Mrv2304 09272318492D          

 15 13  0  0  0  0            999 V2000
   -2.6223    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.1190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    0.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   -0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003453

> <DATABASE_NAME>
drugbank

> <SMILES>
CCSC(N)=N.CCOP(O)(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O4P.C3H8N2S/c1-3-7-9(5,6)8-4-2;1-2-6-3(4)5/h3-4H2,1-2H3,(H,5,6);2H2,1H3,(H3,4,5)

> <INCHI_KEY>
CSYSULGPHGCBQD-UHFFFAOYSA-N

> <FORMULA>
C7H19N2O4PS

> <MOLECULAR_WEIGHT>
258.27

> <EXACT_MASS>
258.080315272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01119315323297202

> <JCHEM_AVERAGE_POLARIZABILITY>
13.758392863167034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)methanimidamide; diethoxyphosphinic acid

> <JCHEM_LOGP>
0.449433532

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9461590156856674

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
33.1137

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diethyl phosphate; ethylisothiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003453

> <NAME>
S-ethylisothiouronium diethyl phosphate

> <DRUG_DRUGBANK_ID>
DB02234

> <DRUG_NAME>
S-Ethylisothiourea

> <CAS_NUMBER>
21704-46-1

> <UNII>
CTD25O6OBI

$$$$