
 CHEMBL186925

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.0346   -4.5420    1.4944 C   0  0  0  0  0
    0.5421   -3.2572    0.9218 C   0  0  0  0  0
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    0.5032   -1.0964    0.2479 C   0  0  0  0  0
    1.3488   -2.1774    0.5485 N   0  0  0  0  0
    2.7676   -2.1445    0.4859 C   0  0  0  0  0
    3.3344   -1.0582    0.6020 O   0  0  0  0  0
    3.6302   -3.3239    0.2627 C   0  0  0  0  0
    4.7473   -3.5192    1.0758 C   0  0  0  0  0
    5.5754   -4.6211    0.8541 C   0  0  0  0  0
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    4.2097   -5.2984   -1.0153 C   0  0  0  0  0
    3.3724   -4.1980   -0.7983 C   0  0  0  0  0
    6.2072   -6.5456   -0.2834 O   0  0  0  0  0
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    6.6428   -7.1145   -2.6079 C   0  0  0  0  0
    6.4705   -8.1900   -3.6783 C   0  0  0  0  0
    7.0513   -7.7547   -4.9998 C   0  0  0  0  0
    8.3932   -8.0152   -5.3067 C   0  0  0  0  0
    8.9355   -7.5913   -6.5210 C   0  0  0  0  0
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    6.2656   -7.0529   -5.9240 C   0  0  0  0  0
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   -3.8497   -1.6131   -1.1528 C   0  0  0  0  0
   -4.2766   -0.9736   -2.1011 O   0  0  0  0  0
   -3.7805   -2.9588   -1.2157 O   0  0  0  0  0
    1.2960   -5.2494    0.7035 H   0  0  0  0  0
    0.2502   -5.0111    2.0993 H   0  0  0  0  0
    1.8919   -4.3912    2.1560 H   0  0  0  0  0
   -1.6303   -3.5266    0.9396 H   0  0  0  0  0
   -2.3650    1.3729   -0.5782 H   0  0  0  0  0
   -0.0306    2.1104   -0.7469 H   0  0  0  0  0
    1.8264    0.5711   -0.2380 H   0  0  0  0  0
    4.9768   -2.8198    1.8766 H   0  0  0  0  0
    6.4431   -4.7775    1.4916 H   0  0  0  0  0
    3.9800   -5.9516   -1.8503 H   0  0  0  0  0
    2.5308   -4.0289   -1.4663 H   0  0  0  0  0
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    6.5279   -8.4423   -0.9252 H   0  0  0  0  0
    7.7072   -6.8988   -2.4471 H   0  0  0  0  0
    6.2045   -6.1680   -2.9464 H   0  0  0  0  0
    5.4068   -8.4258   -3.8106 H   0  0  0  0  0
    6.9489   -9.1243   -3.3582 H   0  0  0  0  0
    9.0259   -8.5476   -4.6004 H   0  0  0  0  0
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    5.2248   -6.8287   -5.7035 H   0  0  0  0  0
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   -4.0940   -3.1641   -2.1209 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
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 17 42  1  0  0  0
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 19 20  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 50  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
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 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL186925

>  <PubChem CID>
21974464

>  <Formula>
C27H25NO4

>  <Molecular Weight>
427.500000

>  <IUPAC Name>
2-[2-methyl-1-[4-(3-phenylpropoxy)benzoyl]indol-4-yl]acetic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCCCC4=CC=CC=C4)CC(=O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCCCC4=CC=CC=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C27H25NO4/c1-19-17-24-22(18-26(29)30)10-5-11-25(24)28(19)27(31)21-12-14-23(15-13-21)32-16-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-15,17H,6,9,16,18H2,1H3,(H,29,30)

>  <InChI Key>
WZVODYACIPKUAB-UHFFFAOYSA-N

