5309754
  -OEChem-05082417462D

 57 60  0     1  0  0  0  0  0999 V2000
    4.4487   -2.0709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -1.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109   -4.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860    3.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.5709    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0134    1.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407   -4.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.5764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0468   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468   -2.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428    3.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666    0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780    4.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    0.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9791   -2.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4237    1.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -1.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -1.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9590    2.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    1.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
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  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
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  9 41  1  0  0  0  0
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 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 37  1  0  0  0  0
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 14 39  1  0  0  0  0
 16 17  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19 22  2  0  0  0  0
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 23 46  1  0  0  0  0
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 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
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 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5309754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQQAAADCzB2AYyx4LABAKIAiVSUHDCCBAhIgAIiBmPbIgOZzLEsbuVMChl1BXY6Ae46YyeAEQAiAACEAAAiAEQAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,4-dimethoxyphenyl)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,4-dimethoxyphenyl)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,4-dimethoxyphenyl)-1-[(2-oxo-3,4-dihydro-1<I>H</I>-quinolin-6-yl)sulfonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2,4-dimethoxyphenyl)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,4-dimethoxyphenyl)-1-[(2-oxidanylidene-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,4-dimethoxyphenyl)-1-[(2-keto-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O6S/c1-30-15-6-8-18(20(13-15)31-2)24-22(27)19-4-3-11-25(19)32(28,29)16-7-9-17-14(12-16)5-10-21(26)23-17/h6-9,12-13,19H,3-5,10-11H2,1-2H3,(H,23,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HUBCXIMOZJYFIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
459.14640670

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
459.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)NC(=O)C2CCCN2S(=O)(=O)C3=CC4=C(C=C3)NC(=O)CC4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)NC(=O)C2CCCN2S(=O)(=O)C3=CC4=C(C=C3)NC(=O)CC4)OC

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.14640670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  15  3
16  17  8
16  19  8
17  18  8
18  20  8
19  22  8
20  22  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$