Mrv1572004191601172D          

 14 14  0  0  0  0            999 V2000
    1.5033    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    1.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    3.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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  1  0  0  0  0
  8  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004319

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=O)(OCC)N=C1SCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3

> <INCHI_KEY>
ILBONRFSLATCRE-UHFFFAOYSA-N

> <FORMULA>
C7H14NO3PS2

> <MOLECULAR_WEIGHT>
255.29

> <EXACT_MASS>
255.015272661

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.31239145085583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(diethoxyphosphoryl)-1,3-dithiolan-2-imine

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.8142151089999996

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3642004039335841

> <JCHEM_POLAR_SURFACE_AREA>
47.89

> <JCHEM_REFRACTIVITY>
61.671400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyolane

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosfolan

> <CAS>
947-02-4

> <SYNONYMS>
N-(diethoxyphosphoryl)-1,3-dithiolan-2-imine

> <TYPES>
Human Neurotoxin

$$$$