55433214
  -OEChem-05042411102D

 51 53  0     1  0  0  0  0  0999 V2000
    8.1282    0.2673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.2673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.2327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641    3.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.7673    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301   -2.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3961   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -2.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -2.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -4.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    3.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    4.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    4.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    3.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    3.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    4.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    4.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    1.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -4.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 25  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 26  1  0  0  0  0
 17 25  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  2  0  0  0  0
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 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55433214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBkAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHwYQQAAADCrF2CyyAYLAAAqIAiFSEHDCABAkDRAIiJkIBsgIIDKhlxGEIQhglgCojYcYiICOAAIAgAAFAAAABAEAAAoAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(6-fluorothiochroman-4-yl)-5-[isopropyl(methyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-yl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(6-fluoro-3,4-dihydro-2<I>H</I>-thiochromen-4-yl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(6-fluoranyl-3,4-dihydro-2H-thiochromen-4-yl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(6-fluorothiochroman-4-yl)-5-[isopropyl(methyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22ClFN2O3S2/c1-12(2)24(3)29(26,27)14-5-6-17(21)15(11-14)20(25)23-18-8-9-28-19-7-4-13(22)10-16(18)19/h4-7,10-12,18H,8-9H2,1-3H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GEYLTJJAAYIJOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
456.0744408

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClFN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
457.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(C)S(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)NC2CCSC3=C2C=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(C)S(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)NC2CCSC3=C2C=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.0744408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  14  8
12  17  8
14  20  8
16  21  8
16  26  8
17  25  8
19  21  8
19  28  8
20  27  8
25  27  8
26  29  8
28  29  8
10  8  3

$$$$