4579047
  -OEChem-04262404032D

 42 44  0     0  0  0  0  0  0999 V2000
    4.0878   -5.1739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.1739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -3.4139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -3.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    3.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    3.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    3.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    5.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    5.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    4.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    5.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    5.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -3.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -4.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  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  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4579047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABkAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHAYQQAAACArBUCQwwYJAAAqEACRCQHDDAZAgDxBIiBgIZogIICKhk5GEIARgkACoyAcQAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-N-[3-(1-piperidylsulfonyl)phenyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-N-[3-(1-piperidinylsulfonyl)phenyl]-2-thiophenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-<I>N</I>-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
5-chloro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-N-(3-piperidinosulfonylphenyl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17ClN2O4S3/c16-14-7-8-15(23-14)24(19,20)17-12-5-4-6-13(11-12)25(21,22)18-9-2-1-3-10-18/h4-8,11,17H,1-3,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
URRPUHXDGMLPFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
420.0038982

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17ClN2O4S3

> <PUBCHEM_MOLECULAR_WEIGHT>
421.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC=C(S3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC=C(S3)Cl

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.0038982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
22  23  8
23  24  8
24  25  8
4  22  8
4  25  8

$$$$