16739244
  -OEChem-10051722323D

 41 42  0     0  0  0  0  0  0999 V2000
   -0.0568    0.4671   -1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.2361    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -0.2457    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.6212    1.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314    2.2659   -0.8324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -3.5273    1.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -0.4432   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    0.3492   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.9813    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.3525   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.8575    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    1.9447    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -0.0414   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -2.7865   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    3.4024    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.1524   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -1.0233    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    1.0055   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -1.3458    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238    0.6831   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -0.4926    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316    1.5565   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -2.5496    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -1.3662   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -0.9744   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -1.8706    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -0.9487    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    1.8375    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    1.7310    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.1054   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -0.5475   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -3.2188   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -3.4178   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -2.8198   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    3.6739    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    4.0729    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    3.5684    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.6981    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    1.9207   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652    1.7202   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.7444    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5 22  3  0  0  0  0
  6 23  3  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
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 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
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 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
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 19 21  2  0  0  0  0
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 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11649

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NN(CCO)C(CC)=C1OC1=CC(=CC(=C1)C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3

> <INCHI_KEY>
MCPUZZJBAHRIPO-UHFFFAOYSA-N

> <FORMULA>
C17H18N4O2

> <MOLECULAR_WEIGHT>
310.3504

> <EXACT_MASS>
310.14297584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5652205904922505e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29000565177032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.4774731553333336

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.389179691547652

> <JCHEM_PKA_STRONGEST_BASIC>
2.1946898552030776

> <JCHEM_POLAR_SURFACE_AREA>
94.86000000000001

> <JCHEM_REFRACTIVITY>
97.82980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$