
 CHEMBL151064

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.0270   -0.9896    2.3048 C   0  0  0  0  0
    4.3243   -0.8260    0.9224 O   0  0  0  0  0
    4.5650    0.4554    0.5098 C   0  0  0  0  0
    4.4166    0.6771   -0.8606 C   0  0  0  0  0
    4.6159    1.9499   -1.4047 C   0  0  0  0  0
    4.9835    3.0202   -0.5815 C   0  0  0  0  0
    5.1689    2.7803    0.7886 C   0  0  0  0  0
    4.9580    1.5085    1.3314 C   0  0  0  0  0
    5.1886    4.4106   -1.1424 C   0  0  0  0  0
    6.6236    4.7424   -1.2572 N   0  0  0  0  0
    7.0838    4.4647   -2.6414 C   0  0  0  0  0
    8.4345    3.7750   -2.7116 C   0  0  0  0  0
    8.5892    2.5430   -2.0389 C   0  0  0  0  0
    9.7722    1.8495   -2.1781 C   0  0  0  0  0
   10.8092    2.3389   -2.9346 C   0  0  0  0  0
   10.7153    3.5388   -3.5977 C   0  0  0  0  0
    9.5125    4.2514   -3.5020 C   0  0  0  0  0
    9.4035    5.7030   -4.4367 Cl  0  0  0  0  0
   11.8772    1.4958   -2.9593 O   0  0  0  0  0
   11.3732    0.3980   -2.1710 C   0  0  0  0  0
   10.0535    0.6343   -1.6381 O   0  0  0  0  0
    6.8791    6.1599   -0.8308 C   0  0  0  0  0
    6.6965    6.3662    0.6968 C   0  0  0  0  0
    6.7339    7.8247    1.1048 C   0  0  0  0  0
    5.5969    8.6323    0.9599 C   0  0  0  0  0
    5.6448    9.9843    1.3031 C   0  0  0  0  0
    6.8272   10.5318    1.7857 C   0  0  0  0  0
    7.9647    9.7473    1.9401 C   0  0  0  0  0
    7.9160    8.3934    1.6019 C   0  0  0  0  0
    6.8322   11.8588    2.0985 O   0  0  0  0  0
    8.3126    6.6028   -1.1417 C   0  0  0  0  0
    9.3490    6.1681   -0.6666 O   0  0  0  0  0
    8.3519    7.6073   -2.0442 O   0  0  0  0  0
    3.7155   -2.0277    2.4592 H   0  0  0  0  0
    3.1967   -0.3434    2.6110 H   0  0  0  0  0
    4.9119   -0.8148    2.9240 H   0  0  0  0  0
    4.1314   -0.1474   -1.5086 H   0  0  0  0  0
    4.4811    2.0941   -2.4734 H   0  0  0  0  0
    5.4851    3.5864    1.4461 H   0  0  0  0  0
    5.1248    1.3736    2.3955 H   0  0  0  0  0
    4.6478    5.0964   -0.4798 H   0  0  0  0  0
    4.6629    4.5237   -2.1006 H   0  0  0  0  0
    7.0284    5.3720   -3.2517 H   0  0  0  0  0
    6.4039    3.7648   -3.1482 H   0  0  0  0  0
    7.7860    2.1262   -1.4376 H   0  0  0  0  0
   11.5448    3.9003   -4.1959 H   0  0  0  0  0
   11.3405   -0.4983   -2.8039 H   0  0  0  0  0
   12.0613    0.2157   -1.3397 H   0  0  0  0  0
    6.1944    6.8212   -1.3805 H   0  0  0  0  0
    7.4628    5.8095    1.2539 H   0  0  0  0  0
    5.7400    5.9665    1.0510 H   0  0  0  0  0
    4.6666    8.2172    0.5797 H   0  0  0  0  0
    4.7639   10.6101    1.1910 H   0  0  0  0  0
    8.8930   10.1662    2.3159 H   0  0  0  0  0
    8.8116    7.7845    1.7195 H   0  0  0  0  0
    7.7208   12.0986    2.4087 H   0  0  0  0  0
    9.3098    7.7734   -2.1686 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  9  1  0  0  0
  7  8  2  0  0  0
  7 39  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 22  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 15 16  1  0  0  0
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 33 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL151064

>  <PubChem CID>
44367767

>  <Formula>
C25H24ClNO6

>  <Molecular Weight>
469.918000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(CC2=CC3=C(C=C2Cl)OCO3)C(CC4=CC=C(C=C4)O)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(CC2=CC3=C(C=C2Cl)OCO3)C(CC4=CC=C(C=C4)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H24ClNO6/c1-31-20-8-4-17(5-9-20)13-27(14-18-11-23-24(12-21(18)26)33-15-32-23)22(25(29)30)10-16-2-6-19(28)7-3-16/h2-9,11-12,22,28H,10,13-15H2,1H3,(H,29,30)

>  <InChI Key>
GRPWIFADFKGVTR-UHFFFAOYSA-N

