
 CHEMBL423630

 72 75  0  0  0  0  0  0  0  0999 V2000
   -1.1076   -2.7209    2.6690 C   0  0  0  0  0
   -0.1970   -3.7554    2.4624 C   0  0  0  0  0
    0.8566   -3.5896    1.5625 C   0  0  0  0  0
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    3.3976   -1.5737    0.4201 N   0  0  0  0  0
    3.6800   -1.7640    1.8669 C   0  0  0  0  0
    4.8941   -1.0161    2.4069 C   0  0  0  0  0
    4.9892   -1.1470    3.9235 C   0  0  0  0  0
    6.2072   -0.4330    4.4303 C   0  0  0  0  0
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    5.9551    0.8388    4.7863 O   0  0  0  0  0
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    9.5451   -8.9715   -0.6257 S   0  0  0  0  0
   10.9031   -7.2046    0.9285 N   0  0  0  0  0
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   16.6631   -7.9521    0.1984 N   0  0  0  0  0
   16.3521   -8.7349   -0.8883 C   0  0  0  0  0
   17.1620   -9.5874   -1.6478 C   0  0  0  0  0
   16.5669  -10.2636   -2.7169 C   0  0  0  0  0
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   14.9977   -8.5412   -1.1593 C   0  0  0  0  0
    8.9541   -3.8810   -1.9326 N   0  0  0  0  0
    9.9059   -4.0099   -1.1456 O   0  0  0  0  0
    9.0363   -3.5957   -3.1338 O   0  0  0  0  0
   -1.9334   -2.8534    3.3634 H   0  0  0  0  0
   -0.3129   -4.6936    2.9995 H   0  0  0  0  0
    1.5533   -4.4101    1.4094 H   0  0  0  0  0
    0.1988   -0.3972    0.5629 H   0  0  0  0  0
   -1.6747   -0.7107    2.1422 H   0  0  0  0  0
    1.7686   -1.5555   -0.9231 H   0  0  0  0  0
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    3.7786   -2.8325    2.0855 H   0  0  0  0  0
    2.8161   -1.3931    2.4303 H   0  0  0  0  0
    4.8322    0.0465    2.1423 H   0  0  0  0  0
    5.8157   -1.4118    1.9653 H   0  0  0  0  0
    5.0634   -2.1977    4.2266 H   0  0  0  0  0
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    6.8282    1.1982    5.0504 H   0  0  0  0  0
    7.2294   -1.8914   -1.7182 H   0  0  0  0  0
    5.4963   -6.1933    0.0939 H   0  0  0  0  0
    4.1146   -4.1903    0.2090 H   0  0  0  0  0
    7.3812   -7.2663   -0.8388 H   0  0  0  0  0
    9.4283   -5.5081    0.1588 H   0  0  0  0  0
   10.8726   -6.3229    1.4219 H   0  0  0  0  0
   12.1429   -8.8802    0.5702 H   0  0  0  0  0
   12.6455   -7.7882    1.8659 H   0  0  0  0  0
   13.1529   -6.0038    0.1691 H   0  0  0  0  0
   12.6522   -7.0665   -1.1251 H   0  0  0  0  0
   15.6193   -6.5846    1.4591 H   0  0  0  0  0
   17.5819   -7.8901    0.6139 H   0  0  0  0  0
   18.2151   -9.7196   -1.4236 H   0  0  0  0  0
   17.1691  -10.9303   -3.3296 H   0  0  0  0  0
   14.7717  -10.6299   -3.8458 H   0  0  0  0  0
   13.3685   -9.1135   -2.4799 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  4  2  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
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  7  8  1  0  0  0
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  8 15  1  0  0  0
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  9 50  1  0  0  0
  9 51  1  0  0  0
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 12 14  1  0  0  0
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 18 23  1  0  0  0
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 26 28  1  0  0  0
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 30 65  1  0  0  0
 30 66  1  0  0  0
 31 39  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
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 33 34  1  0  0  0
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 34 39  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 69  1  0  0  0
 36 37  2  0  0  0
 36 70  1  0  0  0
 37 38  1  0  0  0
 37 71  1  0  0  0
 38 39  2  0  0  0
 38 72  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>
CHEMBL423630

>  <PubChem CID>
44375447

>  <Formula>
C28H30N6O6S2

>  <Molecular Weight>
610.704000

>  <IUPAC Name>
4-[benzyl-[4-[2-[2-(1H-indol-3-yl)ethylcarbamothioyl]hydrazinyl]-3-nitrophenyl]sulfonylamino]butanoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)CN(CCCC(=O)O)S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NCCC3=CNC4=CC=CC=C43)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(CCCC(=O)O)S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NCCC3=CNC4=CC=CC=C43)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C28H30N6O6S2/c35-27(36)11-6-16-33(19-20-7-2-1-3-8-20)42(39,40)22-12-13-25(26(17-22)34(37)38)31-32-28(41)29-15-14-21-18-30-24-10-5-4-9-23(21)24/h1-5,7-10,12-13,17-18,30-31H,6,11,14-16,19H2,(H,35,36)(H2,29,32,41)

>  <InChI Key>
PEEMBEAQTJHLBJ-UHFFFAOYSA-N

