
 CHEMBL9334

 72 75  0  0  0  0  0  0  0  0999 V2000
    4.5951    1.9016   -4.3460 C   0  0  0  0  0
    5.7134    2.8928   -4.0670 C   0  0  0  0  0
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    6.3605    6.2210    0.7630 O   0  0  0  0  0
    7.2623    4.0774    0.1913 C   0  0  0  0  0
    8.7202    4.1333   -0.0225 N   0  0  0  0  0
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    4.8608    1.2584   -5.1911 H   0  0  0  0  0
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    4.4128    1.2613   -3.4767 H   0  0  0  0  0
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    6.6335    2.3424   -3.8455 H   0  0  0  0  0
    5.1220    3.2256   -2.0130 H   0  0  0  0  0
    4.4628    4.3858   -3.1571 H   0  0  0  0  0
    6.7401    5.3989   -3.4707 H   0  0  0  0  0
    7.4244    4.2114   -2.3869 H   0  0  0  0  0
    5.5905    7.1578   -2.8039 H   0  0  0  0  0
    5.9468    7.7182   -1.1740 H   0  0  0  0  0
    3.8943    6.5612   -0.3027 H   0  0  0  0  0
    3.5213    5.9904   -1.9197 H   0  0  0  0  0
    3.6917    8.9311   -1.0852 H   0  0  0  0  0
    2.2096    8.0073   -1.3837 H   0  0  0  0  0
    3.3188    8.3522   -2.7215 H   0  0  0  0  0
    6.8042    3.2860   -0.4083 H   0  0  0  0  0
    7.0242    3.8371    1.2358 H   0  0  0  0  0
    8.9550    5.0829    1.8633 H   0  0  0  0  0
    9.2771    6.1409    0.4792 H   0  0  0  0  0
   11.2594    5.0170    1.8824 H   0  0  0  0  0
   10.3435    3.0112    2.0882 H   0  0  0  0  0
    8.7401    2.2084    0.8862 H   0  0  0  0  0
   11.2878    3.0381   -1.8329 H   0  0  0  0  0
   11.3805    1.8040   -3.9321 H   0  0  0  0  0
    7.8617   -0.4022   -2.8056 H   0  0  0  0  0
    7.7506    0.8330   -0.7134 H   0  0  0  0  0
    8.8618   -0.9030   -6.3219 H   0  0  0  0  0
    7.7826    0.1023   -5.3446 H   0  0  0  0  0
    8.3579   -1.4987   -4.7368 H   0  0  0  0  0
   13.4682    1.7159    0.4833 H   0  0  0  0  0
   13.5495    5.0684    1.0870 H   0  0  0  0  0
   11.7962    6.4983   -3.3548 H   0  0  0  0  0
   10.2379    5.5865   -1.6740 H   0  0  0  0  0
   16.3305    5.8402   -2.5317 H   0  0  0  0  0
   16.1443    7.5050   -1.9278 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL9334

>  <PubChem CID>
10648937

>  <Formula>
C28H36N2O6

>  <Molecular Weight>
496.604000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CCCCN(CCC)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/C28H36N2O6/c1-4-6-14-29(13-5-2)25(31)17-30-16-22(20-9-12-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-7-10-21(34-3)11-8-19/h7-12,15,22,26-27H,4-6,13-14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1

>  <InChI Key>
BSMQWDCPKODFQI-WDDWZANVSA-N

