
 CHEMBL9012

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.5470   -1.0565    1.2375 C   0  0  0  0  0
    2.6563    0.1310    2.0138 O   0  0  0  0  0
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    4.4939    3.4798    0.3068 C   0  0  0  0  0
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    5.1514    4.7025   -0.3040 C   0  0  0  0  0
    4.2567    5.9381   -0.4342 C   0  0  0  0  0
    5.2557    7.0949   -0.5667 C   0  0  0  0  0
    6.4877    6.6031    0.2193 C   0  0  0  0  0
    6.3674    5.1459    0.4061 N   0  0  0  0  0
    7.5557    4.4100   -0.0499 C   0  0  0  0  0
    8.7866    4.6739    0.7925 C   0  0  0  0  0
    9.9433    5.2214    0.2134 C   0  0  0  0  0
   11.0838    5.4406    0.9872 C   0  0  0  0  0
   11.0698    5.1107    2.3371 C   0  0  0  0  0
    9.9368    4.5672    2.9300 C   0  0  0  0  0
    8.7953    4.3479    2.1586 C   0  0  0  0  0
   12.1669    5.3191    3.0770 F   0  0  0  0  0
    5.6548    7.5152   -1.9803 C   0  0  0  0  0
    6.2754    8.7725   -2.1365 C   0  0  0  0  0
    6.6885    9.1591   -3.3948 C   0  0  0  0  0
    6.5080    8.3556   -4.4924 C   0  0  0  0  0
    5.9010    7.1262   -4.3919 C   0  0  0  0  0
    5.4720    6.7063   -3.1258 C   0  0  0  0  0
    6.9923    8.9147   -5.6322 O   0  0  0  0  0
    7.5047   10.1641   -5.1235 C   0  0  0  0  0
    7.3098   10.3285   -3.7037 O   0  0  0  0  0
    3.3600    6.1536    0.7634 C   0  0  0  0  0
    3.6307    6.7282    1.8035 O   0  0  0  0  0
    2.1249    5.6455    0.5720 O   0  0  0  0  0
    2.2227   -1.8620    1.9026 H   0  0  0  0  0
    3.5156   -1.3424    0.8122 H   0  0  0  0  0
    1.7892   -0.9504    0.4537 H   0  0  0  0  0
    2.7433    0.7304   -0.6764 H   0  0  0  0  0
    3.8332    2.6996   -1.6033 H   0  0  0  0  0
    4.9428    3.9707    2.3697 H   0  0  0  0  0
    3.8282    1.9791    3.2994 H   0  0  0  0  0
    5.4518    4.4197   -1.3225 H   0  0  0  0  0
    3.5982    5.8737   -1.3086 H   0  0  0  0  0
    4.8470    7.9938   -0.0844 H   0  0  0  0  0
    7.4281    6.9064   -0.2552 H   0  0  0  0  0
    6.4810    7.0586    1.2175 H   0  0  0  0  0
    7.7660    4.6356   -1.1041 H   0  0  0  0  0
    7.3720    3.3285   -0.0009 H   0  0  0  0  0
    9.9613    5.4812   -0.8428 H   0  0  0  0  0
   11.9806    5.8637    0.5469 H   0  0  0  0  0
    9.9480    4.3180    3.9855 H   0  0  0  0  0
    7.9054    3.9246    2.6204 H   0  0  0  0  0
    6.4414    9.4321   -1.2895 H   0  0  0  0  0
    5.7631    6.5006   -5.2670 H   0  0  0  0  0
    4.9976    5.7320   -3.0638 H   0  0  0  0  0
    8.5783   10.2150   -5.3377 H   0  0  0  0  0
    7.0023   10.9868   -5.6448 H   0  0  0  0  0
    1.6678    5.7912    1.4261 H   0  0  0  0  0
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  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
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  9 10  1  0  0  0
  9 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL9012

>  <PubChem CID>
10647172

>  <Formula>
C26H24FNO5

>  <Molecular Weight>
449.478000

>  <IUPAC Name>
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2C(C(CN2CC3=CC=C(C=C3)F)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)[C@@H]2[C@H]([C@@H](CN2CC3=CC=C(C=C3)F)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H24FNO5/c1-31-20-9-4-17(5-10-20)25-24(26(29)30)21(18-6-11-22-23(12-18)33-15-32-22)14-28(25)13-16-2-7-19(27)8-3-16/h2-12,21,24-25H,13-15H2,1H3,(H,29,30)/t21-,24-,25+/m0/s1

>  <InChI Key>
FYBWTVIWGXJCAT-GVXSCFBNSA-N

