
 CHEMBL9050

 69 72  0  0  0  0  0  0  0  0999 V2000
   12.6623   -1.0333   -0.5438 C   0  0  0  0  0
   11.3154   -0.3888   -0.8258 C   0  0  0  0  0
   11.4600    1.0951   -1.1662 C   0  0  0  0  0
   10.0987    1.7249   -1.4587 C   0  0  0  0  0
   10.2273    3.2018   -1.8403 C   0  0  0  0  0
    8.9200    3.7974   -2.1312 N   0  0  0  0  0
    8.3702    3.5506   -3.4553 C   0  0  0  0  0
    8.0858    4.3569   -1.1677 C   0  0  0  0  0
    6.9108    4.6543   -1.4110 O   0  0  0  0  0
    8.6603    4.6586    0.2258 C   0  0  0  0  0
    9.5284    5.8501    0.1957 N   0  0  0  0  0
    8.8405    7.0407   -0.3418 C   0  0  0  0  0
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    9.9021    7.7413    1.6181 C   0  0  0  0  0
   10.0717    6.2099    1.5304 C   0  0  0  0  0
   11.4609    5.6114    1.7184 C   0  0  0  0  0
   12.6397    6.2512    1.3149 C   0  0  0  0  0
   13.8904    5.6605    1.5185 C   0  0  0  0  0
   13.9963    4.4062    2.1123 C   0  0  0  0  0
   12.8386    3.7535    2.5254 C   0  0  0  0  0
   11.5857    4.3499    2.3281 C   0  0  0  0  0
   15.2749    3.9431    2.2557 O   0  0  0  0  0
   15.4153    2.5454    2.4711 C   0  0  0  0  0
   10.8131    8.4217    2.6006 C   0  0  0  0  0
   11.0011    8.0472    3.7517 O   0  0  0  0  0
   11.3749    9.5616    2.1836 O   0  0  0  0  0
   10.8417    8.6159   -0.7101 C   0  0  0  0  0
   11.2770    9.9553   -0.7142 C   0  0  0  0  0
   12.3463   10.3099   -1.5116 C   0  0  0  0  0
   12.9814    9.3989   -2.3174 C   0  0  0  0  0
   12.5774    8.0863   -2.3743 C   0  0  0  0  0
   11.4992    7.6992   -1.5686 C   0  0  0  0  0
   14.0108    9.9479   -3.0145 O   0  0  0  0  0
   13.9613   11.3089   -2.5399 C   0  0  0  0  0
   12.8944   11.5515   -1.5994 O   0  0  0  0  0
   12.5317   -2.0937   -0.3052 H   0  0  0  0  0
   13.1578   -0.5521    0.3054 H   0  0  0  0  0
   13.3221   -0.9606   -1.4144 H   0  0  0  0  0
   10.6682   -0.5082    0.0509 H   0  0  0  0  0
   10.8335   -0.9160   -1.6577 H   0  0  0  0  0
   12.1134    1.2090   -2.0397 H   0  0  0  0  0
   11.9387    1.6215   -0.3316 H   0  0  0  0  0
    9.4476    1.6225   -0.5820 H   0  0  0  0  0
    9.6125    1.1741   -2.2729 H   0  0  0  0  0
   10.8586    3.3157   -2.7296 H   0  0  0  0  0
   10.7219    3.7514   -1.0362 H   0  0  0  0  0
    8.0788    2.4996   -3.5307 H   0  0  0  0  0
    9.1289    3.7788   -4.2091 H   0  0  0  0  0
    7.4927    4.1730   -3.6513 H   0  0  0  0  0
    9.1987    3.7787    0.5895 H   0  0  0  0  0
    7.8136    4.8073    0.9080 H   0  0  0  0  0
    7.8196    7.1079    0.0599 H   0  0  0  0  0
    8.7703    7.0210   -1.4348 H   0  0  0  0  0
    8.9980    9.1074    0.2065 H   0  0  0  0  0
    8.9178    7.8998    2.0971 H   0  0  0  0  0
    9.4319    5.7982    2.3254 H   0  0  0  0  0
   12.6230    7.2290    0.8471 H   0  0  0  0  0
   14.7882    6.1870    1.2037 H   0  0  0  0  0
   12.8745    2.7897    3.0223 H   0  0  0  0  0
   10.6993    3.8208    2.6714 H   0  0  0  0  0
   16.4836    2.3090    2.4332 H   0  0  0  0  0
   14.9181    1.9719    1.6811 H   0  0  0  0  0
   15.0471    2.2577    3.4605 H   0  0  0  0  0
   11.9347    9.8446    2.9367 H   0  0  0  0  0
   10.7989   10.7072   -0.0939 H   0  0  0  0  0
   13.0803    7.3726   -3.0167 H   0  0  0  0  0
   11.1913    6.6560   -1.6115 H   0  0  0  0  0
   14.9157   11.5455   -2.0551 H   0  0  0  0  0
   13.8293   11.9757   -3.3995 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
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 31 66  1  0  0  0
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 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL9050

>  <PubChem CID>
11798998

>  <Formula>
C27H34N2O6

>  <Molecular Weight>
482.577000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCN(C)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C27H34N2O6/c1-4-5-6-13-28(2)24(30)16-29-15-21(19-9-12-22-23(14-19)35-17-34-22)25(27(31)32)26(29)18-7-10-20(33-3)11-8-18/h7-12,14,21,25-26H,4-6,13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1

>  <InChI Key>
FPISJZHXLWMBIL-OUIFVKKZSA-N

