54693360
  -OEChem-04252409022D

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    5.5443   -0.8586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.5981    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0538    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
   10.1279   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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
   10.6279   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.9199    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
   13.6279   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.5304    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
   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
    8.8179   -2.3228    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
   14.1648   -1.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9379   -0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0910   -0.6099    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
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 43  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 36  1  0  0  0  0
  9 27  3  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 24  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQQCAAADAyF2ASywYPAAgicBiVSUACjAYAhKhAIiBQIbMgIpiLgkZGEcAxm1AHo2Q+QAAAMAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4O3S2/c1-22(2)11-5-3-10(4-6-11)20-15(25)9-26-18-12(8-19)16-17(27-18)13(23)7-14(24)21-16/h3-7H,9H2,1-2H3,(H,20,25)(H2,21,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ODJATILZKRNPLD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
400.06638273

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

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

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

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.06638273

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
15  20  8
15  21  8
16  22  8
16  23  8
17  18  8
20  22  8
21  23  8
6  10  8
6  18  8

$$$$