54691677
  -OEChem-05251304382D

 37 40  0     0  0  0  0  0  0999 V2000
    5.5443   -0.7916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115   -2.5236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115   -0.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -3.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -0.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9267   -2.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9267   -0.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2969    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 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  2  0  0  0  0
  6 22  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 25  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 25  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 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 33  1  0  0  0  0
 24 27  1  0  0  0  0
 24 34  1  0  0  0  0
 26 27  2  0  0  0  0
 26 35  1  0  0  0  0
 27 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABgAAAAAAAAAAAAAAAAAWJAAAAwQAAAAAAAAFgB/AAAHgQQCAAADAyF3gCx0bLIEgi8ByVydACj8alhKjlJmDwwbNiIpqLgmZGEcAxu1QPo2S+QAAAMAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H10N4O3S3/c18-6-8-14-15(10(22)5-12(23)20-14)27-16(8)25-7-13(24)21-17-19-9-3-1-2-4-11(9)26-17/h1-5H,7H2,(H,19,21,24)(H2,20,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
UZHXBLBWHKAGOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
413.991503

> <PUBCHEM_MOLECULAR_FORMULA>
C17H10N4O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4813

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C#N

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.991503

> <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>
45

> <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  16  8
16  17  8
19  20  8
19  23  8
20  24  8
23  26  8
24  27  8
26  27  8
3  19  8
3  21  8
7  11  8
7  17  8
9  20  8
9  21  8

$$$$