
 CHEMBL163816

 69 72  0  0  0  0  0  0  0  0999 V2000
    6.6435  -10.7824   -1.3616 C   0  0  0  0  0
    5.3253  -10.3499   -1.2250 C   0  0  0  0  0
    5.0402   -9.1840   -0.5129 C   0  0  0  0  0
    6.0739   -8.4436    0.0738 C   0  0  0  0  0
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    5.8121   -5.9614   -0.1356 C   0  0  0  0  0
    5.6159   -4.6359    0.5228 N   0  0  0  0  0
    6.0598   -4.4819    1.9285 C   0  0  0  0  0
    6.1099   -3.0956    2.5213 C   0  0  0  0  0
    7.0395   -2.3105    2.4040 O   0  0  0  0  0
    4.9851   -2.7567    3.1799 O   0  0  0  0  0
    5.5959   -3.2906   -0.5160 S   0  0  0  0  0
    5.0679   -3.7227   -1.7900 O   0  0  0  0  0
    5.0007   -2.1780    0.1947 O   0  0  0  0  0
    7.2940   -2.8433   -0.8318 C   0  0  0  0  0
    7.5149   -1.6062   -1.4425 C   0  0  0  0  0
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    8.3782   -3.6572   -0.4887 C   0  0  0  0  0
   11.2671   -1.6185   -1.6550 N   0  0  0  0  0
   11.7512   -0.8975   -0.5294 N   0  0  0  0  0
   13.0839   -0.4860   -0.5295 C   0  0  0  0  0
   14.2477   -1.0095   -1.6107 S   0  0  0  0  0
   13.3092    0.3769    0.5266 N   0  0  0  0  0
   14.3232    1.4274    0.5737 C   0  0  0  0  0
   13.7481    2.7263    0.0044 C   0  0  0  0  0
   14.7018    3.8699    0.0789 C   0  0  0  0  0
   14.8652    4.7364    1.1421 C   0  0  0  0  0
   15.8103    5.6646    0.7962 N   0  0  0  0  0
   16.2709    5.4235   -0.4768 C   0  0  0  0  0
   17.2175    6.1164   -1.2399 C   0  0  0  0  0
   17.4872    5.6388   -2.5258 C   0  0  0  0  0
   16.8381    4.5122   -3.0246 C   0  0  0  0  0
   15.8944    3.8315   -2.2479 C   0  0  0  0  0
   15.5999    4.2962   -0.9497 C   0  0  0  0  0
    9.0396    0.0990   -2.2792 N   0  0  0  0  0
    9.5612    0.9500   -1.5417 O   0  0  0  0  0
    8.6150    0.2902   -3.4264 O   0  0  0  0  0
    6.8628  -11.6903   -1.9177 H   0  0  0  0  0
    4.5182  -10.9206   -1.6769 H   0  0  0  0  0
    4.0061   -8.8575   -0.4235 H   0  0  0  0  0
    8.2205   -8.3229    0.3634 H   0  0  0  0  0
    8.7075  -10.3857   -0.8975 H   0  0  0  0  0
    6.5098   -7.0575    1.6200 H   0  0  0  0  0
    4.7957   -7.2308    1.3035 H   0  0  0  0  0
    5.0088   -6.0929   -0.8717 H   0  0  0  0  0
    6.7535   -5.9623   -0.6926 H   0  0  0  0  0
    7.0646   -4.9013    2.0522 H   0  0  0  0  0
    5.3965   -5.0773    2.5685 H   0  0  0  0  0
    5.0667   -1.7922    3.3357 H   0  0  0  0  0
    6.6792   -0.9547   -1.6942 H   0  0  0  0  0
   10.5172   -3.8970   -0.4989 H   0  0  0  0  0
    8.2488   -4.6040    0.0195 H   0  0  0  0  0
   11.8951   -2.4119   -1.8275 H   0  0  0  0  0
   11.0978   -0.1854   -0.2023 H   0  0  0  0  0
   12.5583    0.4714    1.1965 H   0  0  0  0  0
   15.2231    1.1264    0.0295 H   0  0  0  0  0
   14.5974    1.5545    1.6269 H   0  0  0  0  0
   12.8321    2.9871    0.5518 H   0  0  0  0  0
   13.4337    2.5688   -1.0351 H   0  0  0  0  0
   14.3803    4.7788    2.1086 H   0  0  0  0  0
   16.1203    6.4275    1.3817 H   0  0  0  0  0
   17.7237    6.9954   -0.8557 H   0  0  0  0  0
   18.2150    6.1560   -3.1463 H   0  0  0  0  0
   17.0614    4.1568   -4.0273 H   0  0  0  0  0
   15.3908    2.9562   -2.6488 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
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 11 13  1  0  0  0
 11 12  2  0  0  0
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 24 25  1  0  0  0
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 31 32  1  0  0  0
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 32 33  1  0  0  0
 32 65  1  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
 35 67  1  0  0  0
 36 37  1  0  0  0
 36 68  1  0  0  0
 37 38  2  0  0  0
 37 69  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
M  CHG  2  39   1  41  -1
M  END

>  <Chemical Name>
CHEMBL163816

>  <PubChem CID>
44375216

>  <Formula>
C27H28N6O6S2

>  <Molecular Weight>
596.677000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)CCN(CC(=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)CCN(CC(=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/C27H28N6O6S2/c34-26(35)18-32(15-13-19-6-2-1-3-7-19)41(38,39)21-10-11-24(25(16-21)33(36)37)30-31-27(40)28-14-12-20-17-29-23-9-5-4-8-22(20)23/h1-11,16-17,29-30H,12-15,18H2,(H,34,35)(H2,28,31,40)

>  <InChI Key>
NUUDJVDHKBFIIC-UHFFFAOYSA-N

