54737176
  -OEChem-05132408492D

 46 48  0     0  0  0  0  0  0999 V2000
    5.5443   -0.7811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -3.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -3.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261    2.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    1.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    0.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    1.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    1.1997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0910   -2.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9379   -3.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 34  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  2  0  0  0  0
 24 35  1  0  0  0  0
 25 26  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 27 37  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737176

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQQCAAADAyF2AKyx4LABgiMAiVSUACDCYAlKhAIiBUHbMgOJzrk9ZuFcaxn1BX4+Ue4dAwMAEAACAAAEAAAgAAQAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(2,4-dimethoxyanilino)-2-oxo-ethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]thio]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(2,4-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(2,4-dimethoxyanilino)-2-keto-ethyl]thio]-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O6S2/c1-26-8-3-4-9(11(5-8)27-2)20-13(24)7-28-18-14(17(19)25)15-16(29-18)10(22)6-12(23)21-15/h3-6H,7H2,1-2H3,(H2,19,25)(H,20,24)(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SLIXPQNJRNGNDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
435.05587762

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

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

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

> <PUBCHEM_CACTVS_TPSA>
194

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.05587762

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
1  15  8
12  13  8
12  14  8
13  16  8
14  15  8
16  18  8
17  18  8
21  23  8
21  24  8
23  25  8
24  27  8
25  26  8
26  27  8
9  12  8
9  17  8

$$$$