50897759
  -OEChem-05142400192D

 53 56  0     1  0  0  0  0  0999 V2000
    8.8427   -0.1833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8427   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -0.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -1.1833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3395   -2.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6026    0.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -1.7710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8427    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8427    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6026    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5087    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5087    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362   -2.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -3.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -2.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9617   -1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2779   -3.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9491   -2.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8427    3.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -3.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955    3.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0444    0.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    0.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0444    2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3844    0.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    0.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.1320    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 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 26  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
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  7 38  1  0  0  0  0
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  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 28  1  0  0  0  0
 22 26  2  0  0  0  0
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 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
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 25 29  2  0  0  0  0
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 26 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
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 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
50897759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgQQQAAADCzB3gY+x/LIFAKoAzV3VHDCiDAxIiAI2D2+bJgMZvLEsbuUMChm1BnI6AeY0YMOIAAAggACAQBAAAEEAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-(5-methoxy-2-methyl-phenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-(5-methoxy-2-methylphenyl)-1-(8-quinolinylsulfonyl)-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-(5-methoxy-2-methyl-phenyl)-1-quinolin-8-ylsulfonyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-(5-methoxy-2-methyl-phenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O4S/c1-15-10-11-17(29-2)14-18(15)24-22(26)19-8-5-13-25(19)30(27,28)20-9-3-6-16-7-4-12-23-21(16)20/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,24,26)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GVGXBKHGUARVSG-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
425.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)OC)NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)OC)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4

> <PUBCHEM_CACTVS_TPSA>
97

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
14  15  8
14  16  8
15  18  8
16  19  8
17  21  8
17  22  8
18  20  8
18  23  8
19  20  8
21  25  8
22  26  8
23  27  8
24  27  8
25  29  8
26  29  8
8  15  8
8  24  8
9  13  5

$$$$