Mrv1652307282022142D
19 19 0 0 0 0 999 V2000
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 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
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 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
-1.4289 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 2.7770 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 1.3480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 1 1 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
9 7 1 0 0 0 0
11 10 1 0 0 0 0
12 10 1 0 0 0 0
13 10 1 0 0 0 0
14 2 1 0 0 0 0
14 3 1 0 0 0 0
15 9 1 0 0 0 0
18 10 1 0 0 0 0
18 15 1 0 0 0 0
19 14 1 0 0 0 0
19 15 1 0 0 0 0
19 16 2 0 0 0 0
19 17 2 0 0 0 0
M END
> <DATABASE_ID>
CDB006180
> <DATABASE_NAME>
CDB
> <SMILES>
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3
> <INCHI_KEY>
HYVWIQDYBVKITD-UHFFFAOYSA-N
> <FORMULA>
C10H13Cl2FN2O2S2
> <MOLECULAR_WEIGHT>
347.24
> <EXACT_MASS>
345.9779536
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
31.360868132947722
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
({[dichloro(fluoro)methyl]sulfanyl}(4-methylphenyl)sulfamoyl)dimethylamine
> <ALOGPS_LOGP>
3.90
> <JCHEM_LOGP>
3.7343948903333333
> <ALOGPS_LOGS>
-4.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6039795122782743
> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005
> <JCHEM_REFRACTIVITY>
78.7893
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tolyfluanide
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006180
> <GENERIC_NAME>
Tolylfluanid
$$$$