5680788
  -OEChem-05132407072D

 42 45  0     0  0  0  0  0  0999 V2000
    8.5991   -1.3988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697   -2.8933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -2.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3787   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859   -0.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    2.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    0.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    1.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076   -0.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6644   -2.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8000   -3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  6 26  1  0  0  0  0
  6 42  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 27 28  2  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5680788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
764

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABgAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQSAAADAyF2ACwx4LAAgqsA6RyQHDDAZAlKhBIiBm2bNgIJrLilbOEcQhk0BHo2Ye4yICOgEAAAAAQAAAAgAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(NZ)-N-[3-(4-hydroxyanilino)-4-oxo-1-naphthylidene]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
(NZ)-N-[3-(4-hydroxyanilino)-4-oxo-1-naphthalenylidene]-2-thiophenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>N</I><I>Z</I>)-<I>N</I>-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
(NZ)-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(NZ)-N-[3-[(4-hydroxyphenyl)amino]-4-oxidanylidene-naphthalen-1-ylidene]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(NZ)-N-[3-(4-hydroxyanilino)-4-keto-1-naphthylidene]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14N2O4S2/c23-14-9-7-13(8-10-14)21-18-12-17(15-4-1-2-5-16(15)20(18)24)22-28(25,26)19-6-3-11-27-19/h1-12,21,23H/b22-17-

> <PUBCHEM_IUPAC_INCHIKEY>
YXKCWSSSTBYFQS-XLNRJJMWSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
410.03949928

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NS(=O)(=O)C3=CC=CS3)C=C(C2=O)NC4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)/C(=N\S(=O)(=O)C3=CC=CS3)/C=C(C2=O)NC4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.03949928

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
15  18  8
16  19  8
17  21  8
17  22  8
18  19  8
2  20  8
2  28  8
20  23  8
21  24  8
22  25  8
23  27  8
24  26  8
25  26  8
27  28  8
9  10  8
9  15  8

$$$$