Mrv0541 05061306082D          

 19 18  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    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
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008072

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3

> <INCHI_KEY>
KLGMSAOQDHLCOS-UHFFFAOYSA-N

> <FORMULA>
C10H20NO5PS2

> <MOLECULAR_WEIGHT>
329.373

> <EXACT_MASS>
329.052050647

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.737709517469014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-(2-{[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}acetyl)-N-methylcarbamate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.019983609666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.639976278131353

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
80.7718

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mecarbam

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mecarbam

> <CAS>
2595-54-2

> <SYNONYMS>
ethyl N-(2-{[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}acetyl)-N-methylcarbamate

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