20176406
  -OEChem-05142409472D

 62 64  0     0  0  0  0  0  0999 V2000
    6.2633   -1.6970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -0.1092    0.0000 S   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
    2.9511   -2.0571    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
    3.4863   -0.4099    0.0000 O   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
    6.3203    1.3908    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
    5.4543    2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4543   -1.1092    0.0000 C   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
    8.2690    6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7341   -5.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8437    1.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    1.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1082    4.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    4.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.2008    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
    9.3856    5.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    6.6596    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
    4.0021   -3.9587    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
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  8 14  1  0  0  0  0
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  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 43  1  0  0  0  0
 10 24  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20176406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADATh2AYzjYPABEiMAqnS2ACDCIBlKBkIiBGOTMiOZjrktbuXGajuxhP46eaYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N4O4S2/c1-5-25(6-2)20(27)18-15(3)17(21(28)29-4)19(32-18)23-22(31)26-11-9-24(10-12-26)14-16-8-7-13-30-16/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,23,31)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBQRPGSHHKSMLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
478.17084780

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
478.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(=O)C1=C(C(=C(S1)NC(=S)N2CCN(CC2)CC3=CC=CO3)C(=O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C(=O)C1=C(C(=C(S1)NC(=S)N2CCN(CC2)CC3=CC=CO3)C(=O)OC)C

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.17084780

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
17  19  8
18  20  8
19  23  8
20  21  8
21  22  8
23  25  8
3  17  8
3  25  8

$$$$