Mrv1572004191602142D          

 19 20  0  0  0  0            999 V2000
   -0.8857   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    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
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18 13  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>
CHEM008082

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)N1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
MTBZIGHNGSTDJV-UHFFFAOYSA-N

> <FORMULA>
C12H14NO4PS

> <MOLECULAR_WEIGHT>
299.28

> <EXACT_MASS>
299.038116107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.672642018756846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phosphonothioate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.476746841333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
77.05480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ditalimfos (laptran)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ditalimfos

> <CAS>
5131-24-8

$$$$