23581836
  -OEChem-04262421222D

105108  0     0  0  0  0  0  0999 V2000
   14.3032    7.3925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    9.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8032    8.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8032    6.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    9.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3654    3.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   13.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1692    6.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    9.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9013    5.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0353    4.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4372    7.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1692    5.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0353    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4372    8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5712    7.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3032    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5712    9.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051    7.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051    8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   10.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7673    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3032    4.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1692    3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6333    5.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7673    4.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822   11.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501   11.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4994    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6333    3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4994    4.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822   12.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501   12.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391   10.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   12.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7960    6.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0363    5.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6333    3.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
23581836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uABAAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAAAB1AAAHgQQSAAADgzB0gY/95LIFgKoAjd3dHDCiDkxMiAJ2Dg+fNiMZuLGuZuUcChs1BPI+SewwMAPAMAAAAAAAAABgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-hydroxyanilino)-3-pyridyl]-4-methoxy-benzenesulfonamide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-hydroxyanilino)-3-pyridinyl]-4-methoxybenzenesulfonamide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-hydroxyanilino)pyridin-3-yl]-4-methoxybenzenesulfonamide;(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-<I>N</I>-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-hydroxyanilino)pyridin-3-yl]-4-methoxybenzenesulfonamide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[(4-hydroxyphenyl)amino]pyridin-3-yl]-4-methoxy-benzenesulfonamide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4-hydroxyanilino)-3-pyridyl]-4-methoxy-benzenesulfonamide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33NO2.C18H17N3O4S/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22;1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29);2-12,21-22H,1H3,(H,19,20)/b9-6+,16-11+,19-8+,20-18+;

> <PUBCHEM_IUPAC_INCHIKEY>
SNBHXCZATFQMPH-MCCZODKGSA-N

> <PUBCHEM_EXACT_MASS>
762.34510650

> <PUBCHEM_MOLECULAR_FORMULA>
C44H50N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
763.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C.COC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C)/C.COC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
762.34510650

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  34  8
11  44  8
32  35  8
32  36  8
33  34  8
33  37  8
35  38  8
36  39  8
37  43  8
38  40  8
39  40  8
41  47  8
41  48  8
42  45  8
42  46  8
43  44  8
45  49  8
46  50  8
47  52  8
48  53  8
49  51  8
50  51  8
52  55  8
53  55  8

$$$$