
 CHEMBL428370

 50 53  0  0  0  0  0  0  0  0999 V2000
   -1.0028   -0.1468   -0.7165 C   0  0  0  0  0
   -0.2022   -1.3277   -0.1796 C   0  0  0  0  0
    1.2264   -0.8839   -0.3679 C   0  0  0  0  0
    1.2776    0.4464   -0.6003 C   0  0  0  0  0
   -0.0927    1.0622   -0.5516 C   0  0  0  0  0
    2.4473    1.2960   -0.8871 C   0  0  0  0  0
    2.7400    2.4687   -0.1566 C   0  0  0  0  0
    3.9014    3.1961   -0.4499 C   0  0  0  0  0
    4.7363    2.8087   -1.4998 C   0  0  0  0  0
    4.4230    1.6813   -2.2496 C   0  0  0  0  0
    3.2912    0.9274   -1.9496 C   0  0  0  0  0
    5.5539    1.1556   -3.6694 Br  0  0  0  0  0
    1.9120    2.7901    0.8890 O   0  0  0  0  0
    1.6545    4.1738    1.1405 C   0  0  0  0  0
    0.5328    4.7076    0.2783 C   0  0  0  0  0
   -0.7938    4.6714    0.7348 C   0  0  0  0  0
   -1.8309    5.1728   -0.0559 C   0  0  0  0  0
   -1.5485    5.7040   -1.3121 C   0  0  0  0  0
   -0.2394    5.7352   -1.7858 C   0  0  0  0  0
    0.7980    5.2374   -0.9935 C   0  0  0  0  0
   -2.8248    6.3259   -2.2842 Cl  0  0  0  0  0
    2.3263   -1.8613   -0.2665 C   0  0  0  0  0
    2.1887   -3.1602   -0.7819 C   0  0  0  0  0
    3.2184   -4.1048   -0.6464 C   0  0  0  0  0
    4.4043   -3.7529    0.0040 C   0  0  0  0  0
    4.5562   -2.4689    0.5208 C   0  0  0  0  0
    3.5207   -1.5383    0.3960 C   0  0  0  0  0
    3.0887   -5.4880   -1.1620 C   0  0  0  0  0
    3.8899   -6.3895   -0.9982 O   0  0  0  0  0
    1.9621   -5.6815   -1.8711 O   0  0  0  0  0
   -1.2265   -0.3018   -1.7804 H   0  0  0  0  0
   -1.9579   -0.0225   -0.1964 H   0  0  0  0  0
   -0.4675   -2.2328   -0.7322 H   0  0  0  0  0
   -0.4063   -1.4934    0.8847 H   0  0  0  0  0
   -0.2737    1.5416    0.4154 H   0  0  0  0  0
   -0.2624    1.7883   -1.3528 H   0  0  0  0  0
    4.2025    4.0532    0.1425 H   0  0  0  0  0
    5.6320    3.3857   -1.7136 H   0  0  0  0  0
    3.0636    0.0411   -2.5382 H   0  0  0  0  0
    2.5394    4.8133    1.0671 H   0  0  0  0  0
    1.3512    4.2443    2.1928 H   0  0  0  0  0
   -1.0273    4.2525    1.7119 H   0  0  0  0  0
   -2.8525    5.1456    0.3129 H   0  0  0  0  0
   -0.0189    6.1437   -2.7684 H   0  0  0  0  0
    1.8150    5.2652   -1.3782 H   0  0  0  0  0
    1.2785   -3.4458   -1.3021 H   0  0  0  0  0
    5.2093   -4.4772    0.1131 H   0  0  0  0  0
    5.4755   -2.1920    1.0302 H   0  0  0  0  0
    3.6560   -0.5534    0.8389 H   0  0  0  0  0
    2.0199   -6.6199   -2.1494 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 39  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL428370

>  <PubChem CID>
10128061

>  <Formula>
C25H20BrClO3

>  <Molecular Weight>
483.786000

>  <IUPAC Name>
3-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(=C(C1)C2=C(C=CC(=C2)Br)OCC3=CC=C(C=C3)Cl)C4=CC(=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1CC(=C(C1)C2=C(C=CC(=C2)Br)OCC3=CC=C(C=C3)Cl)C4=CC(=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H20BrClO3/c26-19-9-12-24(30-15-16-7-10-20(27)11-8-16)23(14-19)22-6-2-5-21(22)17-3-1-4-18(13-17)25(28)29/h1,3-4,7-14H,2,5-6,15H2,(H,28,29)

>  <InChI Key>
AKXHNFPIITUIEN-UHFFFAOYSA-N

