25023706
  -OEChem-10051720553D

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    2.6982   -3.6397    0.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.5664    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.7894    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802    0.9948   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4806    1.5234    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    0.7251   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -0.6367   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7190    2.8041   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    3.1968   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -1.3994   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -2.7489   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    2.6342   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -3.2735    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    2.7340    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -3.5446   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.5206    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5149   -3.1810    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07042

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=NC2=NC(N)=C(C=C2C(NCCC2=CNC=N2)=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)

> <INCHI_KEY>
XESUNWBIAADLPI-UHFFFAOYSA-N

> <FORMULA>
C17H22N8O

> <MOLECULAR_WEIGHT>
354.4096

> <EXACT_MASS>
354.191657366

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.33571936065437186

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49018562776239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.218261905333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.512088487907603

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.581851057033836

> <JCHEM_PKA_STRONGEST_BASIC>
6.703570957095263

> <JCHEM_POLAR_SURFACE_AREA>
148.48999999999998

> <JCHEM_REFRACTIVITY>
102.88739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$