
 632621-53-5

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0976    1.1685    0.4413 C   0  0  0  0  0
    2.2799    0.5376   -0.2214 C   0  0  0  0  0
    3.1973    1.1714   -1.0303 C   0  0  0  0  0
    4.3050    0.3194   -1.1274 C   0  0  0  0  0
    4.0644   -0.8113   -0.3474 C   0  0  0  0  0
    2.6959   -0.7960   -0.0448 N   0  0  0  0  0
    1.8306   -1.8577    0.3796 C   0  0  0  0  0
    2.2884   -2.9788    1.0697 C   0  0  0  0  0
    1.3783   -3.9477    1.5201 C   0  0  0  0  0
    0.0067   -3.8078    1.2889 C   0  0  0  0  0
   -0.4586   -2.7142    0.5598 C   0  0  0  0  0
    0.4560   -1.7711    0.0788 C   0  0  0  0  0
   -1.8990   -2.4865    0.2929 C   0  0  0  0  0
   -2.3697   -1.7736   -0.5784 O   0  0  0  0  0
   -2.6809   -3.0812    1.2108 O   0  0  0  0  0
    5.1627   -1.6619    0.1482 C   0  0  0  0  0
    6.0174   -1.0306    1.0809 C   0  0  0  0  0
    7.2757   -1.5427    1.3832 C   0  0  0  0  0
    7.7116   -2.6875    0.7377 C   0  0  0  0  0
    6.8652   -3.3469   -0.1579 C   0  0  0  0  0
    5.5661   -2.8832   -0.4246 C   0  0  0  0  0
    4.6730   -3.5425   -1.2284 O   0  0  0  0  0
    4.9174   -4.9165   -1.5625 C   0  0  0  0  0
    4.5055   -5.9099   -0.4897 C   0  0  0  0  0
    3.2308   -6.4943   -0.5254 C   0  0  0  0  0
    2.8463   -7.4358    0.4347 C   0  0  0  0  0
    3.7232   -7.7961    1.4548 C   0  0  0  0  0
    4.9891   -7.2231    1.5093 C   0  0  0  0  0
    5.3789   -6.2945    0.5402 C   0  0  0  0  0
    1.3333    2.2032    0.7160 H   0  0  0  0  0
    0.8223    0.6567    1.3687 H   0  0  0  0  0
    0.2357    1.1996   -0.2311 H   0  0  0  0  0
    3.1340    2.1936   -1.3814 H   0  0  0  0  0
    5.2625    0.5715   -1.5670 H   0  0  0  0  0
    3.3352   -3.1202    1.3124 H   0  0  0  0  0
    1.7480   -4.8110    2.0698 H   0  0  0  0  0
   -0.6845   -4.5549    1.6703 H   0  0  0  0  0
    0.0706   -0.9717   -0.5495 H   0  0  0  0  0
   -3.5830   -2.7635    0.9959 H   0  0  0  0  0
    5.7211   -0.0812    1.5255 H   0  0  0  0  0
    7.9285   -1.0159    2.0733 H   0  0  0  0  0
    8.7137   -3.0677    0.9190 H   0  0  0  0  0
    7.2753   -4.2208   -0.6507 H   0  0  0  0  0
    5.9425   -5.0979   -1.9045 H   0  0  0  0  0
    4.3118   -5.1164   -2.4559 H   0  0  0  0  0
    2.5275   -6.2249   -1.3104 H   0  0  0  0  0
    1.8595   -7.8885    0.3847 H   0  0  0  0  0
    3.4233   -8.5244    2.2036 H   0  0  0  0  0
    5.6792   -7.5011    2.3024 H   0  0  0  0  0
    6.3822   -5.8872    0.6070 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
632621-53-5

>  <PubChem CID>
44413109

>  <Formula>
C25H21NO3

>  <Molecular Weight>
383.447000

>  <IUPAC Name>
3-[2-methyl-5-(2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C3=CC=CC=C3OCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C3=CC=CC=C3OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H21NO3/c1-18-14-15-23(26(18)21-11-7-10-20(16-21)25(27)28)22-12-5-6-13-24(22)29-17-19-8-3-2-4-9-19/h2-16H,17H2,1H3,(H,27,28)

>  <InChI Key>
AGAPITQLTSHAJC-UHFFFAOYSA-N

