24686186
  -OEChem-04242421562D

 53 55  0     1  0  0  0  0  0999 V2000
    7.1962   -6.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 23  2  0  0  0  0
  8 26  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 46  1  0  0  0  0
 11 29  1  0  0  0  0
 11 31  2  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  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
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24686186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgYQQAAADB7h2iY+yZLIFAKoAjX3XHLCgDA1ByAI2Dl4btgKJvrBt52HMYxm1AHY6ceYkQIOCAAAACAEAAAQAAAAQAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-2-(4-methyl-3-morpholinosulfonyl-anilino)-2-oxo-ethyl] 6-chloropyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-3-pyridinecarboxylic acid [1-[4-methyl-3-(4-morpholinylsulfonyl)anilino]-1-oxopropan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] 6-chloranylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-chloronicotinic acid [2-keto-1-methyl-2-(4-methyl-3-morpholinosulfonyl-anilino)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22ClN3O6S/c1-13-3-5-16(11-17(13)31(27,28)24-7-9-29-10-8-24)23-19(25)14(2)30-20(26)15-4-6-18(21)22-12-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LYNOXDGGCBZEEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
467.0917843

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClN3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)C(C)OC(=O)C2=CN=C(C=C2)Cl)S(=O)(=O)N3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(=O)C(C)OC(=O)C2=CN=C(C=C2)Cl)S(=O)(=O)N3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.0917843

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  29  8
11  31  8
16  17  8
16  18  8
17  20  8
18  19  8
19  21  8
20  21  8
24  25  3
27  28  8
27  29  8
28  30  8
30  31  8

$$$$