
 CHEMBL403459

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.2711   -1.0200   -2.8125 C   0  0  0  0  0
    1.5676   -0.6733   -2.1733 C   0  0  0  0  0
    2.4728    0.3121   -2.5247 C   0  0  0  0  0
    3.5829    0.2474   -1.6389 C   0  0  0  0  0
    3.2938   -0.7644   -0.7408 C   0  0  0  0  0
    2.0949   -1.3430   -1.0887 N   0  0  0  0  0
    1.5861   -2.5788   -0.4848 C   0  0  0  0  0
    0.2780   -2.4013    0.2534 C   0  0  0  0  0
   -0.8606   -3.1641   -0.0831 C   0  0  0  0  0
   -2.0436   -2.9981    0.6497 C   0  0  0  0  0
   -2.1015   -2.0923    1.7119 C   0  0  0  0  0
   -0.9796   -1.3470    2.0495 C   0  0  0  0  0
    0.2034   -1.4980    1.3303 C   0  0  0  0  0
   -1.0510   -0.2433    3.3652 Cl  0  0  0  0  0
   -0.7187   -4.0366   -1.1316 O   0  0  0  0  0
   -1.8687   -4.7926   -1.5193 C   0  0  0  0  0
   -1.5827   -5.6728   -2.7169 C   0  0  0  0  0
   -0.6451   -5.3175   -3.6963 C   0  0  0  0  0
   -0.4562   -6.1193   -4.8250 C   0  0  0  0  0
   -1.2086   -7.2803   -4.9928 C   0  0  0  0  0
   -2.1506   -7.6416   -4.0328 C   0  0  0  0  0
   -2.3396   -6.8408   -2.9046 C   0  0  0  0  0
    4.7983    1.0365   -1.6512 C   0  0  0  0  0
    5.6965    0.9827   -0.8198 O   0  0  0  0  0
    4.9116    1.8654   -2.7140 O   0  0  0  0  0
    0.0806   -0.3718   -3.6751 H   0  0  0  0  0
   -0.5582   -0.8851   -2.1131 H   0  0  0  0  0
    0.2779   -2.0523   -3.1684 H   0  0  0  0  0
    2.3602    0.9999   -3.3545 H   0  0  0  0  0
    3.8785   -1.1421    0.0894 H   0  0  0  0  0
    2.3427   -2.9487    0.2174 H   0  0  0  0  0
    1.5287   -3.3071   -1.3013 H   0  0  0  0  0
   -2.9444   -3.5608    0.4275 H   0  0  0  0  0
   -3.0265   -1.9790    2.2724 H   0  0  0  0  0
    1.0776   -0.9095    1.6095 H   0  0  0  0  0
   -2.6878   -4.1176   -1.7966 H   0  0  0  0  0
   -2.1690   -5.4331   -0.6807 H   0  0  0  0  0
   -0.0547   -4.4109   -3.5910 H   0  0  0  0  0
    0.2746   -5.8338   -5.5767 H   0  0  0  0  0
   -1.0641   -7.9002   -5.8734 H   0  0  0  0  0
   -2.7426   -8.5432   -4.1649 H   0  0  0  0  0
   -3.0893   -7.1341   -2.1728 H   0  0  0  0  0
    5.7897    2.2745   -2.5751 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 35  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL403459

>  <PubChem CID>
44455299

>  <Formula>
C20H18ClNO3

>  <Molecular Weight>
355.818000

>  <IUPAC Name>
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CN1CC2=C(C=CC(=C2)Cl)OCC3=CC=CC=C3)C(=O)O

>  <Isomeric SMILES>
CC1=CC(=CN1CC2=C(C=CC(=C2)Cl)OCC3=CC=CC=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H18ClNO3/c1-14-9-17(20(23)24)12-22(14)11-16-10-18(21)7-8-19(16)25-13-15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,23,24)

>  <InChI Key>
BEPSWSOFMIKFDW-UHFFFAOYSA-N

