449035
  -OEChem-02102015313D

 39 40  0     0  0  0  0  0  0999 V2000
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    6.9018   -0.1521    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -2.1549   -0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.2779   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    1.4715    0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    3.3812    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735   -0.9753    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -0.9610    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624   -1.8717    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -1.5235   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432    0.4489    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -0.0111   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    1.2321   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    0.1826   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -1.1583   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    1.3292   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -1.0612   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -0.7629   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421   -0.2131    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    1.1649    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    2.4192   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -0.9268    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -1.9892    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.5832    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7200   -0.6934    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03841

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)COC1=C(C=C(C=C1)N1C=C(C=N1)C(O)=O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)

> <INCHI_KEY>
AETHRPHBGJAIBT-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O3

> <MOLECULAR_WEIGHT>
299.3245

> <EXACT_MASS>
299.126991425

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997412731639276

> <JCHEM_AVERAGE_POLARIZABILITY>
31.881934969835797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.037376179

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4151796516417403

> <JCHEM_PKA_STRONGEST_BASIC>
0.4087277897151883

> <JCHEM_POLAR_SURFACE_AREA>
88.14000000000001

> <JCHEM_REFRACTIVITY>
82.003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
0

$$$$