Mrv1652307282022212D
10 9 0 0 0 0 999 V2000
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -1.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
8 2 1 0 0 0 0
5 9 1 4 0 0 0
9 7 2 0 0 0 0
9 8 1 0 0 0 0
10 3 1 0 0 0 0
10 9 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006227
> <DATABASE_NAME>
CDB
> <SMILES>
COP(=O)(SC)N=C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
> <INCHI_KEY>
YASYVMFAVPKPKE-UHFFFAOYSA-N
> <FORMULA>
C4H10NO3PS
> <MOLECULAR_WEIGHT>
183.166
> <EXACT_MASS>
183.011900393
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
16.24894734112551
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[methoxy(methylsulfanyl)phosphoryl]ethanimidic acid
> <ALOGPS_LOGP>
-0.46
> <JCHEM_LOGP>
0.03781910266666674
> <ALOGPS_LOGS>
-0.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.606747363823482
> <JCHEM_PKA_STRONGEST_BASIC>
0.5654276351108137
> <JCHEM_POLAR_SURFACE_AREA>
58.89
> <JCHEM_REFRACTIVITY>
41.5662
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.52e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
orthene
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006227
> <GENERIC_NAME>
Acephate
$$$$