654407
  -OEChem-05062409582D

 59 62  0     1  0  0  0  0  0999 V2000
    8.9962    0.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962   -0.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0056    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  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 29  1  0  0  0  0
  7 32  1  0  0  0  0
  8 30  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 31  2  0  0  0  0
 25 49  1  0  0  0  0
 26 30  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
654407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
804

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAHgQQQAAADBzh2AYyx4LABAKIAiVSUHDCCBAhIgAIiBkObMgPJirE8ZuHMChm1Bna6YeQ0AMOIIAAAgACAABBAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,4-dioxan-2-ylmethyl)-4-methoxy-<I>N</I>-[(7-methoxy-2-oxo-1<I>H</I>-quinolin-3-yl)methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxidanylidene-1H-quinolin-3-yl)methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,4-dioxan-2-ylmethyl)-N-[(2-keto-7-methoxy-1H-quinolin-3-yl)methyl]-4-methoxy-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O7S/c1-29-18-5-7-21(8-6-18)33(27,28)25(14-20-15-31-9-10-32-20)13-17-11-16-3-4-19(30-2)12-22(16)24-23(17)26/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IZAZPLRAWSHEBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
474.14607235

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
474.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC2COCCO2)CC3=CC4=C(C=C(C=C4)OC)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC2COCCO2)CC3=CC4=C(C=C(C=C4)OC)NC3=O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.14607235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  20  8
10  22  8
11  12  3
15  19  8
15  20  8
18  23  8
18  24  8
19  21  8
21  22  8
21  25  8
22  26  8
23  27  8
24  28  8
25  31  8
26  30  8
27  29  8
28  29  8
30  31  8

$$$$