494
  Mrv0541 02231214432D          

 22 22  0  0  0  0            999 V2000
    3.7935    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7284    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 22  3  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
T3D2808

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+

> <INCHI_KEY>
JRURYQJSLYLRLN-BJMVGYQFSA-N

> <FORMULA>
C14H15N3O5

> <MOLECULAR_WEIGHT>
305.286

> <EXACT_MASS>
305.101170605

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.482544434027368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.634823854666667

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.717541933482945

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.683746978745036

> <JCHEM_PKA_STRONGEST_BASIC>
-0.035749310639829

> <JCHEM_POLAR_SURFACE_AREA>
130.37999999999997

> <JCHEM_REFRACTIVITY>
80.51279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
entacapone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2808

> <NAME>
Entacapone

> <CAS>
130929-57-6

> <SYNONYMS>
(e)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide; 2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide; Anxopone; Comtade; Comtan; Comtess; Entacapona; Entacaponum; N,N-Diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide

> <TYPES>
Organic Compound; Amine; Nitrile; Amide; Ester; Drug; Central Nervous System Agent; Food Toxin; Enzyme Inhibitor; Antiparkinson Agent; Antidyskinetic; Metabolite; Synthetic Compound

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