2293345
  -OEChem-05072417342D

 48 49  0     0  0  0  0  0  0999 V2000
    3.9326   -5.1307    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.4571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.8693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    2.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326    1.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    5.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -0.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620    3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    4.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    4.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    0.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    1.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    2.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -0.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    5.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    5.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2769    2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3228    3.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    3.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -2.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -2.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    5.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    4.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -3.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -3.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  2  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 20  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 36  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 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 26  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2293345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgEAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgRQAAABrACh2AIziYLABAiMAiHSWACDAIBlCB0IiBEATOiIJjrgtZmGMYhuwQNo6/eYvwqOggAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[[(4-bromophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 5-[(4-bromophenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(4-bromobenzoyl)thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19BrN2O5S2/c1-4-26-17(24)13-10(3)14(18(25)27-5-2)29-16(13)22-19(28)21-15(23)11-6-8-12(20)9-7-11/h6-9H,4-5H2,1-3H3,(H2,21,22,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WBCZEBUGMMCCFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
497.99188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19BrN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
499.4

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

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

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.99188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  12  8
11  14  8
12  13  8
2  13  8
2  14  8
21  24  8
21  25  8
24  27  8
25  28  8
27  29  8
28  29  8

$$$$