
 SCHEMBL6118381

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.5132    2.1278    1.3309 C   0  0  0  0  0
    2.0299    2.2062    1.2117 C   0  0  0  0  0
    2.5918    1.4511   -0.0105 C   0  0  0  0  0
    2.0536    1.9970   -1.3374 C   0  0  0  0  0
    4.1072    1.4985   -0.0107 C   0  0  0  0  0
    4.9417    2.6035   -0.0566 C   0  0  0  0  0
    6.2876    2.1615   -0.0032 C   0  0  0  0  0
    7.5336    2.8203    0.0316 C   0  0  0  0  0
    8.7275    2.0838    0.1196 C   0  0  0  0  0
    8.6738    0.6889    0.1865 C   0  0  0  0  0
    7.4433    0.0154    0.1244 C   0  0  0  0  0
    6.2596    0.7702    0.0421 C   0  0  0  0  0
    4.9253    0.3842    0.0535 N   0  0  0  0  0
    4.4880   -1.0049    0.1714 C   0  0  0  0  0
    4.1814   -1.4262    1.5912 C   0  0  0  0  0
    4.8385   -0.8912    2.7016 C   0  0  0  0  0
    4.5457   -1.3752    3.9753 C   0  0  0  0  0
    3.6159   -2.3955    4.1180 C   0  0  0  0  0
    3.0124   -2.8928    2.9716 C   0  0  0  0  0
    3.2785   -2.4295    1.7201 N   0  0  0  0  0
    2.0320   -4.0076    3.1100 C   0  0  0  0  0
    1.6831   -4.5171    4.1613 O   0  0  0  0  0
    1.5393   -4.4421    1.9325 O   0  0  0  0  0
   10.0614   -0.3114    0.4474 Cl  0  0  0  0  0
    9.8461    2.8688    0.2337 O   0  0  0  0  0
   10.9666    2.4802   -0.5548 C   0  0  0  0  0
    0.1870    2.5738    2.2760 H   0  0  0  0  0
    0.1676    1.0896    1.3090 H   0  0  0  0  0
    0.0201    2.6758    0.5224 H   0  0  0  0  0
    2.4684    1.7850    2.1259 H   0  0  0  0  0
    2.3262    3.2620    1.1833 H   0  0  0  0  0
    2.2505    0.4140    0.0695 H   0  0  0  0  0
    2.2391    3.0723   -1.4353 H   0  0  0  0  0
    0.9753    1.8307   -1.4253 H   0  0  0  0  0
    2.5299    1.4968   -2.1884 H   0  0  0  0  0
    4.6106    3.6336   -0.0996 H   0  0  0  0  0
    7.5701    3.9058    0.0129 H   0  0  0  0  0
    7.4144   -1.0687    0.1895 H   0  0  0  0  0
    5.2710   -1.6522   -0.2373 H   0  0  0  0  0
    3.6137   -1.1348   -0.4744 H   0  0  0  0  0
    5.5762   -0.0992    2.6034 H   0  0  0  0  0
    5.0479   -0.9603    4.8464 H   0  0  0  0  0
    3.3765   -2.7946    5.0970 H   0  0  0  0  0
    0.9296   -5.1688    2.1773 H   0  0  0  0  0
   11.4713    3.3923   -0.8877 H   0  0  0  0  0
   10.6891    1.9098   -1.4477 H   0  0  0  0  0
   11.6789    1.9256    0.0629 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
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 14 15  1  0  0  0
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 26 47  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL6118381

>  <PubChem CID>
50907870

>  <Formula>
C20H21ClN2O3

>  <Molecular Weight>
372.849000

>  <IUPAC Name>
6-[(2-butan-2-yl-6-chloro-5-methoxyindol-1-yl)methyl]pyridine-2-carboxylic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)C1=CC2=CC(=C(C=C2N1CC3=CC=CC(=N3)C(=O)O)Cl)OC

>  <Isomeric SMILES>
CCC(C)C1=CC2=CC(=C(C=C2N1CC3=CC=CC(=N3)C(=O)O)Cl)OC

>  <InChI Std. ID>
InChI=1S/C20H21ClN2O3/c1-4-12(2)17-8-13-9-19(26-3)15(21)10-18(13)23(17)11-14-6-5-7-16(22-14)20(24)25/h5-10,12H,4,11H2,1-3H3,(H,24,25)

>  <InChI Key>
BDCCHFGQWVYVDB-UHFFFAOYSA-N

