11522441
  -OEChem-10051721133D

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   -1.8715    3.4758    0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -2.5356   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.1599    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    0.7192    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2521   -3.0549    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -3.3363   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.6250    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.9042   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    2.1957    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    0.6685   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    0.5082    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.1528    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    0.8069    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.0076   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    1.0992   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -0.4031   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.5922    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -2.4632   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08035

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C)C(CC2=NN(C3=C2C(N)=NC=N3)C(C)(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)

> <INCHI_KEY>
QUPXEJURIFFVSX-UHFFFAOYSA-N

> <FORMULA>
C18H23N5

> <MOLECULAR_WEIGHT>
309.4087

> <EXACT_MASS>
309.195345761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003624838863536303

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98506988513527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.67597944

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.945775263838165

> <JCHEM_PKA_STRONGEST_BASIC>
3.5630165328734518

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
106.12129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$