51516822
  -OEChem-04262401112D

 38 40  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
    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
    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
   10.1279   -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   -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
    5.8550    1.7014    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
   12.1279   -1.7859    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
    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
   12.7479   -1.7859    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
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 23  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 23  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51516822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQQAAAADAyF2AKyx4LABAicBqVSUACjCYAlKhAIiBUHbMkOpjrktZuFMaxk1BH46U+YQAAMAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O4S2/c1-24-12-5-3-2-4-10(12)19-14(23)8-25-17-9(7-18)15-16(26-17)11(21)6-13(22)20-15/h2-6H,8H2,1H3,(H,19,23)(H2,20,21,22)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
HOSMIRBWUVGCSF-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
386.02692322

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12N3O4S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1NC(=O)CSC2=C(C3=C(S2)C(=O)C=C(N3)[O-])C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1NC(=O)CSC2=C(C3=C(S2)C(=O)C=C(N3)[O-])C#N

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.02692322

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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  17  8
16  17  8
18  20  8
18  21  8
20  22  8
21  24  8
22  25  8
24  25  8
7  10  8
7  16  8

$$$$