5289227
  -OEChem-10051720243D

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   -0.1618   -1.0046   -0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027   -1.1480    0.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -3.3848   -0.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -3.9228   -0.7102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.5890    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.2256    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    2.4165   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -0.8354    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.3452    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    3.6975    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.6785   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.9701    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -2.9984   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    4.5458   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    1.1005   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.5116    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -2.4494    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.7566   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    0.1678    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    0.2904   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -0.5148    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    1.2943    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    2.1610    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0747    2.6697   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    1.7424    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    2.1765   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9882    4.2852    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646    5.4561   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    4.8411   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7857    1.4608   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    0.4118    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1354    0.8536   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.1879    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -4.8762   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -3.6369   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6231   -0.7345    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03899

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)

> <INCHI_KEY>
NVYATAJRTRFKSW-UHFFFAOYSA-N

> <FORMULA>
C17H21N5O

> <MOLECULAR_WEIGHT>
311.3815

> <EXACT_MASS>
311.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004775099461755569

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56101161080451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(4-methoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.816295635

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.560833527775557

> <JCHEM_PKA_STRONGEST_BASIC>
3.707992140004914

> <JCHEM_POLAR_SURFACE_AREA>
78.85000000000001

> <JCHEM_REFRACTIVITY>
90.99540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$