50897761
  -OEChem-05132419332D

 49 52  0     1  0  0  0  0  0999 V2000
    2.0000   -2.8514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0826   -1.7710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3916   -2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916   -2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.4913    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
   10.5577    2.3375    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
    4.9726   -0.1749    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
    2.5352   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.3268   -3.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   -2.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    2.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    3.4367    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
    3.8231   -3.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    0.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    2.6496    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
    5.3874   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -1.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
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  7 17  1  0  0  0  0
  7 37  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 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 36  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 28  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 44  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50897761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgYQQAAADCrB3iQ+wfLIEAKoAzV3VHDCgDAxByAI2D24ZpgIYPLBk7GUIAhglADIyAcYgYAOBAAAgAICAQAIAAEABAQCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20ClN3O3S/c1-14-9-10-16(22)13-17(14)24-21(26)18-7-4-12-25(18)29(27,28)19-8-2-5-15-6-3-11-23-20(15)19/h2-3,5-6,8-11,13,18H,4,7,12H2,1H3,(H,24,26)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AKYGJQQKNQHYCE-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
429.0913904

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.9

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

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

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.0913904

> <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>
14  15  8
14  16  8
15  18  8
16  19  8
17  21  8
17  23  8
18  20  8
18  22  8
19  20  8
21  26  8
22  25  8
23  28  8
24  25  8
26  29  8
28  29  8
8  15  8
8  24  8
9  13  5

$$$$