16019819
  -OEChem-04252400152D

 56 59  0     1  0  0  0  0  0999 V2000
    5.4641   -2.6727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -3.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -4.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1727    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -4.7074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6727    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -2.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -2.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -5.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -2.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    5.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 29  2  0  0  0  0
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  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  8 48  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
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 19 23  2  0  0  0  0
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 23 26  1  0  0  0  0
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 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16019819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgQQQAAADQjB2AQywYLAAAKIAiVSUHDCABAhAgAIiBkIZMgIIDrA0ZGEIAhglADIyYcYgYAOCAQAgAACAAAQCAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethylphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethylphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-ethylphenyl)-1-[(2-oxo-1<I>H</I>-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethylphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethylphenyl)-1-[(2-oxidanylidene-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-ethylphenyl)-1-[(2-keto-1H-quinolin-6-yl)sulfonyl]nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O4S/c1-2-16-5-8-19(9-6-16)24-23(28)18-4-3-13-26(15-18)31(29,30)20-10-11-21-17(14-20)7-12-22(27)25-21/h5-12,14,18H,2-4,13,15H2,1H3,(H,24,28)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HNYSYVJSTJGWRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
439.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C=C4

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
15  16  8
15  17  8
16  18  8
17  21  8
18  20  8
18  22  8
19  23  8
19  24  8
20  21  8
22  28  8
23  26  8
24  27  8
25  26  8
25  27  8
28  29  8
8  20  8
8  29  8
9  14  3

$$$$