52914810
  -OEChem-04262409152D

 58 61  0     1  0  0  0  0  0999 V2000
    7.3511    0.5960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511    0.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    0.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    0.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511   -0.4040    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8479   -1.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    1.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.9918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8511   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171    3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    3.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0171    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0171    3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4451   -0.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -2.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159   -2.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863   -2.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575   -2.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7265   -1.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701   -0.4548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -1.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -3.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -4.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -3.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -2.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -3.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -3.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -2.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    1.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    3.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    4.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    1.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1039    4.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5528    1.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5528    3.4289    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  5  1  0  0  0  0
  1 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 24  2  0  0  0  0
  9 18  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 34  1  0  0  0  0
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 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
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 20 40  1  0  0  0  0
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 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
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 26 27  2  0  0  0  0
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 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
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 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52914810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAACx/AAAHgQYQAAADKjB3gQ/8fLIEAKqAzd3dHDShDMxAiAd2D24ZJiIYPLA2fGUpAh4nQLIyAcYgYAOAAAAgAACAQAAAAEAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-(2-tert-butyl-5-methyl-pyrazol-3-yl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-(2-tert-butyl-5-methyl-3-pyrazolyl)-1-(8-quinolinylsulfonyl)-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-(2-<I>tert</I>-butyl-5-methylpyrazol-3-yl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-(2-tert-butyl-5-methyl-pyrazol-3-yl)-1-quinolin-8-ylsulfonyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-(2-tert-butyl-5-methyl-pyrazol-3-yl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N5O3S/c1-15-14-19(27(25-15)22(2,3)4)24-21(28)17-10-7-13-26(17)31(29,30)18-11-5-8-16-9-6-12-23-20(16)18/h5-6,8-9,11-12,14,17H,7,10,13H2,1-4H3,(H,24,28)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RQALBFRCBNHTDD-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
441.18346091

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.18346091

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  14  5
15  18  8
15  19  8
17  23  8
18  25  8
19  26  8
23  24  8
25  27  8
25  29  8
26  27  8
29  31  8
30  31  8
7  17  8
7  8  8
8  24  8
9  18  8
9  30  8

$$$$