168268671
  -OEChem-06192423322D

 39 39  0     0  0  0  0  0  0999 V2000
    7.1962   -2.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -3.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 21  3  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168268671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQQAAACAjB0AQywYPAAAKYBCVSUHDCABAhAgAIiBkIdIgI4CLAkZGUIAxglADIyAcQAAAAAAQAACAAACAACAAAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyano-N-[2-(diethylamino)-5-sulfamoyl-phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyano-N-[2-(diethylamino)-5-sulfamoylphenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyano-<I>N</I>-[2-(diethylamino)-5-sulfamoylphenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-cyano-N-[2-(diethylamino)-5-sulfamoylphenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyano-N-[2-(diethylamino)-5-sulfamoyl-phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyano-N-[2-(diethylamino)-5-sulfamoyl-phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N4O3S/c1-3-17(4-2)12-6-5-10(21(15,19)20)9-11(12)16-13(18)7-8-14/h5-6,9H,3-4,7H2,1-2H3,(H,16,18)(H2,15,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OXKJIDSUNUDJPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
310.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
310.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=C(C=C(C=C1)S(=O)(=O)N)NC(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=C(C=C(C=C1)S(=O)(=O)N)NC(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.10996162

> <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>
12  15  8
13  16  8
14  15  8
14  16  8
9  12  8
9  13  8

$$$$
