONGEST_BASIC>
3.7047629647209623

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
111.78919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$