
 CHEMBL281865

 55 59  0  0  0  0  0  0  0  0999 V2000
   11.4553    4.3843    1.5639 C   0  0  0  0  0
   10.8447    3.7314    2.6718 O   0  0  0  0  0
    9.5919    3.2272    2.4548 C   0  0  0  0  0
    8.8344    2.9829    3.5997 C   0  0  0  0  0
    7.5475    2.4532    3.4971 C   0  0  0  0  0
    7.0236    2.1326    2.2450 C   0  0  0  0  0
    7.7793    2.3521    1.0852 C   0  0  0  0  0
    9.0586    2.9160    1.2047 C   0  0  0  0  0
    7.2530    1.9413   -0.2680 C   0  0  0  0  0
    7.5084    0.5290   -0.5353 N   0  0  0  0  0
    8.6620   -0.0867   -0.9562 C   0  0  0  0  0
    8.3584   -1.4512   -0.9969 C   0  0  0  0  0
    6.9998   -1.5442   -0.5548 C   0  0  0  0  0
    6.4968   -0.3280   -0.3117 N   0  0  0  0  0
    6.1397   -2.7168   -0.3865 C   0  0  0  0  0
    6.5931   -3.8784    0.2500 C   0  0  0  0  0
    5.7473   -4.9823    0.3957 C   0  0  0  0  0
    4.4350   -4.9260   -0.0717 C   0  0  0  0  0
    3.9634   -3.7663   -0.6814 C   0  0  0  0  0
    4.8117   -2.6689   -0.8380 C   0  0  0  0  0
    9.2659   -2.5551   -1.4503 C   0  0  0  0  0
    9.1107   -2.6345   -2.9534 C   0  0  0  0  0
    8.1025   -3.4338   -3.5207 C   0  0  0  0  0
    7.9851   -3.4585   -4.8945 C   0  0  0  0  0
    8.8165   -2.7267   -5.7080 C   0  0  0  0  0
    9.8214   -1.9384   -5.1956 C   0  0  0  0  0
    9.9728   -1.9025   -3.8063 C   0  0  0  0  0
    8.5271   -2.8868   -7.0268 O   0  0  0  0  0
    7.4218   -3.8108   -6.9492 C   0  0  0  0  0
    7.0716   -4.1782   -5.5996 O   0  0  0  0  0
    9.9128    0.5336   -1.2800 C   0  0  0  0  0
   11.0325    0.0518   -1.2011 O   0  0  0  0  0
    9.7575    1.7611   -1.8150 O   0  0  0  0  0
   12.4180    4.7823    1.8972 H   0  0  0  0  0
   10.8407    5.2242    1.2235 H   0  0  0  0  0
   11.6596    3.6881    0.7435 H   0  0  0  0  0
    9.2479    3.2115    4.5787 H   0  0  0  0  0
    6.9603    2.2768    4.3943 H   0  0  0  0  0
    6.0292    1.6921    2.1794 H   0  0  0  0  0
    9.6355    3.0833    0.3038 H   0  0  0  0  0
    7.6718    2.5435   -1.0778 H   0  0  0  0  0
    6.1676    2.0994   -0.3121 H   0  0  0  0  0
    7.5964   -3.9314    0.6621 H   0  0  0  0  0
    6.1093   -5.8818    0.8866 H   0  0  0  0  0
    3.7754   -5.7811    0.0511 H   0  0  0  0  0
    2.9361   -3.7093   -1.0304 H   0  0  0  0  0
    4.4317   -1.7638   -1.3086 H   0  0  0  0  0
    9.0188   -3.5192   -1.0000 H   0  0  0  0  0
   10.3088   -2.3615   -1.1786 H   0  0  0  0  0
    7.4260   -4.0187   -2.9062 H   0  0  0  0  0
   10.4740   -1.3695   -5.8477 H   0  0  0  0  0
   10.7743   -1.2996   -3.3850 H   0  0  0  0  0
    6.5474   -3.3523   -7.4251 H   0  0  0  0  0
    7.6873   -4.7191   -7.5023 H   0  0  0  0  0
   10.6785    1.9944   -2.0695 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7  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 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  2  0  0  0
 13 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 45  1  0  0  0
 19 20  2  0  0  0
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 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
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 22 27  1  0  0  0
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 23 24  1  0  0  0
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 25 28  1  0  0  0
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 28 29  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
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 31 33  1  0  0  0
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 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL281865

>  <PubChem CID>
10252787

>  <Formula>
C26H22N2O5

>  <Molecular Weight>
442.471000

>  <IUPAC Name>
4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxylic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN2C(=C(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2C(=C(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H22N2O5/c1-31-20-9-5-6-18(12-20)15-28-25(26(29)30)21(24(27-28)19-7-3-2-4-8-19)13-17-10-11-22-23(14-17)33-16-32-22/h2-12,14H,13,15-16H2,1H3,(H,29,30)

>  <InChI Key>
FNTQOHODKUIKDA-UHFFFAOYSA-N

