Mrv1572004191601192D          

 21 22  0  0  0  0            999 V2000
    4.3974    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.2211    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18  2  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004371

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OC1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3

> <INCHI_KEY>
AIGRXSNSLVJMEA-UHFFFAOYSA-N

> <FORMULA>
C14H14NO4PS

> <MOLECULAR_WEIGHT>
323.3

> <EXACT_MASS>
323.038116107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.966565601341628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-ethyl O-4-nitrophenyl phenylphosphonothioate

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.646199999999999

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
64.28

> <JCHEM_REFRACTIVITY>
86.05280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
santox

> <JCHEM_VEBER_RULE>
0

> <NAME>
EPN

> <CAS>
2104-64-5

> <SYNONYMS>
O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate

$$$$