60410925
  -OEChem-04262404452D

 47 48  0     0  0  0  0  0  0999 V2000
    2.0000    2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60410925

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABkAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgYQQAAADALF2CSyAYLAAAqIAiFSEHDCABAkDRAIiJkIBsgIIDKhlxGEIQhglgCoiYcYiACOBAAAgAAAAIAIAAEAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-3-(dimethylsulfamoyl)-N-(3-phenylsulfanylpropyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-3-(dimethylsulfamoyl)-N-[3-(phenylthio)propyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-3-(dimethylsulfamoyl)-<I>N</I>-(3-phenylsulfanylpropyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-3-(dimethylsulfamoyl)-N-(3-phenylsulfanylpropyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-3-(dimethylsulfamoyl)-N-(3-phenylsulfanylpropyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-3-(dimethylsulfamoyl)-N-[3-(phenylthio)propyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21ClN2O3S2/c1-21(2)26(23,24)17-13-14(9-10-16(17)19)18(22)20-11-6-12-25-15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UEQSXKUNVBAYSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
412.0682126

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21ClN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)S(=O)(=O)C1=C(C=CC(=C1)C(=O)NCCCSC2=CC=CC=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)S(=O)(=O)C1=C(C=CC(=C1)C(=O)NCCCSC2=CC=CC=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.0682126

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
12  17  8
14  18  8
17  18  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
9  13  8
9  14  8

$$$$