19686836
  -OEChem-04262410562D

 52 55  0     0  0  0  0  0  0999 V2000
    4.6783   -0.8724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564   -1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5983   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    0.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -2.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -2.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    0.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2487   -2.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335   -3.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307   -3.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    3.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    3.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    3.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
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  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
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  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
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  9 22  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
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 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
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 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
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 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
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 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19686836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAEgB4AAAHgQQAAAADATh2AYzjYPABEiMAqnS2AKDCIBlKBkIiBHOTMiOZjrktb+XGajuxhP46eeY3+KOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O4S2/c1-26-19(25)16-13-5-2-3-7-15(13)29-17(16)21-20(28)23-10-8-22(9-11-23)18(24)14-6-4-12-27-14/h4,6,12H,2-3,5,7-11H2,1H3,(H,21,28)

> <PUBCHEM_IUPAC_INCHIKEY>
SWVGNIHNHJNIRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
433.11299857

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)C(=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)C(=O)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.11299857

> <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>
1  15  8
1  21  8
10  15  8
10  20  8
20  21  8
25  26  8
26  27  8
27  28  8
5  25  8
5  28  8

$$$$