Mrv1572004191602142D          

 21 21  0  0  0  0            999 V2000
   -2.6664   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.7145    1.2375    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
   -1.0164    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
   -0.7145    1.2375    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
   -1.8414    1.5395    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
  8  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  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  6  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>
CHEM008085

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21)

> <INCHI_KEY>
OEYOMNZEMCPTKN-UHFFFAOYSA-N

> <FORMULA>
C13H21N2O4PS

> <MOLECULAR_WEIGHT>
332.35

> <EXACT_MASS>
332.095965336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.97606593582425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(butan-2-yl)[ethoxy(5-methyl-2-nitrophenoxy)sulfanylidene-λ⁵-phosphanyl]amine

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.0385646820000005

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676306252765878

> <JCHEM_POLAR_SURFACE_AREA>
76.31

> <JCHEM_REFRACTIVITY>
88.623

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butamifos

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butamifos

> <CAS>
36335-67-8

$$$$