22829045
  -OEChem-05082420532D

 49 52  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
    3.4030   -2.7500    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
    6.0010    2.7500    0.0000 N   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
    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
    9.4931    0.7153    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   -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
    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
    4.2690    2.7500    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
    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
    4.2690   -2.2500    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
    4.2690    0.7500    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
    3.4030   -3.7500    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
   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
    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
    4.2690    3.3700    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
    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
    2.8660    2.5600    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
    2.7830   -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
    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  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  5 27  1  0  0  0  0
  5 31  1  0  0  0  0
  6 30  1  0  0  0  0
  6 49  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  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 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  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 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 39  1  0  0  0  0
 23 28  1  0  0  0  0
 23 40  1  0  0  0  0
 24 29  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22829045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgQQSAAADAyB2AIyx4LABgKoA6RyQHDCCBAlIgAIiBm2bNgMJrLGtbuEcShk0BHI+Ye4yICOgMAAAAAQAAABgAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18N2O5S/c1-30-17-10-12-18(13-11-17)31(28,29)25-21-14-22(24-15-6-8-16(26)9-7-15)23(27)20-5-3-2-4-19(20)21/h2-14,24,26H,1H3/b25-21+

> <PUBCHEM_IUPAC_INCHIKEY>
BQUUTNOUIXDXTN-NJNXFGOHSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
434.09364285

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=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>
COC1=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>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.09364285

> <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>
10  16  8
15  18  8
16  19  8
17  21  8
17  22  8
18  19  8
20  23  8
20  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8
9  10  8
9  15  8

$$$$