
 MLS002249163

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.8262    0.9919   -0.7363 C   0  0  0  0  0
   -0.6076    1.0301   -0.1655 C   0  0  0  0  0
   -1.2639   -0.3164   -0.2641 N   0  0  0  0  0
   -0.4325   -1.3431    0.4417 C   0  0  0  0  0
    0.9577   -1.4246   -0.2156 C   0  0  0  0  0
    1.6461   -0.1089   -0.1772 N   0  0  0  0  0
    2.5325    0.1085    0.8746 C   0  0  0  0  0
    3.7320   -0.6201    1.0314 C   0  0  0  0  0
    4.6040   -0.4545    2.1183 C   0  0  0  0  0
    4.2959    0.4848    3.1001 C   0  0  0  0  0
    3.1466    1.2665    2.9563 C   0  0  0  0  0
    2.2864    1.0782    1.8603 C   0  0  0  0  0
    5.2312    0.6397    4.2448 C   0  0  0  0  0
    6.3819    0.2265    4.1842 O   0  0  0  0  0
    4.7544    1.2227    5.3842 N   0  0  0  0  0
    4.1648   -1.5482    0.0070 N   0  0  0  0  0
    4.6713   -1.0723   -1.0183 O   0  0  0  0  0
    4.0466   -2.7554    0.2631 O   0  0  0  0  0
   -2.9040   -0.2929    0.1815 S   0  0  0  0  0
   -2.9607   -0.3248    1.6302 O   0  0  0  0  0
   -3.5559    0.7607   -0.5644 O   0  0  0  0  0
   -3.7310   -1.7776   -0.3397 C   0  0  0  0  0
   -4.8930   -2.3797    0.1092 C   0  0  0  0  0
   -5.1944   -3.5781   -0.5989 C   0  0  0  0  0
   -4.2582   -3.8475   -1.5720 C   0  0  0  0  0
   -3.0570   -2.6315   -1.6596 S   0  0  0  0  0
    0.7611    0.8292   -1.8198 H   0  0  0  0  0
    1.3168    1.9641   -0.6058 H   0  0  0  0  0
   -1.1806    1.7661   -0.7392 H   0  0  0  0  0
   -0.5982    1.3466    0.8830 H   0  0  0  0  0
   -0.3304   -1.0743    1.5001 H   0  0  0  0  0
   -0.9045   -2.3275    0.3829 H   0  0  0  0  0
    1.5306   -2.2125    0.2806 H   0  0  0  0  0
    0.8489   -1.7195   -1.2668 H   0  0  0  0  0
    5.5164   -1.0449    2.1908 H   0  0  0  0  0
    2.9051    2.0467    3.6731 H   0  0  0  0  0
    1.4049    1.7106    1.8131 H   0  0  0  0  0
    3.7749    1.3832    5.5648 H   0  0  0  0  0
    5.3843    1.2360    6.1772 H   0  0  0  0  0
   -5.4908   -1.9684    0.9144 H   0  0  0  0  0
   -6.0530   -4.2100   -0.4044 H   0  0  0  0  0
   -4.2308   -4.6900   -2.2501 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
M  CHG  2  16   1  18  -1
M  END

>  <Chemical Name>
MLS002249163

>  <PubChem CID>
3932658

>  <Formula>
C15H16N4O5S2

>  <Molecular Weight>
396.436000

>  <IUPAC Name>
3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1C2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])S(=O)(=O)C3=CC=CS3

>  <Isomeric SMILES>
C1CN(CCN1C2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])S(=O)(=O)C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C15H16N4O5S2/c16-15(20)11-3-4-12(13(10-11)19(21)22)17-5-7-18(8-6-17)26(23,24)14-2-1-9-25-14/h1-4,9-10H,5-8H2,(H2,16,20)

>  <InChI Key>
HTBGYCAMPKEQMQ-UHFFFAOYSA-N

