19686834
  -OEChem-04252403562D

 48 50  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
    7.1863    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.1863    4.0295    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
    4.6453   -2.5583    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
    4.9543   -3.5094    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
    6.5421   -4.3184    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
    3.6942   -2.2493    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
    6.1353   -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
    4.5898   -4.0110    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
    7.0561   -4.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728   -3.8724    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
    5.5689   -4.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832   -5.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -5.4841    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 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  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
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19686834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYzjYPABEiMAqnS2AKDCIBlKBlIiBnOTMiOZjrktb+XGajuxhP46eeYXwIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O4S2/c1-3-12-11-13(17(23)24-2)15(27-12)19-18(26)21-8-6-20(7-9-21)16(22)14-5-4-10-25-14/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JHPJXYKAUDPVHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
407.09734851

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.09734851

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
1  19  8
16  21  8
17  18  8
18  20  8
19  20  8
21  23  8
23  25  8
4  16  8
4  25  8

$$$$