49842897
  -OEChem-05122403152D

 52 55  0     1  0  0  0  0  0999 V2000
    7.8916   -0.1833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8916   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -0.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -1.1833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3884   -2.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    0.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4374   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6516    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5577    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5352   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7852   -2.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564   -3.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -2.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8231   -3.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6444    3.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5851   -2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -3.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -3.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
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  9 32  1  0  0  0  0
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 23 28  1  0  0  0  0
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 24 43  1  0  0  0  0
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 27 48  1  0  0  0  0
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 29 51  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49842897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgQQQAAADCjB3gQ+wfLIEAKoAzV3VHDCgDAxAiAI2D24ZJgIYPLAkbGUIAhglADIyAcYgYAOQAAAwAACAQCAAAGAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-(2,5-dimethylphenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-(2,5-dimethylphenyl)-1-(8-quinolinylsulfonyl)-2-pyrrolidinecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
(2S)-N-(2,5-dimethylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-(2,5-dimethylphenyl)-1-quinolin-8-ylsulfonyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-(2,5-dimethylphenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O3S/c1-15-10-11-16(2)18(14-15)24-22(26)19-8-5-13-25(19)29(27,28)20-9-3-6-17-7-4-12-23-21(17)20/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,24,26)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QJNWPHOXGBKSAD-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
409.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

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

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

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
16  20  8
16  21  8
17  19  8
17  22  8
18  19  8
20  24  8
21  23  8
22  27  8
23  28  8
24  28  8
25  27  8
7  14  8
7  25  8
8  12  5

$$$$