837
  Mrv0541 02231215022D          

 23 24  0  0  0  0            999 V2000
    1.6500    0.9034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.2217    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9034    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
    5.9370    1.7284    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
    3.7935   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7466    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
    6.6515    2.1409    0.0000 C   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
    3.7935   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -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   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2908

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)CCCN\C(C1=CC=C(Cl)C=C1)=C1/C=C(F)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/b17-14+

> <INCHI_KEY>
DWEQWXSKOHHBNT-SAPNQHFASA-N

> <FORMULA>
C17H16ClFN2O2

> <MOLECULAR_WEIGHT>
334.773

> <EXACT_MASS>
334.088433678

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20826964666348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(4-chlorophenyl)[(1E)-3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino}butanamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.7965749693333337

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.315554078461773

> <JCHEM_PKA_STRONGEST_BASIC>
4.014268264490627

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
91.22189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
progabide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2908

> <NAME>
Progabide

> <CAS>
62666-20-0

> <SYNONYMS>
Gabren; Gabrene; Halogabide; Progabida; Progabidum

> <TYPES>
Organic Compound; Organochloride; Amine; Ketone; Organofluoride; Amide; Ester; Drug; GABA Agonist; Anticonvulsant; Antiparkinson Agent; Antidepressant; Antidyskinetic; Metabolite; Synthetic Compound; Antidepressive Agent

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