22524940
  -OEChem-04242420582D

 51 54  0     0  0  0  0  0  0999 V2000
    6.8671   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  5 31  1  0  0  0  0
  5 51  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 26  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22524940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
813

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgQQSAAADAyB2AAyx4LAAgKoA6RyQHDCABAlIgAIiBm2bNgIJrLClbOEcQhk0BHI2Ye4yICOkEAAAAAQAAAggAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxo-1-naphthylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
(NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxo-1-naphthalenylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>N</I><I>E</I>)-4-ethyl-<I>N</I>-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
(NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(NE)-4-ethyl-N-[3-[(4-hydroxyphenyl)amino]-4-oxidanylidene-naphthalen-1-ylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(NE)-4-ethyl-N-[3-(4-hydroxyanilino)-4-keto-1-naphthylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20N2O4S/c1-2-16-7-13-19(14-8-16)31(29,30)26-22-15-23(25-17-9-11-18(27)12-10-17)24(28)21-6-4-3-5-20(21)22/h3-15,25,27H,2H2,1H3/b26-22+

> <PUBCHEM_IUPAC_INCHIKEY>
GRBKSRVYRYYYRE-XTCLZLMSSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
432.11437830

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)S(=O)(=O)N=C2C=C(C(=O)C3=CC=CC=C32)NC4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)S(=O)(=O)/N=C/2\C=C(C(=O)C3=CC=CC=C32)NC4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.11437830

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  18  8
14  19  8
15  23  8
16  21  8
16  22  8
17  24  8
18  21  8
19  22  8
23  24  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  15  8
8  9  8
9  17  8

$$$$