25163142
  -OEChem-05102404042D

 60 63  0     1  0  0  0  0  0999 V2000
    2.8660   -3.8795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.8230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -4.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -0.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468    1.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468    1.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -2.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.8230    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9487   -2.6770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8442   -3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -3.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6808    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7868    2.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    3.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    4.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -2.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -4.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -3.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -1.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -1.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -2.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -3.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   -2.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -2.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702   -3.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -4.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249    2.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234    3.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234    4.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249    4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453    5.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    5.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    0.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368   -4.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837   -4.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568   -3.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3450    4.6558    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 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  5 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
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 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
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 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
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 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 28 31  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  1  0  0  0  0
 29 57  1  0  0  0  0
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 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25163142

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
877

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACxQAAAHgQAQAAADCjF2ASywYMAAAqIAiVSUHDCABAlAhAIiBkIZMgIIDLglZGEIQhghgDoyYcYiICOAAAAgAACAAAAAAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-propyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(1,1-dioxo-3-thiolanyl)-N-propylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,4-dihydro-2<I>H</I>-quinolin-1-ylsulfonyl)-<I>N</I>-(1,1-dioxothiolan-3-yl)-<I>N</I>-propylbenzamide

> <PUBCHEM_IUPAC_NAME>
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,1-bis(oxidanylidene)thiolan-3-yl]-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-propyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(1,1-diketothiolan-3-yl)-N-propyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O5S2/c1-2-13-24(20-12-15-31(27,28)17-20)23(26)19-8-5-10-21(16-19)32(29,30)25-14-6-9-18-7-3-4-11-22(18)25/h3-5,7-8,10-11,16,20H,2,6,9,12-15,17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KRZHVRQCUYOQQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
476.14396435

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
476.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(C1CCS(=O)(=O)C1)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(C1CCS(=O)(=O)C1)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.14396435

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
17  24  8
17  26  8
21  22  8
21  28  8
22  29  8
23  24  8
23  27  8
26  30  8
27  30  8
28  31  8
29  32  8
31  32  8
10  8  3

$$$$