Mrv1572004191602132D          

 19 20  0  0  0  0            999 V2000
    6.3493    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    4.0145    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
    0.7145    2.0625    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 S   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
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17 12  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>
CHEM008070

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3

> <INCHI_KEY>
JYQUHIFYBATCCY-UHFFFAOYSA-N

> <FORMULA>
C12H15N2O3PS

> <MOLECULAR_WEIGHT>
298.3

> <EXACT_MASS>
298.054100523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.204453385057036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-quinoxalin-2-yl phosphorothioate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.2955123716666663

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.2109275473973954

> <JCHEM_POLAR_SURFACE_AREA>
53.47000000000001

> <JCHEM_REFRACTIVITY>
77.07040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
savall

> <JCHEM_VEBER_RULE>
0

> <NAME>
Quinalphos

> <CAS>
13593-03-8

> <SYNONYMS>
O,O-diethyl O-quinoxalin-2-yl phosphorothioate

$$$$