Mrv1652307282022152D
19 19 0 0 0 0 999 V2000
3.2704 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 2.1434 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.4289 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
-0.7145 -0.4125 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 0.0000 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 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
9 3 1 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
10 8 2 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
13 12 2 0 0 0 0
14 11 2 0 0 0 0
14 12 1 0 0 0 0
15 6 1 0 0 0 0
16 7 1 0 0 0 0
17 11 1 0 0 0 0
18 15 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 2 0 0 0 0
M END
> <DATABASE_ID>
CDB006200
> <DATABASE_NAME>
CDB
> <SMILES>
CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
> <INCHI_KEY>
FHIVAFMUCKRCQO-UHFFFAOYSA-N
> <FORMULA>
C12H21N2O3PS
> <MOLECULAR_WEIGHT>
304.346
> <EXACT_MASS>
304.10104975
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
31.47531453323503
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
O,O-diethyl O-6-methyl-2-(propan-2-yl)pyrimidin-4-yl phosphorothioate
> <ALOGPS_LOGP>
4.45
> <JCHEM_LOGP>
4.192061325666666
> <ALOGPS_LOGS>
-3.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
4.185196543233111
> <JCHEM_POLAR_SURFACE_AREA>
53.47000000000001
> <JCHEM_REFRACTIVITY>
80.75959999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.49e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
diazinon
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006200
> <GENERIC_NAME>
Diazinon
$$$$