4798306
  -OEChem-05201300192D

 45 47  0     0  0  0  0  0  0999 V2000
    4.5981    1.3512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -2.7420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399   -4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310   -4.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954   -3.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  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  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4798306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQQAAACAzF0Aayx4LABAqMACVSUHDDCJAlKhBIiBsObMgMJjLktZuEMSxk1BHo6Ye4QAAAAEAAACAAIAAAgAAAQABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-methoxy-3-(1-piperidylsulfonyl)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-methoxy-3-(1-piperidinylsulfonyl)phenyl]-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methoxy-3-piperidin-1-ylsulfonyl-phenyl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-methoxy-3-piperidinosulfonyl-phenyl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O4S2/c1-23-14-8-7-13(18-17(20)15-6-5-11-24-15)12-16(14)25(21,22)19-9-3-2-4-10-19/h5-8,11-12H,2-4,9-10H2,1H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
WRFWCPRRFQROAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
380.086449

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4817

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)NC(=O)C2=CC=CS2)S(=O)(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)NC(=O)C2=CC=CS2)S(=O)(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.086449

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  18  8
16  17  8
17  19  8
18  19  8
2  22  8
2  25  8
22  23  8
23  24  8
24  25  8

$$$$