Mrv0541 05061308062D          

 26 29  0  0  0  0            999 V2000
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 10  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3847

> <DATABASE_NAME>
t3db

> <SMILES>
FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2

> <INCHI_KEY>
FOUWCSDKDDHKQP-UHFFFAOYSA-N

> <FORMULA>
C19H15FN2O4

> <MOLECULAR_WEIGHT>
354.3318

> <EXACT_MASS>
354.101585183

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.258763508806965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.4784631706666667

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0336608372712632

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
89.81929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumioxazin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3847

> <NAME>
Flumioxazin

> <CAS>
103361-09-7

> <SYNONYMS>
2-[7-Fluoro-3,4-dihydro-3-oxo-4-(2-propynyl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione, 9CI; EINECS Annex I Index 613-166-00-X; S 53482; Sumisoya; V 53482

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Ester; Food Toxin; Metabolite; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

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