18134741
  -OEChem-04262413072D

 46 48  0     1  0  0  0  0  0999 V2000
    4.4487    0.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.3933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -0.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0552    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0552   -1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6012    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.6448    0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6388   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -0.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143   -0.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -0.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    1.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    1.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400   -1.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0997   -0.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0997    0.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.1676    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  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  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 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18134741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgBwAAAHgQQQAAADATF2AeyD4LABAqMAiFSEHDDCZAgKBBIiJkOjIgdJjKksRukMCpk1hGuqAe00BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(2-thienylsulfonyl)amino]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[methyl(2-thienylsulfonyl)amino]-N-piperonyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O5S2/c1-19(26(21,22)17-5-3-9-25-17)8-2-4-16(20)18-11-13-6-7-14-15(10-13)24-12-23-14/h3,5-7,9-10H,2,4,8,11-12H2,1H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZKHSHCQHCRXONY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
396.08136409

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCC(=O)NCC1=CC2=C(C=C1)OCO2)S(=O)(=O)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCC(=O)NCC1=CC2=C(C=C1)OCO2)S(=O)(=O)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.08136409

> <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>
16  22  8
17  18  8
17  21  8
18  19  8
19  20  8
2  16  8
2  26  8
20  23  8
21  23  8
22  25  8
25  26  8

$$$$