54691645
  -OEChem-04262407332D

 39 41  0     0  0  0  0  0  0999 V2000
   12.1279   -3.0849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.4256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.3792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    3.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.8898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -2.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379    0.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    0.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    1.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    1.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 24  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 22 33  1  0  0  0  0
 23 26  2  0  0  0  0
 23 34  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABkAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgYQCAAADA6F2CKyx4LABgicBiVSUACjCYAhLxAIiBQHbsgOpiLls5uFcCxm1BH4+Q+QQAAMACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12ClN3O4S2/c1-25-12-3-2-8(18)4-10(12)20-14(24)7-26-17-9(6-19)15-16(27-17)11(22)5-13(23)21-15/h2-5H,7H2,1H3,(H,20,24)(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
JSQDRBKFNWSSOZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
420.9957759

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12ClN3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.9957759

> <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>
11  12  8
11  13  8
12  15  8
13  14  8
15  16  8
16  17  8
19  21  8
19  22  8
2  12  8
2  14  8
21  23  8
22  25  8
23  26  8
25  26  8
8  11  8
8  17  8

$$$$