50918542
  -OEChem-05122413162D

 49 52  0     1  0  0  0  0  0999 V2000
    3.0000   -0.4776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564    0.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5224    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5032    1.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -1.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -3.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.1101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8916    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837    3.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    0.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    2.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    1.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    0.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    2.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    2.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    2.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    0.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428    0.7795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4813    1.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6038    4.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    3.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1158   -0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971    0.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4990    0.8238    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  7  1  0  0  0  0
  1 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
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  9 17  2  0  0  0  0
 10 20  2  0  0  0  0
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 11 15  1  1  0  0  0
 11 30  1  0  0  0  0
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 12 31  1  0  0  0  0
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 14 34  1  0  0  0  0
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 18 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 23 42  1  0  0  0  0
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 26 28  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50918542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQUQAAADCzB3gYyx7LQBAKpAyVyUnDCCBQgMgAomL2+fJoMZrKEsbuUMCxm1pGI6AeYwSAOAAAAACAIASAAAAAAQBACQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-<I>N</I>-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-benzofurazan-4-ylsulfonyl-N-o-anisyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O5S/c1-27-16-9-3-2-6-13(16)12-20-19(24)15-8-5-11-23(15)29(25,26)17-10-4-7-14-18(17)22-28-21-14/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3,(H,20,24)/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WPKIHIGHUMTVID-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
416.11544092

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1CNC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=NON=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1CNC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=NON=C43

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.11544092

> <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>
10  20  8
11  15  5
16  17  8
16  19  8
17  20  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
5  10  8
5  9  8
9  17  8

$$$$