
 MLS000581649

 45 48  0  0  0  0  0  0  0  0999 V2000
    2.8933    1.2094   -1.1323 C   0  0  0  0  0
    2.3897   -0.0313   -1.8660 C   0  0  0  0  0
    1.9207   -1.1040   -0.8829 C   0  0  0  0  0
    0.8959   -0.5293    0.0124 N   0  0  0  0  0
    1.3768    0.6213    0.7951 C   0  0  0  0  0
    1.8391    1.7258   -0.1554 C   0  0  0  0  0
    0.1248   -1.4918    0.6807 C   0  0  0  0  0
   -0.9064   -2.2045    0.0403 C   0  0  0  0  0
   -1.6722   -3.1865    0.6829 C   0  0  0  0  0
   -1.4310   -3.4816    2.0278 C   0  0  0  0  0
   -0.4107   -2.7979    2.6971 C   0  0  0  0  0
    0.3477   -1.8182    2.0302 C   0  0  0  0  0
   -2.2691   -4.5439    2.6599 C   0  0  0  0  0
   -2.7947   -5.3546    1.9034 O   0  0  0  0  0
   -2.3791   -4.5079    4.0298 N   0  0  0  0  0
   -3.1182   -5.3665    4.8101 C   0  0  0  0  0
   -3.0566   -5.3041    6.1189 N   0  0  0  0  0
   -3.8738   -6.2823    6.6688 C   0  0  0  0  0
   -4.0360   -6.5572    8.0423 C   0  0  0  0  0
   -4.8999   -7.5806    8.4499 C   0  0  0  0  0
   -5.6090   -8.3227    7.5103 C   0  0  0  0  0
   -5.4675   -8.0690    6.1435 C   0  0  0  0  0
   -4.5868   -7.0500    5.7465 C   0  0  0  0  0
   -4.1791   -6.5274    4.1629 S   0  0  0  0  0
   -1.2565   -1.9116   -1.3345 N   0  0  0  0  0
   -0.9421   -2.7607   -2.1818 O   0  0  0  0  0
   -1.9055   -0.8794   -1.5518 O   0  0  0  0  0
    3.8114    0.9633   -0.5850 H   0  0  0  0  0
    3.1481    1.9928   -1.8545 H   0  0  0  0  0
    3.1835   -0.4332   -2.5051 H   0  0  0  0  0
    1.5571    0.2517   -2.5229 H   0  0  0  0  0
    1.5340   -1.9522   -1.4576 H   0  0  0  0  0
    2.7687   -1.4734   -0.2920 H   0  0  0  0  0
    0.5733    1.0199    1.4265 H   0  0  0  0  0
    2.2105    0.3279    1.4454 H   0  0  0  0  0
    0.9791    2.1070   -0.7202 H   0  0  0  0  0
    2.2459    2.5646    0.4203 H   0  0  0  0  0
   -2.4554   -3.7116    0.1366 H   0  0  0  0  0
   -0.1525   -3.0229    3.7280 H   0  0  0  0  0
    1.1432   -1.3307    2.5896 H   0  0  0  0  0
   -1.8943   -3.8160    4.5793 H   0  0  0  0  0
   -3.4839   -5.9770    8.7747 H   0  0  0  0  0
   -5.0167   -7.7960    9.5095 H   0  0  0  0  0
   -6.2800   -9.1134    7.8401 H   0  0  0  0  0
   -6.0176   -8.6488    5.4083 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
MLS000581649

>  <PubChem CID>
2963825

>  <Formula>
C19H18N4O3S

>  <Molecular Weight>
382.438000

>  <IUPAC Name>
N-(1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H18N4O3S/c24-18(21-19-20-14-6-2-3-7-17(14)27-19)13-8-9-15(16(12-13)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,21,24)

>  <InChI Key>
CBNOIGRBFUWGEN-UHFFFAOYSA-N

