70639005
  -OEChem-05062405032D

 35 37  0     0  0  0  0  0  0999 V2000
    6.5368    3.2548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073    3.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    2.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    6.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    8.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    5.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    4.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    5.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    5.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    1.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    6.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618    8.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879    8.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  4 19  2  0  0  0  0
  5 24  1  0  0  0  0
  5 33  1  0  0  0  0
  6 24  2  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70639005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiBQAAAHgQQCAAADAyB2AAwyYLAAgqIAqTSSHDCAAAlChAIiBmAZMgKJDrglbGEMYhgkAD42ccYiMCOgAQAwAAWAAAACAGAACwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,7,7-trioxo-4H-benzothiopheno[3,2-f]quinoline-3-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,7,7-trioxo-4<I>H</I>-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_NAME>
1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,7,7-tris(oxidanylidene)-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,7,7-triketo-4H-benzothiopheno[3,2-f]quinoline-3-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H9NO5S.H2O/c18-11-7-10(16(19)20)17-9-5-6-13-14(15(9)11)8-3-1-2-4-12(8)23(13,21)22;/h1-7H,(H,17,18)(H,19,20);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
DUKFNVPIHVJQLV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
345.03070824

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
345.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=C(S2(=O)=O)C=CC4=C3C(=O)C=C(N4)C(=O)O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=C(S2(=O)=O)C=CC4=C3C(=O)C=C(N4)C(=O)O.O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.03070824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  12  8
11  17  8
12  18  8
13  14  8
13  19  8
14  16  8
15  16  8
17  20  8
18  21  8
19  23  8
20  21  8
22  23  8
8  14  8
8  22  8
9  10  8
9  13  8

$$$$