Mrv1572004191601232D          

 23 24  0  0  0  0            999 V2000
   -2.1232    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    4.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    3.4749    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
   -0.5837    0.8085    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
   -0.1712    1.5229    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
   -0.1712    0.0940    0.0000 Cl  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
   -1.4087    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    2.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    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 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004484

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3

> <INCHI_KEY>
MUMQYXACQUZOFP-UHFFFAOYSA-N

> <FORMULA>
C14H17ClNO4PS2

> <MOLECULAR_WEIGHT>
393.84

> <EXACT_MASS>
393.0025151

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.04061167037118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[2-chloro-1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.819796564999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9186850499118675

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
98.44699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dialifor

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dialifor

> <CAS>
10311-84-9

> <SYNONYMS>
Dialifos

> <TYPES>
Human Neurotoxin

$$$$