
 CHEMBL423803

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.7676    1.3626    0.6454 C   0  0  0  0  0
    2.0857    2.5366    0.3371 C   0  0  0  0  0
    1.2471    2.6097   -0.7782 C   0  0  0  0  0
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    2.6288    0.2249   -0.1581 C   0  0  0  0  0
    1.4333   -0.6696   -2.3096 C   0  0  0  0  0
    0.5697   -0.0186   -3.1705 C   0  0  0  0  0
    0.3840    1.2571   -2.7131 N   0  0  0  0  0
    1.8993   -2.0891   -2.4290 C   0  0  0  0  0
    0.7512   -3.1009   -2.3773 C   0  0  0  0  0
    0.1190   -3.1081   -1.0422 N   0  0  0  0  0
   -1.2026   -4.1211   -0.8113 S   0  0  0  0  0
   -1.9961   -3.5140    0.2377 O   0  0  0  0  0
   -1.7653   -4.4759   -2.0930 O   0  0  0  0  0
   -0.4499   -5.5824   -0.1381 C   0  0  0  0  0
    0.3073   -6.4049   -0.9708 C   0  0  0  0  0
    0.8454   -7.5913   -0.4502 C   0  0  0  0  0
    0.5954   -8.0170    0.8716 C   0  0  0  0  0
   -0.1225   -7.1260    1.6950 C   0  0  0  0  0
   -0.6624   -5.9340    1.1946 C   0  0  0  0  0
    1.1421   -9.2264    1.4017 N   0  0  0  0  0
    0.3511   -9.7725    2.4361 N   0  0  0  0  0
    0.7483  -10.9142    3.1083 C   0  0  0  0  0
   -0.4590  -11.7132    3.9325 S   0  0  0  0  0
    2.0830  -11.2077    2.9427 N   0  0  0  0  0
    2.8708  -12.3290    3.2845 C   0  0  0  0  0
    4.1662  -12.3717    2.7467 C   0  0  0  0  0
    4.9987  -13.4770    2.9519 C   0  0  0  0  0
    4.5541  -14.5520    3.7177 C   0  0  0  0  0
    3.2817  -14.5095    4.2929 C   0  0  0  0  0
    2.4508  -13.3981    4.0762 C   0  0  0  0  0
    2.7588  -15.6162    5.1328 C   0  0  0  0  0
    1.6581  -15.6696    5.6478 O   0  0  0  0  0
    3.6468  -16.6134    5.2965 O   0  0  0  0  0
    1.6694   -8.3963   -1.3398 N   0  0  0  0  0
    1.5143   -9.6261   -1.3009 O   0  0  0  0  0
    2.4730   -7.7975   -2.0680 O   0  0  0  0  0
    3.4167    1.3281    1.5169 H   0  0  0  0  0
    2.2076    3.4113    0.9720 H   0  0  0  0  0
    0.7174    3.5262   -1.0163 H   0  0  0  0  0
    3.1699   -0.6821    0.0940 H   0  0  0  0  0
    0.0652   -0.3570   -4.0664 H   0  0  0  0  0
   -0.2057    1.9532   -3.1480 H   0  0  0  0  0
    2.6239   -2.3201   -1.6392 H   0  0  0  0  0
    2.4286   -2.2002   -3.3836 H   0  0  0  0  0
    1.1549   -4.0926   -2.5963 H   0  0  0  0  0
    0.0028   -2.8543   -3.1381 H   0  0  0  0  0
   -0.0591   -2.1857   -0.6332 H   0  0  0  0  0
    0.4649   -6.1378   -2.0129 H   0  0  0  0  0
   -0.2840   -7.3536    2.7480 H   0  0  0  0  0
   -1.2509   -5.2968    1.8535 H   0  0  0  0  0
    1.2737   -9.9181    0.6439 H   0  0  0  0  0
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    2.5532  -10.4750    2.4208 H   0  0  0  0  0
    4.5392  -11.5551    2.1322 H   0  0  0  0  0
    5.9891  -13.5038    2.5035 H   0  0  0  0  0
    5.2017  -15.4133    3.8612 H   0  0  0  0  0
    1.4820  -13.4081    4.5577 H   0  0  0  0  0
    3.1649  -17.2523    5.8630 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 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
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 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 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 58  1  0  0  0
 31 32  2  0  0  0
 31 33  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>
CHEMBL423803

>  <PubChem CID>
44375212

>  <Formula>
C24H22N6O6S2

>  <Molecular Weight>
554.596000

>  <IUPAC Name>
3-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]-2-nitroanilino]carbamothioylamino]benzoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNS(=O)(=O)C3=CC(=C(C=C3)NNC(=S)NC4=CC=CC(=C4)C(=O)O)[N+](=O)[O-]

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

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

>  <InChI Key>
MPYPGKMTMWSHCR-UHFFFAOYSA-N

