2204961
  -OEChem-04262415042D

 51 53  0     0  0  0  0  0  0999 V2000
    6.2633   -2.5583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -0.9705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    4.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    5.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -1.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    2.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3203   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732   -5.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    4.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    5.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    0.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    0.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -0.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -3.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -4.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -4.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -3.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288    3.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -5.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -5.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -4.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3856    4.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    5.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
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  9 16  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
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 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
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 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2204961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYzjYPABEiMAqnS2AKDCIBlKBkIiBHOTMiOZjrktb+XGajuxhP46eaYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-ethyl-2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5-methyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-2-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]-5-methyl-3-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-ethyl-2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-ethyl-2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-ethyl-2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-5-methyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-2-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]-5-methyl-thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O4S2/c1-4-13-12(2)28-16(15(13)18(24)25-3)20-19(27)22-9-7-21(8-10-22)17(23)14-6-5-11-26-14/h5-6,11H,4,7-10H2,1-3H3,(H,20,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HJALCFVTRNRPTL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
421.11299857

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.11299857

> <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  16  8
1  20  8
16  18  8
17  18  8
17  20  8
19  23  8
23  26  8
26  27  8
4  19  8
4  27  8

$$$$