16330874
  -OEChem-05072412432D

 39 41  0     1  0  0  0  0  0999 V2000
    5.5321    3.7073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    3.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -1.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -3.8753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -3.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16330874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABkAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgYQQAAADCrF2CSwAYLAAAqIAiFSEHDCABAkDRAIiJkIBsgIIDKhlxGEIQhglgCoiYcYiICOBAAAgAAEAIAIAAEAAAgBAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-3-sulfamoyl-N-thiochroman-4-yl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-(3,4-dihydro-2H-1-benzothiopyran-4-yl)-3-sulfamoylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-<I>N</I>-(3,4-dihydro-2<I>H</I>-thiochromen-4-yl)-3-sulfamoylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-sulfamoylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-sulfamoyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-3-sulfamoyl-N-thiochroman-4-yl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN2O3S2/c17-12-6-5-10(9-15(12)24(18,21)22)16(20)19-13-7-8-23-14-4-2-1-3-11(13)14/h1-6,9,13H,7-8H2,(H,19,20)(H2,18,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LCOYYIYBAKWSIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
382.0212624

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
382.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSC2=CC=CC=C2C1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSC2=CC=CC=C2C1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.0212624

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
11  14  8
13  16  8
14  18  8
16  19  8
17  20  8
17  22  8
18  19  8
20  21  8
21  23  8
22  24  8
23  24  8
9  7  3

$$$$