
 CHEMBL159456

 64 66  0  0  0  0  0  0  0  0999 V2000
    9.2109   -0.9432   -3.6118 C   0  0  0  0  0
    9.7782   -0.3696   -1.9931 S   0  0  0  0  0
    9.2383    1.3720   -2.1156 C   0  0  0  0  0
    9.4091    2.0919   -0.7750 C   0  0  0  0  0
   10.8390    2.1643   -0.4077 N   0  0  0  0  0
   11.2247    2.8416    1.0900 S   0  0  0  0  0
   10.3070    2.3036    2.0639 O   0  0  0  0  0
   12.6574    2.7502    1.2437 O   0  0  0  0  0
   10.8251    4.5504    0.8294 C   0  0  0  0  0
    9.8245    5.1511    1.5890 C   0  0  0  0  0
    9.4361    6.4645    1.2781 C   0  0  0  0  0
   10.0398    7.2119    0.2402 C   0  0  0  0  0
   11.0633    6.5655   -0.4833 C   0  0  0  0  0
   11.4600    5.2540   -0.1924 C   0  0  0  0  0
    9.5333    8.4662   -0.1774 N   0  0  0  0  0
   10.4151    9.2986   -0.8946 N   0  0  0  0  0
   10.2726   10.6826   -0.7759 C   0  0  0  0  0
    9.4393   11.3908    0.5041 S   0  0  0  0  0
   10.9363   11.4053   -1.7704 N   0  0  0  0  0
   11.6126   10.8037   -2.9214 C   0  0  0  0  0
   12.0455   11.9619   -3.8042 C   0  0  0  0  0
   10.9999   13.0246   -3.4988 C   0  0  0  0  0
   10.8005   12.8703   -1.9881 C   0  0  0  0  0
   11.8264   13.7523   -1.2288 C   0  0  0  0  0
   12.0212   14.9303   -1.5224 O   0  0  0  0  0
   12.4267   13.1535   -0.1475 N   0  0  0  0  0
   13.2720   13.9001    0.7537 C   0  0  0  0  0
   13.7234   13.1745    2.0016 C   0  0  0  0  0
   14.6726   13.8134    2.8207 C   0  0  0  0  0
   15.1208   13.2238    4.0053 C   0  0  0  0  0
   14.6275   11.9826    4.3940 C   0  0  0  0  0
   13.6811   11.3383    3.6033 C   0  0  0  0  0
   13.2271   11.9319    2.4215 C   0  0  0  0  0
    8.3627    7.0359    2.0810 N   0  0  0  0  0
    7.4480    7.6211    1.4865 O   0  0  0  0  0
    8.4360    6.8859    3.3077 O   0  0  0  0  0
    9.5170   -1.9830   -3.7520 H   0  0  0  0  0
    9.6542   -0.3385   -4.4068 H   0  0  0  0  0
    8.1206   -0.8907   -3.6727 H   0  0  0  0  0
    8.1849    1.4020   -2.4115 H   0  0  0  0  0
    9.8348    1.8649   -2.8910 H   0  0  0  0  0
    8.8368    1.5759    0.0026 H   0  0  0  0  0
    9.0161    3.1092   -0.8769 H   0  0  0  0  0
   11.3502    1.2845   -0.5368 H   0  0  0  0  0
    9.3304    4.5997    2.3882 H   0  0  0  0  0
   11.5604    7.0625   -1.3120 H   0  0  0  0  0
   12.2393    4.7780   -0.7859 H   0  0  0  0  0
    8.9813    8.9778    0.5246 H   0  0  0  0  0
   10.5880    8.9442   -1.8267 H   0  0  0  0  0
   10.8932   10.1724   -3.4549 H   0  0  0  0  0
   12.4541   10.1890   -2.5877 H   0  0  0  0  0
   13.0414   12.3134   -3.5110 H   0  0  0  0  0
   12.0771   11.6883   -4.8626 H   0  0  0  0  0
   11.3176   14.0212   -3.8166 H   0  0  0  0  0
   10.0667   12.7806   -4.0224 H   0  0  0  0  0
    9.8020   13.2126   -1.6980 H   0  0  0  0  0
   12.1692   12.1993    0.0530 H   0  0  0  0  0
   12.7309   14.8080    1.0473 H   0  0  0  0  0
   14.1531   14.2066    0.1764 H   0  0  0  0  0
   15.0650   14.7900    2.5413 H   0  0  0  0  0
   15.8500   13.7371    4.6266 H   0  0  0  0  0
   14.9717   11.5215    5.3156 H   0  0  0  0  0
   13.2840   10.3738    3.9101 H   0  0  0  0  0
   12.4713   11.3965    1.8581 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
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 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
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 17 18  2  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
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 21 22  1  0  0  0
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 22 55  1  0  0  0
 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
M  CHG  2  34   1  36  -1
M  END

>  <Chemical Name>
CHEMBL159456

>  <PubChem CID>
44375712

>  <Formula>
C22H28N6O5S3

>  <Molecular Weight>
552.683000

>  <IUPAC Name>
(2R)-N-benzyl-1-[[4-(2-methylsulfanylethylsulfamoyl)-2-nitroanilino]carbamothioyl]pyrrolidine-2-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CSCCNS(=O)(=O)C1=CC(=C(C=C1)NNC(=S)N2CCCC2C(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
CSCCNS(=O)(=O)C1=CC(=C(C=C1)NNC(=S)N2CCC[C@@H]2C(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C22H28N6O5S3/c1-35-13-11-24-36(32,33)17-9-10-18(20(14-17)28(30)31)25-26-22(34)27-12-5-8-19(27)21(29)23-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,19,24-25H,5,8,11-13,15H2,1H3,(H,23,29)(H,26,34)/t19-/m1/s1

>  <InChI Key>
DWFVMTJWYLYAQR-LJQANCHMSA-N

