2955451
  -OEChem-04262423392D

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    7.1863   -0.1092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    5.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -3.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    3.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -4.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5421   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999    4.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9173    0.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2371   -5.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5392   -4.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288    3.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -3.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8084   -2.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
2955451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYzjYPABEiMAqnS2AKDCIBlKBkIiBHOTMiOZjrktb+XGajuxhP46eaYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O5S2/c1-5-24(6-2)20(28)17-14(3)16(21(29)30-4)18(33-17)23-22(32)26-11-9-25(10-12-26)19(27)15-8-7-13-31-15/h7-8,13H,5-6,9-12H2,1-4H3,(H,23,32)

> <PUBCHEM_IUPAC_INCHIKEY>
JYAUCGNLNUPELA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
492.15011235

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
492.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(=O)C1=C(C(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C(=O)C1=C(C(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC)C

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.15011235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  18  8
1  22  8
18  20  8
19  24  8
20  21  8
21  22  8
24  29  8
29  30  8
4  19  8
4  30  8

$$$$