16226935
  -OEChem-06202408562D

 38 38  0     0  0  0  0  0  0999 V2000
    7.1962    3.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  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 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 18  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
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16226935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgYQQAAACAvB0EQywYPAAAKIACVSUHDCABAhAgAIiBgIdIhIYCLAkZHUIAxglADIyAcQAAAAAAQAACAAACAACAAAQAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18ClN3O3S/c1-3-16(4-2)11-6-5-9(20(14,18)19)7-10(11)15-12(17)8-13/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H2,14,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WQANNCFEHNFGDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
319.0757403

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
319.81

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.0757403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

$$$$
