
 CHEMBL8677

 61 65  0  0  0  0  0  0  0  0999 V2000
    2.4035    0.0938    3.5261 C   0  0  0  0  0
    2.2257    0.4254    2.1544 O   0  0  0  0  0
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    6.7094    6.4524    0.1071 C   0  0  0  0  0
    6.4436    5.0248    0.3514 N   0  0  0  0  0
    7.5317    4.1208   -0.0486 C   0  0  0  0  0
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    9.8698    3.5400    0.1850 O   0  0  0  0  0
   11.1397    3.7919    0.6356 C   0  0  0  0  0
   11.4920    4.7495    1.5906 C   0  0  0  0  0
   12.8280    4.9167    1.9633 C   0  0  0  0  0
   13.8185    4.1232    1.3900 C   0  0  0  0  0
   13.4741    3.1627    0.4413 C   0  0  0  0  0
   12.1388    2.9996    0.0657 C   0  0  0  0  0
    5.6740    7.3315   -2.0882 C   0  0  0  0  0
    4.9584    8.3921   -2.6742 C   0  0  0  0  0
    5.1601    8.6639   -4.0135 C   0  0  0  0  0
    6.0270    7.9265   -4.7821 C   0  0  0  0  0
    6.7349    6.8725   -4.2583 C   0  0  0  0  0
    6.5491    6.5752   -2.9047 C   0  0  0  0  0
    6.0880    8.3616   -6.0676 O   0  0  0  0  0
    5.1609    9.4648   -6.0213 C   0  0  0  0  0
    4.5624    9.6593   -4.7221 O   0  0  0  0  0
    3.6661    6.3539    0.9620 C   0  0  0  0  0
    4.1310    6.8936    1.9547 O   0  0  0  0  0
    2.3609    6.0128    0.9258 O   0  0  0  0  0
    1.7476   -0.7518    3.7542 H   0  0  0  0  0
    2.1100    0.9262    4.1744 H   0  0  0  0  0
    3.4333   -0.2202    3.7269 H   0  0  0  0  0
    2.0724    1.1560   -0.2583 H   0  0  0  0  0
    3.3020    2.9823   -1.3583 H   0  0  0  0  0
    5.2709    3.8645    2.3791 H   0  0  0  0  0
    4.0585    2.0570    3.4568 H   0  0  0  0  0
    5.3317    4.3730   -1.3038 H   0  0  0  0  0
    3.6321    6.0138   -1.1345 H   0  0  0  0  0
    5.2533    8.0140   -0.1207 H   0  0  0  0  0
    7.6351    6.6555   -0.4402 H   0  0  0  0  0
    6.8243    6.9243    1.0911 H   0  0  0  0  0
    7.7109    4.1601   -1.1293 H   0  0  0  0  0
    7.2508    3.0803    0.1590 H   0  0  0  0  0
    8.7072    4.2206    1.7644 H   0  0  0  0  0
    9.1434    5.4432    0.5251 H   0  0  0  0  0
   10.7531    5.3838    2.0688 H   0  0  0  0  0
   13.0916    5.6669    2.7044 H   0  0  0  0  0
   14.8563    4.2527    1.6847 H   0  0  0  0  0
   14.2438    2.5400   -0.0064 H   0  0  0  0  0
   11.8762    2.2502   -0.6766 H   0  0  0  0  0
    4.2707    9.0024   -2.0972 H   0  0  0  0  0
    7.4187    6.2961   -4.8713 H   0  0  0  0  0
    7.1156    5.7437   -2.4990 H   0  0  0  0  0
    5.6932   10.3805   -6.3035 H   0  0  0  0  0
    4.3641    9.2812   -6.7510 H   0  0  0  0  0
    2.0315    6.2176    1.8254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
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  4 38  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
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 11 23  1  0  0  0
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 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL8677

>  <PubChem CID>
10790183

>  <Formula>
C27H27NO6

>  <Molecular Weight>
461.514000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2C(C(CN2CCOC3=CC=CC=C3)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)[C@@H]2[C@H]([C@@H](CN2CCOC3=CC=CC=C3)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H27NO6/c1-31-20-10-7-18(8-11-20)26-25(27(29)30)22(19-9-12-23-24(15-19)34-17-33-23)16-28(26)13-14-32-21-5-3-2-4-6-21/h2-12,15,22,25-26H,13-14,16-17H2,1H3,(H,29,30)/t22-,25-,26+/m0/s1

>  <InChI Key>
BOCLUXAWCZGFFW-UCGXPXSYSA-N

