Mrv1652307282022162D
24 24 0 0 0 0 999 V2000
-1.0164 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.1895 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
1.4289 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
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
13 9 1 0 0 0 0
13 11 1 0 0 0 0
14 10 1 0 0 0 0
14 12 1 0 0 0 0
15 5 1 0 0 0 0
16 6 1 0 0 0 0
17 7 1 0 0 0 0
18 8 1 0 0 0 0
19 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 2 0 0 0 0
22 20 2 0 0 0 0
23 11 1 0 0 0 0
23 19 1 0 0 0 0
24 12 1 0 0 0 0
24 20 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006222
> <DATABASE_NAME>
CDB
> <SMILES>
CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3
> <INCHI_KEY>
VBKKVDGJXVOLNE-UHFFFAOYSA-N
> <FORMULA>
C12H26O6P2S4
> <MOLECULAR_WEIGHT>
456.52
> <EXACT_MASS>
456.008747249
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
44.60929675130249
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
O,O-diethyl [(3-{[diethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanyl]phosphonothioate
> <ALOGPS_LOGP>
4.51
> <JCHEM_LOGP>
4.382464217333333
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9612245133973834
> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001
> <JCHEM_REFRACTIVITY>
111.8714
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.72e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl (3-{[diethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanylphosphonothioate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006222
> <GENERIC_NAME>
Dioxathion
$$$$