Mrv1652303202019002D          

 16 17  0  0  0  0            999 V2000
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  4  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0944

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

> <INCHI_KEY>
DUEPRVBVGDRKAG-UHFFFAOYSA-N

> <FORMULA>
C12H15NO3

> <MOLECULAR_WEIGHT>
221.2524

> <EXACT_MASS>
221.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.279981980661212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.6230080726895824

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7807759066273388

> <JCHEM_PKA_STRONGEST_BASIC>
2.16441420910067

> <JCHEM_POLAR_SURFACE_AREA>
51.05000000000001

> <JCHEM_REFRACTIVITY>
60.115300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furadan 4F

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0944

> <NAME>
Carbofuran

> <CAS>
1563-66-2

> <SYNONYMS>
2, 3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate; 2, 3-Dihydro-2,2-dimethylbenzofuranyl-7-N-methylcarbamate; 2,2-Dimethyl-2,2-dihydrobenzofuranyl-7 N-methylcarbamate; 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate; 2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate; 2,2-Dimethyl-2,3-dihydrobenzoduranyl-7-N-methylcarbamate; 2,2-Dimethyl-7-coumaranyl N-methylcarbamate; 2,3-Dihydro-2,2-dimethyl-7-benzofuranol methylcarbamate; 2,3-Dihydro-2,2-dimethyl-7-benzofuranol N-methylcarbamate; 2,3-DIHYDRO-2,2-DIMETHYL-7-BENZOFURANOL, METHYLCARBAMATE; 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate; 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate, 9CI; 2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamate; 2,3-Dihydro-2,2-dimethylbenzofuranyl-7-N-methylcarbamate; 7-Benzofurano, 2,3-dihydro-2,2-dimethyl, methylcarbamate; 7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-, methylcarbamate; Bay 70143; Brifur; Carbodan; Carbofuran (pesticide/fertilizer mixture); Carbofuran mixture; Carbofurane; Chinufur; Crisfuran; Curaterr; FMC 10242; Furacarb; Furadan; Furadan 3G; Furadan 4f; Furadan 75 WP; Furadan g; Furadane; Furodan; Karbofuranu; Kenofuran; NEX; Niagaral 242; Pillarfuran; Rampart; Sipcam UK carbosip 5G; Tripart nex; Yaltox

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Insecticide; Carbamate; Food Toxin; Metabolite; Synthetic Compound

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