54693349
  -OEChem-05102402282D

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   13.1279   -1.7859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1279   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1279   -1.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8550    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8179   -2.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -3.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -3.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0910   -2.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9379   -3.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648   -2.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
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  8 18  1  0  0  0  0
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  9 22  3  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54693349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQQCAAADAyF2ACywYLAAgicBiVSUACjAYAhKhAIiBwAbMgIpiLgkZGEcAxm1AHo2Q+QAAAMAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-[4-(methylthio)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3-cyano-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridin-2-yl)sulfanyl]-<I>N</I>-(4-methylsulfanylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(4-methylsulfanylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-[4-(methylthio)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O3S3/c1-24-10-4-2-9(3-5-10)19-14(23)8-25-17-11(7-18)15-16(26-17)12(21)6-13(22)20-15/h2-6H,8H2,1H3,(H,19,23)(H2,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UXTDNGVQHWCJQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
403.01190481

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N3O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=CC=C(C=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=CC=C(C=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.01190481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
1  13  8
10  11  8
10  12  8
11  14  8
12  13  8
14  15  8
15  16  8
18  20  8
18  21  8
20  24  8
21  25  8
23  24  8
23  25  8
7  10  8
7  16  8

$$$$