
 CHEMBL161703

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.6497   -6.8867   -0.1387 C   0  0  0  0  0
    2.7154   -7.1183    0.7266 C   0  0  0  0  0
    2.6202   -6.8025    2.0848 C   0  0  0  0  0
    1.4201   -6.2414    2.5394 C   0  0  0  0  0
    0.3355   -5.9891    1.6983 C   0  0  0  0  0
    0.4585   -6.3228    0.3332 C   0  0  0  0  0
   -0.7025   -5.4022    2.4957 C   0  0  0  0  0
   -0.2081   -5.3108    3.7831 C   0  0  0  0  0
    1.0549   -5.8370    3.8012 N   0  0  0  0  0
   -2.0561   -4.9566    2.0265 C   0  0  0  0  0
   -3.2296   -5.7081    2.6694 C   0  0  0  0  0
   -3.1950   -7.1396    2.3780 N   0  0  0  0  0
   -2.8065   -8.1366    3.2337 C   0  0  0  0  0
   -2.6875   -8.0431    4.8967 S   0  0  0  0  0
   -2.4784   -9.3312    2.6311 N   0  0  0  0  0
   -1.9626   -9.3342    1.3260 N   0  0  0  0  0
   -2.3255  -10.4306    0.5097 C   0  0  0  0  0
   -2.1625  -10.4160   -0.8938 C   0  0  0  0  0
   -2.3616  -11.5641   -1.6821 C   0  0  0  0  0
   -2.6665  -12.7751   -1.0601 C   0  0  0  0  0
   -2.8662  -12.8235    0.3177 C   0  0  0  0  0
   -2.6966  -11.6639    1.0854 C   0  0  0  0  0
   -2.8326  -14.2559   -2.0387 S   0  0  0  0  0
   -3.3785  -15.2832   -1.1786 O   0  0  0  0  0
   -3.4838  -13.8799   -3.2738 O   0  0  0  0  0
   -1.2390  -14.7136   -2.3489 N   0  0  0  0  0
   -0.3536  -13.8166   -3.0011 C   0  0  0  0  0
   -0.5003  -13.5372   -4.3602 C   0  0  0  0  0
    0.3503  -12.6156   -4.9812 C   0  0  0  0  0
    1.3371  -11.9580   -4.2356 C   0  0  0  0  0
    1.4653  -12.2304   -2.8672 C   0  0  0  0  0
    0.6267  -13.1641   -2.2527 C   0  0  0  0  0
    2.2697  -10.9772   -4.8431 C   0  0  0  0  0
    3.1189  -10.3418   -4.2459 O   0  0  0  0  0
    2.1152  -10.8632   -6.1733 O   0  0  0  0  0
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   -2.1540   -8.1094   -1.1004 O   0  0  0  0  0
    1.7445   -7.1355   -1.1933 H   0  0  0  0  0
    3.6379   -7.5451    0.3392 H   0  0  0  0  0
    3.4540   -6.9797    2.7562 H   0  0  0  0  0
   -0.3578   -6.1346   -0.3576 H   0  0  0  0  0
   -0.6576   -4.9378    4.6940 H   0  0  0  0  0
    1.6419   -5.9128    4.6201 H   0  0  0  0  0
   -2.1226   -5.0656    0.9375 H   0  0  0  0  0
   -2.1619   -3.8852    2.2378 H   0  0  0  0  0
   -4.1708   -5.3275    2.2578 H   0  0  0  0  0
   -3.2494   -5.5285    3.7481 H   0  0  0  0  0
   -3.4710   -7.4270    1.4491 H   0  0  0  0  0
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   -1.9031   -8.4139    0.8769 H   0  0  0  0  0
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   -0.8594  -15.3389   -1.6395 H   0  0  0  0  0
   -1.2678  -14.0376   -4.9477 H   0  0  0  0  0
    0.2331  -12.4165   -6.0444 H   0  0  0  0  0
    2.2198  -11.7136   -2.2765 H   0  0  0  0  0
    0.7383  -13.3570   -1.1894 H   0  0  0  0  0
    2.7924  -10.2035   -6.4335 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  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 42  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
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 18 36  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 60  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
M  CHG  2  36   1  38  -1
M  END

>  <Chemical Name>
CHEMBL161703

>  <PubChem CID>
44375063

>  <Formula>
C24H22N6O6S2

>  <Molecular Weight>
554.596000

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

>  <XlogP>
4.4

>  <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)NC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=S)NNC3=C(C=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C24H22N6O6S2/c31-23(32)15-5-7-17(8-6-15)29-38(35,36)18-9-10-21(22(13-18)30(33)34)27-28-24(37)25-12-11-16-14-26-20-4-2-1-3-19(16)20/h1-10,13-14,26-27,29H,11-12H2,(H,31,32)(H2,25,28,37)

>  <InChI Key>
RGFJSJMNIKMQHW-UHFFFAOYSA-N

