
 CHEMBL26474

 55 59  0  0  0  0  0  0  0  0999 V2000
   11.4409    4.5777    1.2308 C   0  0  0  0  0
   10.8289    4.0757    2.4135 O   0  0  0  0  0
    9.5581    3.5890    2.2735 C   0  0  0  0  0
    8.8242    3.4842    3.4549 C   0  0  0  0  0
    7.5216    2.9850    3.4370 C   0  0  0  0  0
    6.9570    2.5550    2.2370 C   0  0  0  0  0
    7.6859    2.6361    1.0423 C   0  0  0  0  0
    8.9837    3.1714    1.0729 C   0  0  0  0  0
    7.1048    2.1143   -0.2487 C   0  0  0  0  0
    7.3554    0.6845   -0.4152 N   0  0  0  0  0
    8.4289    0.0603   -1.0028 C   0  0  0  0  0
    8.1020   -1.3031   -1.0145 C   0  0  0  0  0
    6.8894   -1.3883   -0.2474 C   0  0  0  0  0
    6.4350   -0.1676    0.0609 N   0  0  0  0  0
    6.1107   -2.5534    0.1752 C   0  0  0  0  0
    6.7176   -3.6876    0.7282 C   0  0  0  0  0
    5.9456   -4.7969    1.0902 C   0  0  0  0  0
    4.5601   -4.7680    0.9348 C   0  0  0  0  0
    3.9412   -3.6276    0.4297 C   0  0  0  0  0
    4.7124   -2.5270    0.0534 C   0  0  0  0  0
    8.8535   -2.4237   -1.6792 C   0  0  0  0  0
    8.3675   -2.4866   -3.1177 C   0  0  0  0  0
    8.9465   -1.6199   -4.0721 C   0  0  0  0  0
    8.4946   -1.6606   -5.3758 C   0  0  0  0  0
    7.4961   -2.5144   -5.7673 C   0  0  0  0  0
    6.9125   -3.3913   -4.8856 C   0  0  0  0  0
    7.3677   -3.3923   -3.5603 C   0  0  0  0  0
    6.7014   -4.6146   -2.5421 Cl  0  0  0  0  0
    7.1993   -2.4023   -7.0885 O   0  0  0  0  0
    8.1537   -1.4007   -7.4950 C   0  0  0  0  0
    8.9621   -0.9057   -6.4055 O   0  0  0  0  0
    9.5848    0.7543   -1.4888 C   0  0  0  0  0
    9.6594    1.9045   -1.9058 O   0  0  0  0  0
   10.6999    0.0059   -1.3855 O   0  0  0  0  0
   12.4194    4.9819    1.5064 H   0  0  0  0  0
   10.8468    5.3922    0.8027 H   0  0  0  0  0
   11.6136    3.7855    0.4947 H   0  0  0  0  0
    9.2693    3.7980    4.3955 H   0  0  0  0  0
    6.9535    2.9168    4.3610 H   0  0  0  0  0
    5.9505    2.1387    2.2401 H   0  0  0  0  0
    9.5393    3.2380    0.1452 H   0  0  0  0  0
    7.4943    2.6477   -1.1199 H   0  0  0  0  0
    6.0173    2.2625   -0.2662 H   0  0  0  0  0
    7.7921   -3.7270    0.8794 H   0  0  0  0  0
    6.4264   -5.6866    1.4888 H   0  0  0  0  0
    3.9618   -5.6315    1.2128 H   0  0  0  0  0
    2.8609   -3.5911    0.3237 H   0  0  0  0  0
    4.2203   -1.6393   -0.3395 H   0  0  0  0  0
    8.7202   -3.3781   -1.1680 H   0  0  0  0  0
    9.9347   -2.2536   -1.6660 H   0  0  0  0  0
    9.7457   -0.9362   -3.8075 H   0  0  0  0  0
    6.1403   -4.0753   -5.2202 H   0  0  0  0  0
    8.8147   -1.8378   -8.2528 H   0  0  0  0  0
    7.6122   -0.5597   -7.9427 H   0  0  0  0  0
   11.4183    0.6121   -1.6577 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  2  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
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 21 50  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 51  1  0  0  0
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 27 28  1  0  0  0
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 34 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL26474

>  <PubChem CID>
10050696

>  <Formula>
C26H21ClN2O5

>  <Molecular Weight>
476.913000

>  <IUPAC Name>
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxylic acid

>  <XlogP>
5.7

>  <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=C4Cl)OCO5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2C(=C(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4Cl)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H21ClN2O5/c1-32-19-9-5-6-16(10-19)14-29-25(26(30)31)20(24(28-29)17-7-3-2-4-8-17)11-18-12-22-23(13-21(18)27)34-15-33-22/h2-10,12-13H,11,14-15H2,1H3,(H,30,31)

>  <InChI Key>
FGOULBWWTIMGSP-UHFFFAOYSA-N

