56111415
  -OEChem-04262410092D

 50 53  0     0  0  0  0  0  0999 V2000
    5.1945   -1.2929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128   -1.2618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8683   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7134    0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7134   -1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -2.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415   -0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -1.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1691    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691    2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6691    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1691    2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0351    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264   -0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0351   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7671    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011   -1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7671   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139   -0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2970   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440    1.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440    1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864    0.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767   -0.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517    2.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0614    2.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1941    1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1941    1.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767    2.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864    2.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    1.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -1.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294    0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011   -2.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867   -1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356   -1.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7578   -0.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7578    0.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -2.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56111415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwYAAAAAAAAEgBwAAAHgQQQAAADgTB2AcwD4LABAqMAiFSEHDDCZAgKBBIiJkOjIgdJjKktRukMCpkxhGuqAeY3PLPoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoyl-2-thienyl)methyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoyl-2-thiophenyl)methyl]-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,3-benzodioxol-5-yl)-<I>N</I>-[(5-sulfamoylthiophen-2-yl)methyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoylthiophen-2-yl)methyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoylthiophen-2-yl)methyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoyl-2-thienyl)methyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O5S2/c20-28(23,24)17-7-5-14(27-17)11-21-18(22)19(8-2-1-3-9-19)13-4-6-15-16(10-13)26-12-25-15/h4-7,10H,1-3,8-9,11-12H2,(H,21,22)(H2,20,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
NBJMGMGZBCOHJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
422.09701415

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)(C2=CC3=C(C=C2)OCO3)C(=O)NCC4=CC=C(S4)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)(C2=CC3=C(C=C2)OCO3)C(=O)NCC4=CC=C(S4)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.09701415

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1  24  8
1  27  8
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
24  26  8
26  28  8
27  28  8

$$$$