
 CHEMBL163510

 74 77  0  0  0  0  0  0  0  0999 V2000
    1.0187    3.0557   -3.7846 C   0  0  0  0  0
    0.8885    4.8197   -3.3957 S   0  0  0  0  0
    2.3402    4.9551   -2.2936 C   0  0  0  0  0
    2.6746    6.4081   -1.9402 C   0  0  0  0  0
    2.7482    7.3004   -3.1094 N   0  0  0  0  0
    4.0733    7.2586   -4.1326 S   0  0  0  0  0
    4.5434    5.8976   -4.2270 O   0  0  0  0  0
    3.7185    8.0330   -5.3022 O   0  0  0  0  0
    5.2829    8.2027   -3.2420 C   0  0  0  0  0
    5.0331    9.5403   -2.9431 C   0  0  0  0  0
    6.0362   10.2743   -2.2945 C   0  0  0  0  0
    7.2963    9.7298   -1.9752 C   0  0  0  0  0
    7.4873    8.3655   -2.2542 C   0  0  0  0  0
    6.4945    7.6062   -2.8833 C   0  0  0  0  0
    8.3218   10.5363   -1.4201 N   0  0  0  0  0
    9.6174    9.9943   -1.5349 N   0  0  0  0  0
   10.6102   10.3496   -0.6242 C   0  0  0  0  0
   10.2793   11.2643    0.7499 S   0  0  0  0  0
   11.8734    9.8316   -0.9441 N   0  0  0  0  0
   13.0388    9.9268   -0.0572 C   0  0  0  0  0
   13.7169    8.5724   -0.1761 C   0  0  0  0  0
   13.4982    8.2177   -1.6338 C   0  0  0  0  0
   12.0892    8.7456   -1.9270 C   0  0  0  0  0
   12.0248    9.1522   -3.4080 C   0  0  0  0  0
   11.6983    8.3331   -4.2647 O   0  0  0  0  0
   12.4836   10.4117   -3.7088 N   0  0  0  0  0
   12.7069   10.8401   -5.0836 C   0  0  0  0  0
   11.7228   11.9028   -5.5737 C   0  0  0  0  0
   11.8671   12.4176   -6.8791 C   0  0  0  0  0
   10.9656   13.3501   -7.3942 C   0  0  0  0  0
    9.8891   13.7723   -6.6214 C   0  0  0  0  0
    9.7186   13.2672   -5.3342 C   0  0  0  0  0
   10.6282   12.3417   -4.8122 C   0  0  0  0  0
   14.1805   11.2063   -5.2519 C   0  0  0  0  0
   15.0855   10.2249   -5.6945 C   0  0  0  0  0
   16.4309   10.5338   -5.9021 C   0  0  0  0  0
   16.8942   11.8248   -5.6609 C   0  0  0  0  0
   16.0172   12.8023   -5.1946 C   0  0  0  0  0
   14.6713   12.4940   -4.9788 C   0  0  0  0  0
    5.7558   11.6604   -1.9755 N   0  0  0  0  0
    5.8092   11.9824   -0.7797 O   0  0  0  0  0
    5.4391   12.4050   -2.9125 O   0  0  0  0  0
    0.3474    2.8171   -4.6136 H   0  0  0  0  0
    0.7282    2.4590   -2.9161 H   0  0  0  0  0
    2.0385    2.7965   -4.0822 H   0  0  0  0  0
    3.1950    4.4733   -2.7742 H   0  0  0  0  0
    2.1292    4.4007   -1.3730 H   0  0  0  0  0
    3.6104    6.4538   -1.3730 H   0  0  0  0  0
    1.8958    6.8076   -1.2787 H   0  0  0  0  0
    1.8743    7.4255   -3.6279 H   0  0  0  0  0
    4.0888   10.0026   -3.2236 H   0  0  0  0  0
    8.4201    7.8684   -1.9951 H   0  0  0  0  0
    6.6908    6.5593   -3.1103 H   0  0  0  0  0
    8.1030   10.8354   -0.4577 H   0  0  0  0  0
    9.8884    9.8719   -2.5057 H   0  0  0  0  0
   12.7897   10.1479    0.9821 H   0  0  0  0  0
   13.6809   10.7228   -0.4500 H   0  0  0  0  0
   14.7734    8.6013    0.1027 H   0  0  0  0  0
   13.2103    7.8390    0.4632 H   0  0  0  0  0
   14.2550    8.7139   -2.2541 H   0  0  0  0  0
   13.5765    7.1415   -1.8180 H   0  0  0  0  0
   11.3328    7.9735   -1.7406 H   0  0  0  0  0
   12.7768   11.0270   -2.9603 H   0  0  0  0  0
   12.5131    9.9802   -5.7394 H   0  0  0  0  0
   12.6926   12.0898   -7.5100 H   0  0  0  0  0
   11.1004   13.7372   -8.4011 H   0  0  0  0  0
    9.1774   14.4880   -7.0249 H   0  0  0  0  0
    8.8680   13.5879   -4.7368 H   0  0  0  0  0
   10.4538   11.9653   -3.8087 H   0  0  0  0  0
   14.7391    9.2125   -5.8971 H   0  0  0  0  0
   17.1145    9.7692   -6.2628 H   0  0  0  0  0
   17.9383   12.0699   -5.8391 H   0  0  0  0  0
   16.3793   13.8110   -5.0108 H   0  0  0  0  0
   14.0031   13.2783   -4.6282 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  5 50  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
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 11 12  2  0  0  0
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 15 16  1  0  0  0
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 17 18  2  0  0  0
 19 23  1  0  0  0
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 28 29  2  0  0  0
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 31 32  1  0  0  0
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 34 35  2  0  0  0
 34 39  1  0  0  0
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 36 37  2  0  0  0
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 37 38  1  0  0  0
 37 72  1  0  0  0
 38 39  2  0  0  0
 38 73  1  0  0  0
 39 74  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
M  CHG  2  40   1  42  -1
M  END

>  <Chemical Name>
CHEMBL163510

>  <PubChem CID>
44375315

>  <Formula>
C28H32N6O5S3

>  <Molecular Weight>
628.781000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CSCCNS(=O)(=O)C1=CC(=C(C=C1)NNC(=S)N2CCCC2C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
CSCCNS(=O)(=O)C1=CC(=C(C=C1)NNC(=S)N2CCC[C@H]2C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C28H32N6O5S3/c1-41-18-16-29-42(38,39)22-14-15-23(25(19-22)34(36)37)31-32-28(40)33-17-8-13-24(33)27(35)30-26(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-15,19,24,26,29,31H,8,13,16-18H2,1H3,(H,30,35)(H,32,40)/t24-/m0/s1

>  <InChI Key>
WLCOKZLFXYCUEZ-DEOSSOPVSA-N

