34245865
  -OEChem-04252402262D

 50 53  0     0  0  0  0  0  0999 V2000
    3.8080    0.6877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.4338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    0.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    1.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058   -3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955   -1.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7615   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3596   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3596   -2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275   -2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    1.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    2.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    1.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    3.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    3.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    4.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    3.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981   -1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -2.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -2.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -2.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1600   -0.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630   -0.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955   -2.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936   -0.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906   -3.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936   -4.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503   -2.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503   -2.0136    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 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34245865

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAEgBwAAAHgQQQAAADATB2AcwD4LABAqMAiFSEHDDCZAgKBBIiJkOjIgdJjKktRukMCpk1hGuqAe42BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(1-piperidylsulfonyl)-2-thienyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(1-piperidinylsulfonyl)-2-thiophenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-piperidinosulfonyl-2-thienyl)-N-piperonyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O5S2/c22-18(20-12-14-4-6-16-17(10-14)26-13-25-16)11-15-5-7-19(27-15)28(23,24)21-8-2-1-3-9-21/h4-7,10H,1-3,8-9,11-13H2,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OZJCQVHZYMQVLT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
422.09701415

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)CC(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)CC(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
122

> <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>
15  16  8
16  18  8
17  18  8
2  15  8
2  17  8
22  24  8
22  26  8
23  24  8
23  25  8
25  27  8
26  27  8

$$$$