
 CHEMBL91753

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.1649   -1.6690    2.1995 C   0  0  0  0  0
    2.1271   -0.5828    2.2569 C   0  0  0  0  0
    2.2707    0.4025    3.2535 C   0  0  0  0  0
    1.3467    1.4361    3.3924 C   0  0  0  0  0
    0.2496    1.4949    2.5473 C   0  0  0  0  0
    0.0837    0.5220    1.5632 C   0  0  0  0  0
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    0.7576   -1.4977    0.2330 C   0  0  0  0  0
    1.5187   -1.1139   -1.0544 C   0  0  0  0  0
    1.0997    0.2225   -1.6773 C   0  0  0  0  0
   -0.3627    0.3329   -2.0253 C   0  0  0  0  0
   -1.0488    1.3344   -1.9193 O   0  0  0  0  0
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    1.0962   -2.8564    0.6057 O   0  0  0  0  0
    0.3383   -3.8694    0.0585 C   0  0  0  0  0
    0.9428   -5.1090   -0.2372 C   0  0  0  0  0
    0.1594   -6.1080   -0.8519 C   0  0  0  0  0
   -1.1850   -5.8856   -1.1699 C   0  0  0  0  0
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   -1.0359   -3.7184   -0.1504 C   0  0  0  0  0
   -3.1015   -4.4981   -1.1567 O   0  0  0  0  0
   -3.3629   -3.1904   -1.6915 C   0  0  0  0  0
   -4.8135   -2.9779   -2.0010 C   0  0  0  0  0
   -5.4873   -3.5291   -3.0742 C   0  0  0  0  0
   -7.1143   -3.0103   -3.1712 S   0  0  0  0  0
   -6.9501   -2.0481   -1.7694 C   0  0  0  0  0
   -5.6830   -2.1266   -1.2378 C   0  0  0  0  0
    2.3387   -5.4210    0.0891 C   0  0  0  0  0
    2.9561   -6.6042    0.4547 C   0  0  0  0  0
    4.3092   -6.2776    0.6568 C   0  0  0  0  0
    4.5553   -4.9876    0.4255 N   0  0  0  0  0
    3.3492   -4.4952    0.0927 N   0  0  0  0  0
    3.9979   -1.4666    2.8815 H   0  0  0  0  0
    3.5906   -1.7394    1.1963 H   0  0  0  0  0
    2.7309   -2.6271    2.5006 H   0  0  0  0  0
    3.1175    0.3693    3.9370 H   0  0  0  0  0
    1.4840    2.1899    4.1628 H   0  0  0  0  0
   -0.4768    2.2969    2.6491 H   0  0  0  0  0
   -0.7903    0.6023    0.9183 H   0  0  0  0  0
   -0.3081   -1.4144    0.0207 H   0  0  0  0  0
    1.3827   -1.9095   -1.7983 H   0  0  0  0  0
    2.5969   -1.0855   -0.8568 H   0  0  0  0  0
    1.6651    0.3898   -2.6011 H   0  0  0  0  0
    1.3450    1.0457   -0.9982 H   0  0  0  0  0
   -1.7833   -0.5064   -2.8387 H   0  0  0  0  0
    0.5998   -7.0696   -1.1085 H   0  0  0  0  0
   -1.7605   -6.6609   -1.6685 H   0  0  0  0  0
   -1.5515   -2.8629    0.2654 H   0  0  0  0  0
   -2.7752   -3.0474   -2.6081 H   0  0  0  0  0
   -3.0787   -2.4074   -0.9800 H   0  0  0  0  0
   -5.0961   -4.2083   -3.8196 H   0  0  0  0  0
   -7.7870   -1.4706   -1.4008 H   0  0  0  0  0
   -5.3862   -1.5849   -0.3467 H   0  0  0  0  0
    2.4905   -7.5714    0.5816 H   0  0  0  0  0
    5.1222   -6.9240    0.9638 H   0  0  0  0  0
    3.2679   -3.5092   -0.1158 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 25 26  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL91753

>  <PubChem CID>
11797717

>  <Formula>
C25H24N2O4S

>  <Molecular Weight>
448.537000

>  <IUPAC Name>
4-(2-methylphenyl)-4-[2-(1H-pyrazol-5-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CSC=C3)C4=CC=NN4

>  <Isomeric SMILES>
CC1=CC=CC=C1C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CSC=C3)C4=CC=NN4

>  <InChI Std. ID>
InChI=1S/C25H24N2O4S/c1-17-4-2-3-5-20(17)23(8-9-25(28)29)31-24-14-19(30-15-18-11-13-32-16-18)6-7-21(24)22-10-12-26-27-22/h2-7,10-14,16,23H,8-9,15H2,1H3,(H,26,27)(H,28,29)

>  <InChI Key>
BSJOXPZITWSTQE-UHFFFAOYSA-N

