
 CHEMBL3597622

 75 78  0  0  0  0  0  0  0  0999 V2000
    2.3978   10.1280   -1.0158 C   0  0  0  0  0
    2.7870    8.9855   -1.9197 C   0  0  0  0  0
    2.5754    7.6468   -1.5042 C   0  0  0  0  0
    2.9497    6.5869   -2.3510 C   0  0  0  0  0
    3.5463    6.8306   -3.5838 C   0  0  0  0  0
    3.7797    8.1401   -3.9874 C   0  0  0  0  0
    3.4100    9.2089   -3.1643 C   0  0  0  0  0
    3.7649   10.7976   -3.7521 Cl  0  0  0  0  0
    1.9313    7.2926   -0.1797 C   0  0  0  0  0
    0.4140    7.1389   -0.3095 C   0  0  0  0  0
   -0.2172    6.7869    1.0395 C   0  0  0  0  0
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   -9.1881    1.2947   -0.8501 C   0  0  0  0  0
   -8.9007    1.3009    0.6500 C   0  0  0  0  0
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   -7.2911    0.6635    2.4360 C   0  0  0  0  0
   -7.5500   -0.3223    3.1088 O   0  0  0  0  0
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  -11.6133   -0.4541   -1.1068 C   0  0  0  0  0
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  -15.8054    3.0423   -1.0320 O   0  0  0  0  0
    3.1091   10.2056   -0.1874 H   0  0  0  0  0
    1.3913    9.9785   -0.6129 H   0  0  0  0  0
    2.3671   11.0931   -1.5268 H   0  0  0  0  0
    2.7760    5.5562   -2.0455 H   0  0  0  0  0
    3.8326    6.0015   -4.2253 H   0  0  0  0  0
    4.2541    8.3253   -4.9478 H   0  0  0  0  0
    2.1805    8.0435    0.5788 H   0  0  0  0  0
    2.3677    6.3563    0.1929 H   0  0  0  0  0
    0.1812    6.3584   -1.0444 H   0  0  0  0  0
   -0.0279    8.0680   -0.6895 H   0  0  0  0  0
    0.0592    7.5418    1.7849 H   0  0  0  0  0
    0.1805    5.8224    1.3774 H   0  0  0  0  0
   -2.1347    7.6601    0.5887 H   0  0  0  0  0
   -2.1277    6.5121    1.9673 H   0  0  0  0  0
   -2.9813    3.8412   -1.4670 H   0  0  0  0  0
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   -6.5985    6.4278    0.7226 H   0  0  0  0  0
   -4.2742    6.9740    1.2020 H   0  0  0  0  0
  -13.8967    4.4895   -2.0853 H   0  0  0  0  0
  -12.5805    6.5722   -2.0511 H   0  0  0  0  0
  -10.1631    6.5049   -1.5979 H   0  0  0  0  0
   -8.4473    1.8632   -1.4165 H   0  0  0  0  0
   -9.1283    0.2752   -1.2467 H   0  0  0  0  0
   -9.6577    0.7059    1.1772 H   0  0  0  0  0
   -8.9882    2.3163    1.0549 H   0  0  0  0  0
   -6.7279    1.3509    0.4894 H   0  0  0  0  0
   -7.4040   -0.2673    0.5406 H   0  0  0  0  0
   -6.6555    2.5199    2.3221 H   0  0  0  0  0
  -11.0811   -0.7414   -0.1950 H   0  0  0  0  0
  -11.1162   -0.9181   -1.9651 H   0  0  0  0  0
  -12.6190   -0.8767   -1.0359 H   0  0  0  0  0
  -14.2860    0.3897   -1.7898 H   0  0  0  0  0
  -14.5059    1.8552   -2.7139 H   0  0  0  0  0
  -16.2720    3.3004   -0.2093 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
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  7  8  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 12 13  1  0  0  0
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 14 15  2  0  0  0
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 17 18  1  0  0  0
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 18 58  1  0  0  0
 19 59  1  0  0  0
 20 21  3  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 30  1  0  0  0
 23 24  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
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 32 33  1  0  0  0
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 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 69  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
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 39 41  1  0  0  0
 39 40  2  0  0  0
 41 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597622

>  <PubChem CID>
122183757

>  <Formula>
C34H34ClNO5

>  <Molecular Weight>
572.098000

>  <IUPAC Name>
4-[3-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-1-yl]butanoic acid

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CCCC(=O)O)C)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CCCC(=O)O)C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C34H34ClNO5/c1-23-26(9-6-12-31(23)35)8-3-4-21-41-28-18-15-25(16-19-28)14-17-27-10-5-11-29-30(22-33(39)40)24(2)36(34(27)29)20-7-13-32(37)38/h5-6,9-12,15-16,18-19H,3-4,7-8,13,20-22H2,1-2H3,(H,37,38)(H,39,40)

>  <InChI Key>
IYOMUMGOCXYDNW-UHFFFAOYSA-N

