4877041
  -OEChem-06192423172D

 31 31  0     0  0  0  0  0  0999 V2000
    6.3301   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4877041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgYQQAAACAqB0CQywYLAAAKIACVSUHDCABAhBwAIiBgIZsgIICLBk5HEIAxglADIyIcQAAAAAAIAACAAABAABAAAQAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-chloro-5-(dimethylsulfamoyl)phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-chloranyl-5-(dimethylsulfamoyl)phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13ClN2O3S/c1-4-11(15)13-10-7-8(5-6-9(10)12)18(16,17)14(2)3/h4-7H,1H2,2-3H3,(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
OXFXDOLAQBMOPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
288.0335411

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)S(=O)(=O)C1=CC(=C(C=C1)Cl)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)S(=O)(=O)C1=CC(=C(C=C1)Cl)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.0335411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  14  8
11  15  8
14  15  8
8  10  8
8  9  8
9  11  8

$$$$
