51524138
  -OEChem-05042418112D

 42 44  0     0  0  0  0  0  0999 V2000
    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
   10.1279   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.7859    0.0000 O   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  5  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
    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
   10.1279   -1.7859    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
    2.8660    0.4462    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
   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
   10.6279   -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
   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
    5.8550    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.8122    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
    3.7320    1.5662    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
    2.3291   -0.8638    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
   10.3179   -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
   11.9379   -3.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    0.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    1.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    1.1222    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
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 26  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 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 22 25  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51524138

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQQAAAADAyF2AKyx4LABAicBqVSUACjCYAlKhAIiBUHbMkOpzrktZuFMaxl1BX46U+4YAwMAEAACAAAEAAAgAAQAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-cyano-2-[2-(2,4-dimethoxyanilino)-2-oxo-ethyl]sulfanyl-7-oxo-4H-thieno[3,2-b]pyridin-5-olate

> <PUBCHEM_IUPAC_CAS_NAME>
3-cyano-2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]thio]-7-oxo-4H-thieno[3,2-b]pyridin-5-olate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-cyano-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-7-oxo-4<I>H</I>-thieno[3,2-b]pyridin-5-olate

> <PUBCHEM_IUPAC_NAME>
3-cyano-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-7-oxo-4H-thieno[3,2-b]pyridin-5-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-cyano-2-[2-[(2,4-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-7-oxidanylidene-4H-thieno[3,2-b]pyridin-5-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cyano-2-[[2-(2,4-dimethoxyanilino)-2-keto-ethyl]thio]-7-keto-4H-thieno[3,2-b]pyridin-5-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O5S2/c1-25-9-3-4-11(13(5-9)26-2)20-15(24)8-27-18-10(7-19)16-17(28-18)12(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,23)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
IETLTHBAPNUSNT-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
416.03748790

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N3O5S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

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

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

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.03748790

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  12  8
1  14  8
11  12  8
11  13  8
12  15  8
13  14  8
15  19  8
16  20  8
16  22  8
18  19  8
20  23  8
22  25  8
23  24  8
24  25  8
8  11  8
8  18  8

$$$$