5288641
  -OEChem-10101305032D

 34 37  0     0  0  0  0  0  0999 V2000
    3.4030   -0.8085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309   -1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    0.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    0.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -2.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2084    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9527    1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    3.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7465    2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7045   -0.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -3.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    2.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    1.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    3.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2080    3.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5288641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgBQAAAHgQQCAAADAyB2AAwwYLAAIKIAqVSUHDCAEAlAgAIiBmAZMgIIDrAlbGEIYhglADIyccciICOAAQAgAACAAAACAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-2-oxo-3-(3-oxoindolin-2-ylidene)indoline-5-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-2-oxo-3-(3-oxo-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
(3Z)-2-oxo-3-(3-oxo-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-2-oxidanylidene-3-(3-oxidanylidene-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-2-keto-3-(3-ketoindolin-2-ylidene)indoline-5-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-

> <PUBCHEM_IUPAC_INCHIKEY>
IHBOEHLUIBMBMY-YPKPFQOOSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
342.031042

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
342.326

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C3C4=C(C=CC(=C4)S(=O)(=O)O)NC3=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)/C(=C/3\C4=C(C=CC(=C4)S(=O)(=O)O)NC3=O)/N2

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.031042

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
37

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  17  8
12  19  8
14  15  8
14  21  8
15  22  8
17  18  8
18  20  8
19  20  8
21  23  8
22  24  8
23  24  8

$$$$