5288641
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 34 37  0     0  0  0  0  0  0999 V2000
   -0.1819    0.3590    0.4903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    4.1402    7.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    2.0013    3.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -1.1203    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    0.6806    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    0.5662   -0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    3.2616    6.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    3.3720    5.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    2.9311    5.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    2.3663    3.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    2.8840    5.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    2.6671    4.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    3.5587    5.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    2.5648    5.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    3.0805    6.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    2.4172    4.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    1.6589    2.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.2542    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    2.2506    3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    1.5502    1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    2.2979    5.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    3.3190    7.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    2.5419    6.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    3.0502    7.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    3.6112    7.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    1.4291    2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    3.6920    5.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    2.4745    3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.2304    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    1.9008    4.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.7159    8.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208    2.3362    6.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    3.2384    8.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -1.7064    0.1394 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

$$$$