Mrv1652307282022242D 21 23 0 0 1 0 999 V2000 2.5702 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -0.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 1.2143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0295 0.2459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4931 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 1.5187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2000 -0.1313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9988 0.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 1.5444 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -0.1365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 2.3832 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -1.0031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.7848 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 0.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 0.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -0.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 0.6782 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 0.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -0.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 4 3 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 7 5 1 0 0 0 0 8 4 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 9 8 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 7 12 1 6 0 0 0 8 13 1 1 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 16 2 0 0 0 0 19 17 1 0 0 0 0 19 18 1 0 0 0 0 3 20 1 6 0 0 0 4 21 1 6 0 0 0 M END > <DATABASE_ID> CDB006284 > <DATABASE_NAME> CDB > <SMILES> [H][C@]12COS(=O)OC[C@@]1([H])[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl > <INCHI_IDENTIFIER> InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8-,19?/m0/s1 > <INCHI_KEY> RDYMFSUJUZBWLH-BRZMKDEISA-N > <FORMULA> C9H6Cl6O3S > <MOLECULAR_WEIGHT> 406.9 > <EXACT_MASS> 403.8168814 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 39.89666388745992 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2R,8S,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one > <ALOGPS_LOGP> 4.32 > <JCHEM_LOGP> 2.5991262023333332 > <ALOGPS_LOGS> -3.16 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -5.4864099707963145 > <JCHEM_POLAR_SURFACE_AREA> 35.53 > <JCHEM_REFRACTIVITY> 76.9761 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.85e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,8S,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one > <JCHEM_VEBER_RULE> 1 > <Cannabis Database ID> CDB006284 > <GENERIC_NAME> Endosulfan-alpha $$$$