56419921
  -OEChem-05052418032D

 56 58  0     0  0  0  0  0  0999 V2000
    3.0000   -4.7306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -6.3184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -6.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -7.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -7.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    7.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -3.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -3.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -6.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -7.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -7.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    3.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    6.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    5.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    5.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    7.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    7.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  6 17  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 41  1  0  0  0  0
 11 29  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  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 16  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 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 27  1  0  0  0  0
 21 43  1  0  0  0  0
 22 28  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56419921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQQAAADQjF2ASwwYLAAAqMAiVSUHDDAZAhChBIiJkIZIgIIDLgkZGEIAhglADoyAcUgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(allylsulfamoylmethyl)phenyl]-1-(2-thienylsulfonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(prop-2-enylsulfamoylmethyl)phenyl]-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(prop-2-enylsulfamoylmethyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(prop-2-enylsulfamoylmethyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(prop-2-enylsulfamoylmethyl)phenyl]-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(allylsulfamoylmethyl)phenyl]-1-(2-thienylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O5S3/c1-2-11-21-30(25,26)15-16-5-7-18(8-6-16)22-20(24)17-9-12-23(13-10-17)31(27,28)19-4-3-14-29-19/h2-8,14,17,21H,1,9-13,15H2,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DMTFLAGRWKKMFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
483.09563443

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O5S3

> <PUBCHEM_MOLECULAR_WEIGHT>
483.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCNS(=O)(=O)CC1=CC=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCNS(=O)(=O)CC1=CC=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.09563443

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
18  20  8
19  21  8
19  22  8
2  18  8
2  25  8
20  23  8
21  27  8
22  28  8
23  25  8
24  27  8
24  28  8

$$$$