
 CHEMBL3105385

 65 66  0  0  0  0  0  0  0  0999 V2000
    2.7172    5.5448    2.7556 C   0  0  0  0  0
    3.2376    6.1943    1.4819 C   0  0  0  0  0
    3.8700    7.5560    1.7712 C   0  0  0  0  0
    4.4124    8.2677    0.5273 C   0  0  0  0  0
    5.4535    7.5048   -0.2882 C   0  0  0  0  0
    6.9645    7.1695    0.6110 S   0  0  0  0  0
    7.6004    8.4189    0.9735 O   0  0  0  0  0
    6.7332    6.1326    1.5916 O   0  0  0  0  0
    7.9128    6.4805   -0.5987 N   0  0  0  0  0
    9.2505    6.0351   -0.2643 N   0  0  0  0  0
    9.9355    5.2730   -1.1946 C   0  0  0  0  0
    9.4377    4.9778   -2.2800 O   0  0  0  0  0
   11.3606    4.8896   -0.7470 C   0  0  0  0  0
   12.0611    3.9132   -1.7296 C   0  0  0  0  0
   13.5529    3.7482   -1.4048 C   0  0  0  0  0
   11.3491    2.5373   -1.7048 C   0  0  0  0  0
   11.9178    1.5216   -2.6864 C   0  0  0  0  0
   12.0577    6.1733   -0.6184 N   0  0  0  0  0
   12.9059    6.4492    0.4291 C   0  0  0  0  0
   13.2078    5.6408    1.2957 O   0  0  0  0  0
   13.4534    7.8258    0.4569 C   0  0  0  0  0
   12.6171    8.9262    0.2189 C   0  0  0  0  0
   13.1167   10.2387    0.2932 C   0  0  0  0  0
   14.4760   10.4131    0.6005 C   0  0  0  0  0
   15.3074    9.3134    0.8405 C   0  0  0  0  0
   14.7960    8.0191    0.7804 C   0  0  0  0  0
   12.1420   11.3747    0.0621 C   0  0  0  0  0
   12.7211   12.7030    0.1555 N   0  0  0  0  0
   12.7410   13.5050    1.2638 C   0  0  0  0  0
   13.3697   14.6571    0.8531 C   0  0  0  0  0
   13.7137   14.5788   -0.4715 N   0  0  0  0  0
   13.3001   13.3968   -0.8690 C   0  0  0  0  0
    2.2838    4.5652    2.5314 H   0  0  0  0  0
    1.9435    6.1610    3.2241 H   0  0  0  0  0
    3.5264    5.3991    3.4786 H   0  0  0  0  0
    2.4120    6.3109    0.7707 H   0  0  0  0  0
    3.9676    5.5180    1.0262 H   0  0  0  0  0
    4.6661    7.4489    2.5161 H   0  0  0  0  0
    3.1145    8.2067    2.2307 H   0  0  0  0  0
    4.8351    9.2300    0.8409 H   0  0  0  0  0
    3.5681    8.5025   -0.1332 H   0  0  0  0  0
    5.7378    8.1117   -1.1549 H   0  0  0  0  0
    5.0621    6.5508   -0.6516 H   0  0  0  0  0
    7.4705    6.0156   -1.4006 H   0  0  0  0  0
    9.6454    6.2951    0.6394 H   0  0  0  0  0
   11.2891    4.4228    0.2438 H   0  0  0  0  0
   11.9897    4.3238   -2.7457 H   0  0  0  0  0
   13.6944    3.3026   -0.4144 H   0  0  0  0  0
   14.0806    4.7063   -1.4310 H   0  0  0  0  0
   14.0521    3.1090   -2.1393 H   0  0  0  0  0
   10.2874    2.6614   -1.9430 H   0  0  0  0  0
   11.3903    2.1148   -0.6930 H   0  0  0  0  0
   11.9766    1.9381   -3.6965 H   0  0  0  0  0
   11.2750    0.6357   -2.7213 H   0  0  0  0  0
   12.9147    1.1866   -2.3856 H   0  0  0  0  0
   11.9828    6.8343   -1.3834 H   0  0  0  0  0
   11.5596    8.7663    0.0153 H   0  0  0  0  0
   14.9172   11.4063    0.6763 H   0  0  0  0  0
   16.3550    9.4725    1.0887 H   0  0  0  0  0
   15.4406    7.1677    0.9871 H   0  0  0  0  0
   11.3339   11.3228    0.8018 H   0  0  0  0  0
   11.7003   11.2866   -0.9378 H   0  0  0  0  0
   12.3315   13.2009    2.2167 H   0  0  0  0  0
   13.5908   15.5393    1.4411 H   0  0  0  0  0
   13.4035   12.9961   -1.8693 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
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 14 16  1  0  0  0
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 16 17  1  0  0  0
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 19 20  2  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
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 25 59  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3105385

>  <PubChem CID>
73213256

>  <Formula>
C22H33N5O4S

>  <Molecular Weight>
463.597000

>  <IUPAC Name>
3-(imidazol-1-ylmethyl)-N-[(2S,3S)-3-methyl-1-oxo-1-(2-pentylsulfonylhydrazinyl)pentan-2-yl]benzamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCS(=O)(=O)NNC(=O)C(C(C)CC)NC(=O)C1=CC(=CC=C1)CN2C=CN=C2

>  <Isomeric SMILES>
CCCCCS(=O)(=O)NNC(=O)[C@H]([C@@H](C)CC)NC(=O)C1=CC(=CC=C1)CN2C=CN=C2

>  <InChI Std. ID>
InChI=1S/C22H33N5O4S/c1-4-6-7-13-32(30,31)26-25-22(29)20(17(3)5-2)24-21(28)19-10-8-9-18(14-19)15-27-12-11-23-16-27/h8-12,14,16-17,20,26H,4-7,13,15H2,1-3H3,(H,24,28)(H,25,29)/t17-,20-/m0/s1

>  <InChI Key>
AIHADCBNPZHMHC-PXNSSMCTSA-N

