Mrv1652307282022262D 16 16 0 0 0 0 999 V2000 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -0.9355 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 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 0.0000 0.0000 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 1.2375 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 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END > <DATABASE_ID> CDB006311 > <DATABASE_NAME> CDB > <SMILES> COP(=S)(OC)OC1=CC=C(C=C1)[N+]([O-])=O > <INCHI_IDENTIFIER> InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 > <INCHI_KEY> RLBIQVVOMOPOHC-UHFFFAOYSA-N > <FORMULA> C8H10NO5PS > <MOLECULAR_WEIGHT> 263.207 > <EXACT_MASS> 263.001729637 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 26 > <JCHEM_AVERAGE_POLARIZABILITY> 22.78529006623825 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> O,O-dimethyl O-4-nitrophenyl phosphorothioate > <ALOGPS_LOGP> 2.97 > <JCHEM_LOGP> 2.6015905676666673 > <ALOGPS_LOGS> -3.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -9.689968587871755 > <JCHEM_POLAR_SURFACE_AREA> 70.83000000000001 > <JCHEM_REFRACTIVITY> 62.18780000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.80e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> α-gro > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB006311 > <GENERIC_NAME> Methyl Parathion $$$$