448965
  -OEChem-10051720013D

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    1.2421   -0.9674   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    3.0095    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.5211   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7252   -4.5253    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -0.7408    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -0.1769   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -0.2867    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    2.4582   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    0.2891    3.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   -0.7206   -2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    1.3924    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02754

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)

> <INCHI_KEY>
TUOSCZDRWRYPRS-UHFFFAOYSA-N

> <FORMULA>
C19H25N5O3

> <MOLECULAR_WEIGHT>
371.4335

> <EXACT_MASS>
371.195739691

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004773216589170124

> <JCHEM_AVERAGE_POLARIZABILITY>
40.28977279942791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.5009531036666672

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.560461517754348

> <JCHEM_PKA_STRONGEST_BASIC>
3.7077151780317545

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
103.92179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$