
 CHEMBL160092

 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.5474   -8.0578   -6.3560 C   0  0  0  0  0
    0.0062   -9.1463   -7.0246 C   0  0  0  0  0
    1.0385   -9.8924   -6.4507 C   0  0  0  0  0
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    1.6778   -8.3107   -3.2493 C   0  0  0  0  0
    2.6147   -9.3276   -3.2424 C   0  0  0  0  0
    2.4871  -10.0426   -4.4018 N   0  0  0  0  0
    1.4739   -7.2889   -2.1723 C   0  0  0  0  0
    1.1112   -7.9181   -0.8236 C   0  0  0  0  0
    1.0400   -6.9122    0.2363 N   0  0  0  0  0
   -0.0221   -6.3048    0.8081 C   0  0  0  0  0
    0.2242   -4.8818    1.6473 S   0  0  0  0  0
   -1.2776   -6.8217    0.7468 N   0  0  0  0  0
   -1.4565   -8.1989    0.6341 N   0  0  0  0  0
   -2.7678   -8.6867    0.4365 C   0  0  0  0  0
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   -4.3184  -10.5952    0.1874 C   0  0  0  0  0
   -5.3529   -9.7093   -0.1033 C   0  0  0  0  0
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   -1.9760  -12.0967    0.0930 O   0  0  0  0  0
   -1.1386  -10.7216    1.5911 O   0  0  0  0  0
   -1.3497   -7.4900   -6.8205 H   0  0  0  0  0
   -0.3688   -9.4208   -8.0080 H   0  0  0  0  0
    1.4687  -10.7403   -6.9737 H   0  0  0  0  0
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    2.3936   -6.6991   -2.0702 H   0  0  0  0  0
    1.8839   -8.6285   -0.5094 H   0  0  0  0  0
    0.1810   -8.4729   -0.9342 H   0  0  0  0  0
    1.9104   -6.4248    0.4163 H   0  0  0  0  0
   -1.9446   -6.3441    1.3502 H   0  0  0  0  0
   -0.8797   -8.7528    1.2817 H   0  0  0  0  0
   -4.4989  -11.6686    0.2112 H   0  0  0  0  0
   -5.9167   -7.6513   -0.4475 H   0  0  0  0  0
   -3.6728   -6.7678   -0.0449 H   0  0  0  0  0
   -8.7147   -9.1381    0.5804 H   0  0  0  0  0
   -6.7451  -10.0941    2.5866 H   0  0  0  0  0
   -8.1219  -11.1925    2.2060 H   0  0  0  0  0
   -9.1489   -9.1259    4.9123 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 53  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
CHEMBL160092

>  <PubChem CID>
44375711

>  <Formula>
C19H20N6O6S2

>  <Molecular Weight>
492.525000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=S)NNC3=C(C=C(C=C3)S(=O)(=O)NCC(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=S)NNC3=C(C=C(C=C3)S(=O)(=O)NCC(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H20N6O6S2/c26-18(27)11-22-33(30,31)13-5-6-16(17(9-13)25(28)29)23-24-19(32)20-8-7-12-10-21-15-4-2-1-3-14(12)15/h1-6,9-10,21-23H,7-8,11H2,(H,26,27)(H2,20,24,32)

>  <InChI Key>
IMEISWIFMFMJMB-UHFFFAOYSA-N

