51051586
  -OEChem-05072416442D

 48 50  0     1  0  0  0  0  0999 V2000
    6.4053   -0.2224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053   -0.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053   -0.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -1.2224    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9021   -2.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1653    0.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -1.8102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9053   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053    0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393    2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1653    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -1.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989   -2.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   -3.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   -3.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118   -2.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808   -2.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5244   -1.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -3.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -3.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    0.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    2.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053    3.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1581    3.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6071    0.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6071    2.6105    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 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
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 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51051586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACx8AAAHgQQQAAADKjB3gQ+wfLIEAKoAzV3VHDCgDAxAiAI2D24ZJgIYPLAkbGUIAhglADIyAcYgYAOAAAAgAACAQAAAAEAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-tert-butyl-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-tert-butyl-1-(8-quinolinylsulfonyl)-2-pyrrolidinecarboxamide

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-tert-butyl-1-quinolin-8-ylsulfonyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-tert-butyl-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O3S/c1-18(2,3)20-17(22)14-9-6-12-21(14)25(23,24)15-10-4-7-13-8-5-11-19-16(13)15/h4-5,7-8,10-11,14H,6,9,12H2,1-3H3,(H,20,22)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HJGKILFBTDZUIR-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
361.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C1CCCN1S(=O)(=O)C2=CC=CC3=C2N=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)[C@@H]1CCCN1S(=O)(=O)C2=CC=CC3=C2N=CC=C3

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  18  8
14  19  8
18  20  8
19  21  8
20  22  8
20  23  8
21  22  8
23  25  8
24  25  8
7  18  8
7  24  8
8  12  5

$$$$