19686844
  -OEChem-04162415112D

 55 58  0     0  0  0  0  0  0999 V2000
    5.7281   -2.1538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -0.5660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    5.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -2.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    0.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    2.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -0.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7851   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    4.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068   -3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    4.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -5.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    1.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    3.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    2.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    2.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    3.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -0.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935    3.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -4.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712   -4.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084   -3.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -4.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -3.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8504    4.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860    6.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -6.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324   -4.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -6.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  1  0  0  0  0
  5 32  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 16  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 17 22  2  0  0  0  0
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 20 23  1  0  0  0  0
 21 26  2  0  0  0  0
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 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 30  2  0  0  0  0
 27 47  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
19686844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAAAB8AAAHgQQAAAADATh2AYzjYPABEiMAqnS2AKDCIBlKBkIiBHOTMiOZjrktb+XOajuxhP46eeY3+KOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O4S2/c1-15-18(16-7-4-3-5-8-16)19(22(28)29-2)20(32-15)24-23(31)26-12-10-25(11-13-26)21(27)17-9-6-14-30-17/h3-9,14H,10-13H2,1-2H3,(H,24,31)

> <PUBCHEM_IUPAC_INCHIKEY>
NEBZYUBQSDEHGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
469.11299857

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
469.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.11299857

> <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  16  8
1  20  8
16  18  8
17  22  8
18  19  8
19  20  8
21  26  8
21  27  8
22  25  8
25  28  8
26  29  8
27  30  8
29  31  8
30  31  8
4  17  8
4  28  8

$$$$