28818988
  -OEChem-06202408572D

 38 39  0     0  0  0  0  0  0999 V2000
    7.3402   -3.7739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.9829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -3.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -3.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -2.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    1.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    2.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    2.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    1.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    3.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    4.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    4.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -2.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -2.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815   -2.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28818988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgYQQAAACAvh1kY+gZPMFAKoATV3VHDCgDA3AiAA2D24ZNhKYPLAlbHXAQxglCDYyYYYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-chloroacetyl)-1-methyl-4-morpholinosulfonyl-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-chloro-1-oxoethyl)-1-methyl-4-(4-morpholinylsulfonyl)-2-pyrrolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-chloroacetyl)-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-chloroacetyl)-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-chloranylethanoyl)-1-methyl-4-morpholin-4-ylsulfonyl-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-chloroacetyl)-1-methyl-4-morpholinosulfonyl-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16ClN3O5S/c1-15-8-9(6-10(15)12(18)14-11(17)7-13)22(19,20)16-2-4-21-5-3-16/h6,8H,2-5,7H2,1H3,(H,14,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
NPNTTXBIIUFHFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
349.0499195

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16ClN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
349.79

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=C1C(=O)NC(=O)CCl)S(=O)(=O)N2CCOCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=C1C(=O)NC(=O)CCl)S(=O)(=O)N2CCOCC2

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.0499195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13  16  8
13  17  8
17  18  8
9  16  8
9  18  8

$$$$
