19686843
  -OEChem-05102406192D

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   11.7204   -0.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7240   -2.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -1.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247   -1.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -0.4474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
19686843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAsAAAABgAAAACR4AAAHgQQAAAADATh2AYzjYPABEiMAqnS2AKDCIBlKBkIiBHOTMiOZjrktb+XGajuxhP46eeY3+KOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4<I>H</I>-cyclohepta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O4S2/c1-2-28-21(27)18-15-7-4-3-5-9-17(15)31-19(18)23-22(30)25-12-10-24(11-13-25)20(26)16-8-6-14-29-16/h6,8,14H,2-5,7,9-13H2,1H3,(H,23,30)

> <PUBCHEM_IUPAC_INCHIKEY>
POFPIVZVRYRQRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
461.14429870

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
461.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)N3CCN(CC3)C(=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)N3CCN(CC3)C(=O)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.14429870

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  22  8
11  16  8
11  21  8
21  22  8
26  27  8
27  29  8
29  30  8
6  26  8
6  30  8

$$$$