Mrv0541 05061308052D
23 24 0 0 0 0 999 V2000
1.6119 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 7.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.7661 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.2911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 0.7754 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 1.6153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 2.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.7661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 3 2 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
8 6 1 0 0 0 0
9 4 1 0 0 0 0
9 7 2 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 10 1 0 0 0 0
15 10 1 0 0 0 0
16 5 2 0 0 0 0
17 8 1 0 0 0 0
18 5 1 0 0 0 0
18 10 1 0 0 0 0
18 11 1 0 0 0 0
19 9 1 0 0 0 0
19 11 1 0 0 0 0
19 16 1 0 0 0 0
20 11 2 0 0 0 0
23 2 1 0 0 0 0
23 17 1 0 0 0 0
23 21 2 0 0 0 0
23 22 2 0 0 0 0
M END
> <DATABASE_ID>
FDB013418
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
> <INCHI_KEY>
OORLZFUTLGXMEF-UHFFFAOYSA-N
> <FORMULA>
C11H10Cl2F2N4O3S
> <MOLECULAR_WEIGHT>
387.19
> <EXACT_MASS>
385.98187272
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
32.76146964338977
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide
> <ALOGPS_LOGP>
3.03
> <JCHEM_LOGP>
2.0534389419999997
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.320682908268495
> <JCHEM_PKA_STRONGEST_BASIC>
-9.38467324422548
> <JCHEM_POLAR_SURFACE_AREA>
82.08000000000001
> <JCHEM_REFRACTIVITY>
79.03829999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.88e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sulfentrazone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013418
> <GENERIC_NAME>
Sulfentrazone
$$$$