Mrv1652306031606532D          

 18 18  0  0  0  0            999 V2000
    1.7695    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    2.2051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043413

> <DATABASE_NAME>
chemdb

> <SMILES>
COCC(C)N(C(=O)C(O)=O)C1=C(C)SC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)

> <INCHI_KEY>
HOYCASTVMCEOTP-UHFFFAOYSA-N

> <FORMULA>
C12H17NO4S

> <MOLECULAR_WEIGHT>
271.33

> <EXACT_MASS>
271.087829205

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.00617492563318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)carbamoyl]formic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.343940065

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.139321148064322

> <JCHEM_PKA_STRONGEST_BASIC>
-4.070608603313262

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
68.49740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)carbamoyl]formic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
metabolite M23 of Dimethenamid-P

$$$$