
 CHEMBL1642849

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.7966   -0.5983    0.5992 C   0  0  0  0  0
    3.7879   -0.0413   -0.4043 C   0  0  0  0  0
    3.8416   -0.7974   -1.7596 C   0  0  0  0  0
    3.2708   -2.1456   -1.6421 N   0  0  0  0  0
    3.2787   -3.0088   -2.7582 C   0  0  0  0  0
    2.9431   -4.3678   -2.5131 C   0  0  0  0  0
    2.8724   -5.1300   -3.6797 C   0  0  0  0  0
    2.5679   -6.4661   -3.7697 C   0  0  0  0  0
    2.5637   -6.7102   -5.1160 N   0  0  0  0  0
    2.9178   -5.6673   -5.8867 N   0  0  0  0  0
    3.0845   -4.6546   -5.0228 C   0  0  0  0  0
    3.4019   -3.3134   -5.2669 C   0  0  0  0  0
    3.4688   -2.5188   -4.0965 C   0  0  0  0  0
    2.1978   -7.7704   -2.6681 S   0  0  0  0  0
    1.0368   -7.2925   -1.9441 O   0  0  0  0  0
    2.1291   -8.9519   -3.5072 O   0  0  0  0  0
    3.5619   -7.9347   -1.5422 C   0  0  0  0  0
    3.2820   -7.7182   -0.1825 C   0  0  0  0  0
    4.2990   -7.7982    0.7584 C   0  0  0  0  0
    5.5955   -8.0914    0.3469 C   0  0  0  0  0
    5.8958   -8.3242   -1.0042 C   0  0  0  0  0
    7.2181   -8.6243   -1.3704 C   0  0  0  0  0
    7.5604   -8.8777   -2.6956 C   0  0  0  0  0
    6.5790   -8.8422   -3.6733 C   0  0  0  0  0
    5.2583   -8.5443   -3.3259 C   0  0  0  0  0
    4.8742   -8.2629   -1.9880 C   0  0  0  0  0
    2.4445   -0.0866    0.1980 N   0  0  0  0  0
    4.8345    0.0288    1.4965 H   0  0  0  0  0
    5.8020   -0.6177    0.1667 H   0  0  0  0  0
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    4.0463    1.0083   -0.5905 H   0  0  0  0  0
    4.8785   -0.8468   -2.1126 H   0  0  0  0  0
    3.2544   -0.2174   -2.4822 H   0  0  0  0  0
    3.5709   -2.6341   -0.8008 H   0  0  0  0  0
    2.7364   -4.7455   -1.5202 H   0  0  0  0  0
    2.3448   -7.5956   -5.5650 H   0  0  0  0  0
    3.5559   -2.9174   -6.2607 H   0  0  0  0  0
    3.6798   -1.4637   -4.2568 H   0  0  0  0  0
    2.2727   -7.4868    0.1553 H   0  0  0  0  0
    4.0853   -7.6331    1.8118 H   0  0  0  0  0
    6.3791   -8.1471    1.1014 H   0  0  0  0  0
    8.0025   -8.6682   -0.6163 H   0  0  0  0  0
    8.5883   -9.1106   -2.9601 H   0  0  0  0  0
    6.8339   -9.0524   -4.7094 H   0  0  0  0  0
    4.5360   -8.5597   -4.1354 H   0  0  0  0  0
    2.1217   -1.0577    0.1507 H   0  0  0  0  0
    1.7957    0.4036   -0.4202 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 27  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
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  9 36  1  0  0  0
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 11 12  1  0  0  0
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 14 16  2  0  0  0
 14 15  2  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
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 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1642849

>  <PubChem CID>
53318109

>  <Formula>
C20H20N4O2S

>  <Molecular Weight>
380.466000

>  <IUPAC Name>
1-N-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propane-1,2-diamine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CNC1=CC2=C(NN=C2C=C1)S(=O)(=O)C3=CC=CC4=CC=CC=C43)N

>  <Isomeric SMILES>
CC(CNC1=CC2=C(NN=C2C=C1)S(=O)(=O)C3=CC=CC4=CC=CC=C43)N

>  <InChI Std. ID>
InChI=1S/C20H20N4O2S/c1-13(21)12-22-15-9-10-18-17(11-15)20(24-23-18)27(25,26)19-8-4-6-14-5-2-3-7-16(14)19/h2-11,13,22H,12,21H2,1H3,(H,23,24)

>  <InChI Key>
AFCBIBSYJSKCST-UHFFFAOYSA-N

