645847
  -OEChem-04252417052D

 62 66  0     1  0  0  0  0  0999 V2000
    8.1282    0.2754    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6282    1.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282   -0.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8442    3.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6363    2.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.2246    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301   -3.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.2754    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2052    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8961    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9942    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7817   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7422    3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6443    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    0.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5152    1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716    2.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -0.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8313    3.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    3.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897    2.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -1.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -1.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    2.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5301   -3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    0.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3121   -3.7845    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
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  2 14  1  0  0  0  0
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  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
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 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
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 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
645847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
886

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA0YIEAAAAAAACRQAAAHgQQQAAADBzh2AYyx4LABAKIAiVSUHDCCBAhIgAIiBkO7MgPJirE8ZuHOCrk1BHa6YeQ0MIOwIACRAASQACBAASIACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-oxolanylmethyl)-2,3-dihydro-1,4-benzodioxin-6-sulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(5,7-dimethyl-2-oxo-1<I>H</I>-quinolin-3-yl)methyl]-<I>N</I>-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(5,7-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2-keto-5,7-dimethyl-1H-quinolin-3-yl)methyl]-N-(tetrahydrofurfuryl)-2,3-dihydro-1,4-benzodioxin-6-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N2O6S/c1-16-10-17(2)21-12-18(25(28)26-22(21)11-16)14-27(15-19-4-3-7-31-19)34(29,30)20-5-6-23-24(13-20)33-9-8-32-23/h5-6,10-13,19H,3-4,7-9,14-15H2,1-2H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VMOHYTAQHJCGDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
484.16680779

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
484.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CC3CCCO3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CC3CCCO3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5)C

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.16680779

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  12  3
16  18  8
16  20  8
17  22  8
17  23  8
18  19  8
19  21  8
19  24  8
21  28  8
22  25  8
23  27  8
24  30  8
25  26  8
26  27  8
28  29  8
29  30  8
9  20  8
9  21  8

$$$$