54723327
  -OEChem-10051721153D

 39 41  0     0  0  0  0  0  0999 V2000
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   -1.9217    0.7801   -1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.5161    0.3456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -2.8316   -0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272    0.3763    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8458    1.4565    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546    0.2317   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    0.6378    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -0.3310   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    0.0497   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973   -1.7102   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -0.3706    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.0841    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -1.0129    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    0.4148   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.0651    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -0.8695    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    0.5581   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802    1.1037    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013   -0.8293   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657    1.2478    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865   -0.6852   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187    0.3534   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488   -0.2257    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6314   -1.6279    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    0.9431   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.3770    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5082    1.8098    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -1.6445   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1731   -1.3816   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973    0.4655   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08169

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O\C(C1CC1)=C(\C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17-

> <INCHI_KEY>
CAGGGMPTWTUYHZ-ZCXUNETKSA-N

> <FORMULA>
C19H16N2O2

> <MOLECULAR_WEIGHT>
304.3425

> <EXACT_MASS>
304.121177766

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9072001664853446

> <JCHEM_AVERAGE_POLARIZABILITY>
33.30892725353332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-{[1,1'-biphenyl]-4-yl}-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.332029398333333

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.078482019557393

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.009849005389153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.629050694404218

> <JCHEM_POLAR_SURFACE_AREA>
73.11999999999999

> <JCHEM_REFRACTIVITY>
90.74870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$