Mrv1652307282022242D
12 12 0 0 0 0 999 V2000
0.5678 2.7643 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 1.9393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3928 1.9393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 -1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
8 12 2 0 0 0 0
5 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006277
> <DATABASE_NAME>
CDB
> <SMILES>
CCOC1=NC(=NS1)C(Cl)(Cl)Cl
> <INCHI_IDENTIFIER>
InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3
> <INCHI_KEY>
KQTVWCSONPJJPE-UHFFFAOYSA-N
> <FORMULA>
C5H5Cl3N2OS
> <MOLECULAR_WEIGHT>
247.53
> <EXACT_MASS>
245.918816603
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
20.98868906408139
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole
> <ALOGPS_LOGP>
3.25
> <JCHEM_LOGP>
3.2424092253333328
> <ALOGPS_LOGS>
-3.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-1.670157011099842
> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005
> <JCHEM_REFRACTIVITY>
51.903800000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.26e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
koban
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006277
> <GENERIC_NAME>
Etridiazole
$$$$