22778087
  -OEChem-04252410122D

 45 46  0     0  0  0  0  0  0999 V2000
    4.6551    1.9571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    3.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    4.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    4.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6273    1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4069    1.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0764    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1223    3.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    3.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    4.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    4.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 21  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22778087

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHwQQAAAADACh2AoziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhuwQNo6eeYvwqOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O4-ethyl O2-methyl 5-[(3-fluorobenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[[(3-fluorophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid O4-ethyl ester O2-methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>O</I>-ethyl 2-<I>O</I>-methyl 5-[(3-fluorobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
4-O-ethyl 2-O-methyl 5-[(3-fluorobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O4-ethyl O2-methyl 5-[(3-fluorophenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(3-fluorobenzoyl)thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid O4-ethyl ester O2-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17FN2O5S2/c1-4-26-16(23)12-9(2)13(17(24)25-3)28-15(12)21-18(27)20-14(22)10-6-5-7-11(19)8-10/h5-8H,4H2,1-3H3,(H2,20,21,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KGQKQFMKCVSEOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
424.05629216

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17FN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=CC(=CC=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=CC(=CC=C2)F

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.05629216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  14  8
11  12  8
11  14  8
12  13  8
20  23  8
20  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$