462919
  -OEChem-10101305032D

 32 33  0     0  0  0  0  0  0999 V2000
    5.1350    3.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
462919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQQAAADAiB2AAwwYLAAAaIAiVSUHDCABAlAgAIiBkAZMgIIDLAlZGEIQhglADIyYcYiACOAAQAAAAEAAAACAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-sulfamoylphenyl)-2-sulfanyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-mercapto-N-(4-sulfamoylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-(4-sulfamoylphenyl)-2-sulfanylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-sulfamoylphenyl)-2-sulfanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-mercapto-N-(4-sulfamoylphenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
MRLVIVXGUGNENL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
308.028934

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.37598

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)S

> <PUBCHEM_CACTVS_TPSA>
98.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.028934

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$