
 CHEMBL350109

 54 56  0  0  0  0  0  0  0  0999 V2000
   11.6727   -3.5707    3.1791 C   0  0  0  0  0
   10.6178   -4.4522    3.4070 C   0  0  0  0  0
    9.3196   -3.9640    3.5628 C   0  0  0  0  0
    9.0661   -2.5867    3.5003 C   0  0  0  0  0
   10.1345   -1.7103    3.2597 C   0  0  0  0  0
   11.4312   -2.2008    3.1025 C   0  0  0  0  0
    7.6633   -2.0580    3.6465 C   0  0  0  0  0
    7.0007   -2.0027    2.3516 N   0  0  0  0  0
    5.9766   -2.8115    1.8924 C   0  0  0  0  0
    5.1942   -3.9998    2.7820 S   0  0  0  0  0
    5.5222   -2.5138    0.4503 C   0  0  0  0  0
    6.6511   -2.5132   -0.5006 N   0  0  0  0  0
    7.3970   -3.7021   -0.6287 C   0  0  0  0  0
    8.8133   -3.7412   -0.6279 C   0  0  0  0  0
    9.5118   -4.9522   -0.7847 C   0  0  0  0  0
    8.7984   -6.1369   -0.9809 C   0  0  0  0  0
    7.4069   -6.1239   -1.0232 C   0  0  0  0  0
    6.7211   -4.9174   -0.8481 C   0  0  0  0  0
    9.7175   -7.6398   -1.1777 S   0  0  0  0  0
   10.1984   -7.6521   -2.5398 O   0  0  0  0  0
   10.6062   -7.7569   -0.0440 O   0  0  0  0  0
    8.5775   -8.8608   -1.0757 N   0  0  0  0  0
    8.2730   -9.4068    0.2454 C   0  0  0  0  0
    7.1969  -10.4607    0.1442 C   0  0  0  0  0
    7.5419  -11.8092   -0.0337 C   0  0  0  0  0
    6.5505  -12.7835   -0.1600 C   0  0  0  0  0
    5.2061  -12.4202   -0.1189 C   0  0  0  0  0
    4.8511  -11.0821    0.0443 C   0  0  0  0  0
    5.8409  -10.1051    0.1709 C   0  0  0  0  0
    9.6090   -2.5151   -0.4583 N   0  0  0  0  0
   10.7913   -2.5399   -0.8299 O   0  0  0  0  0
    9.0497   -1.5149    0.0269 O   0  0  0  0  0
   12.6841   -3.9511    3.0602 H   0  0  0  0  0
   10.8081   -5.5211    3.4661 H   0  0  0  0  0
    8.5055   -4.6638    3.7396 H   0  0  0  0  0
    9.9634   -0.6383    3.1873 H   0  0  0  0  0
   12.2531   -1.5137    2.9168 H   0  0  0  0  0
    7.6891   -1.0327    4.0334 H   0  0  0  0  0
    7.1018   -2.6531    4.3717 H   0  0  0  0  0
    7.4718   -1.4160    1.6701 H   0  0  0  0  0
    5.0880   -1.5062    0.4496 H   0  0  0  0  0
    4.7295   -3.1925    0.1188 H   0  0  0  0  0
    7.2532   -1.6990   -0.3518 H   0  0  0  0  0
   10.6007   -4.9790   -0.7644 H   0  0  0  0  0
    6.8374   -7.0313   -1.2074 H   0  0  0  0  0
    5.6353   -4.9373   -0.9185 H   0  0  0  0  0
    8.6543   -9.5272   -1.8439 H   0  0  0  0  0
    7.9433   -8.6110    0.9228 H   0  0  0  0  0
    9.1705   -9.8610    0.6804 H   0  0  0  0  0
    8.5867  -12.1102   -0.0733 H   0  0  0  0  0
    6.8270  -13.8267   -0.2910 H   0  0  0  0  0
    4.4347  -13.1796   -0.2169 H   0  0  0  0  0
    3.8015  -10.7997    0.0711 H   0  0  0  0  0
    5.5463   -9.0648    0.2907 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
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 41  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>
CHEMBL350109

>  <PubChem CID>
10814224

>  <Formula>
C22H22N4O4S2

>  <Molecular Weight>
470.562000

>  <IUPAC Name>
N-benzyl-2-[4-(benzylsulfamoyl)-2-nitroanilino]ethanethioamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=S)CNC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=S)CNC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

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

>  <InChI Key>
NFEYYZXNIXMHGZ-UHFFFAOYSA-N

