
 CHEMBL164551

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.9423   -2.2139    6.2994 C   0  0  0  0  0
    1.7407   -1.0362    5.5820 C   0  0  0  0  0
    2.5758   -0.7178    4.5100 C   0  0  0  0  0
    3.6244   -1.5736    4.1501 C   0  0  0  0  0
    3.8161   -2.7583    4.8749 C   0  0  0  0  0
    2.9788   -3.0752    5.9457 C   0  0  0  0  0
    4.5161   -1.2389    2.9818 C   0  0  0  0  0
    3.9594   -1.7985    1.6703 C   0  0  0  0  0
    4.9603   -1.6203    0.5435 C   0  0  0  0  0
    4.7335   -0.4739   -0.6568 S   0  0  0  0  0
    6.0287   -2.5017    0.6140 N   0  0  0  0  0
    7.1951   -2.2520   -0.1353 N   0  0  0  0  0
    7.8335   -3.4424   -0.5658 C   0  0  0  0  0
    9.2339   -3.5241   -0.6655 C   0  0  0  0  0
    9.8932   -4.7090   -1.0173 C   0  0  0  0  0
    9.1259   -5.8264   -1.3491 C   0  0  0  0  0
    7.7312   -5.7500   -1.3653 C   0  0  0  0  0
    7.0943   -4.5643   -0.9794 C   0  0  0  0  0
    9.9736   -7.3431   -1.7085 S   0  0  0  0  0
   10.3960   -7.2590   -3.0868 O   0  0  0  0  0
   10.8966   -7.5908   -0.6248 O   0  0  0  0  0
    8.7814   -8.5145   -1.6501 N   0  0  0  0  0
    8.4708   -9.1194   -0.3568 C   0  0  0  0  0
    7.2628  -10.0166   -0.4773 C   0  0  0  0  0
    7.4202  -11.3813   -0.7610 C   0  0  0  0  0
    6.3047  -12.2065   -0.9118 C   0  0  0  0  0
    5.0222  -11.6757   -0.7898 C   0  0  0  0  0
    4.8527  -10.3191   -0.5194 C   0  0  0  0  0
    5.9669   -9.4916   -0.3671 C   0  0  0  0  0
   10.0484   -2.3628   -0.3592 N   0  0  0  0  0
   10.9041   -2.4964    0.5268 O   0  0  0  0  0
    9.8658   -1.3452   -1.0411 O   0  0  0  0  0
    1.2920   -2.4593    7.1349 H   0  0  0  0  0
    0.9327   -0.3637    5.8582 H   0  0  0  0  0
    2.4045    0.2049    3.9596 H   0  0  0  0  0
    4.6210   -3.4412    4.6149 H   0  0  0  0  0
    3.1361   -3.9931    6.5062 H   0  0  0  0  0
    5.5238   -1.6257    3.1801 H   0  0  0  0  0
    4.6355   -0.1504    2.9064 H   0  0  0  0  0
    3.0024   -1.3219    1.4255 H   0  0  0  0  0
    3.7569   -2.8730    1.7750 H   0  0  0  0  0
    6.1843   -3.0446    1.4622 H   0  0  0  0  0
    6.9960   -1.6383   -0.9401 H   0  0  0  0  0
   10.9809   -4.7608   -1.0308 H   0  0  0  0  0
    7.1255   -6.5998   -1.6705 H   0  0  0  0  0
    6.0063   -4.5281   -0.9993 H   0  0  0  0  0
    8.8012   -9.1344   -2.4597 H   0  0  0  0  0
    8.2736   -8.3465    0.3948 H   0  0  0  0  0
    9.3239   -9.7112   -0.0061 H   0  0  0  0  0
    8.4141  -11.8114   -0.8671 H   0  0  0  0  0
    6.4361  -13.2640   -1.1277 H   0  0  0  0  0
    4.1543  -12.3194   -0.9095 H   0  0  0  0  0
    3.8509   -9.9062   -0.4310 H   0  0  0  0  0
    5.8165   -8.4341   -0.1649 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
M  CHG  2  30   1  32  -1
M  END

>  <Chemical Name>
CHEMBL164551

>  <PubChem CID>
10790547

>  <Formula>
C22H22N4O4S2

>  <Molecular Weight>
470.562000

>  <IUPAC Name>
N-benzyl-3-nitro-4-[2-(3-phenylpropanethioyl)hydrazinyl]benzenesulfonamide

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CCC(=S)NNC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCC(=S)NNC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C22H22N4O4S2/c27-26(28)21-15-19(32(29,30)23-16-18-9-5-2-6-10-18)12-13-20(21)24-25-22(31)14-11-17-7-3-1-4-8-17/h1-10,12-13,15,23-24H,11,14,16H2,(H,25,31)

>  <InChI Key>
POGDBSJQJPPCJN-UHFFFAOYSA-N

