9862076
 OpenBabel05082101102D

 34 35  0  0  0  0  0  0  0  0999 V2000
    7.2144    0.7003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.7003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.3913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    1.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    3.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -1.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -0.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -4.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 21  3  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9862076

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
516

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAIAQAAADAqBHyQzkJYIEACwByZiZDCCgC0hFKAJmCAoVpiIaKLBmRHUIAhogALIyCcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-2-cyano-N,N-dimethyl-5-(p-tolyl)imidazole-1-sulfonamide

>  <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1-imidazolesulfonamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-2-cyano-<I>N</I>,<I>N</I>-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide

>  <PUBCHEM_IUPAC_NAME>
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-2-cyano-N,N-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-2-cyano-N,N-dimethyl-5-(p-tolyl)imidazole-1-sulfonamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YXKMMRDKEKCERS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
324.044775

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H13ClN4O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
324.79

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl

>  <PUBCHEM_CACTVS_TPSA>
87.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.044775

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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  13  8
10  14  8
13  18  8
14  19  8
17  18  8
17  19  8
5  11  8
5  9  8
7  11  8
7  12  8
9  12  8

$$$$
