
 CHEMBL113611

 78 81  0  0  0  0  0  0  0  0999 V2000
    4.9556    2.8517   -4.9873 C   0  0  0  0  0
    6.1166    3.6386   -4.4001 C   0  0  0  0  0
    5.6805    4.4549   -3.1842 C   0  0  0  0  0
    6.8510    5.2448   -2.5982 C   0  0  0  0  0
    6.4688    6.0186   -1.4112 N   0  0  0  0  0
    5.8440    7.3261   -1.6234 C   0  0  0  0  0
    4.3290    7.3078   -1.3940 C   0  0  0  0  0
    3.7154    8.6841   -1.6520 C   0  0  0  0  0
    2.2129    8.6792   -1.4188 C   0  0  0  0  0
    6.6510    5.5886   -0.0995 C   0  0  0  0  0
    6.3555    6.3005    0.8675 O   0  0  0  0  0
    7.2335    4.1910    0.1509 C   0  0  0  0  0
    8.7036    4.1818    0.0430 N   0  0  0  0  0
    9.3566    5.1121    0.9800 C   0  0  0  0  0
   10.8109    4.6073    1.0761 C   0  0  0  0  0
   10.5570    3.0897    1.1103 C   0  0  0  0  0
    9.2751    2.8363    0.2910 C   0  0  0  0  0
    9.3867    2.0524   -1.0072 C   0  0  0  0  0
   10.3452    2.3378   -1.9860 C   0  0  0  0  0
   10.3994    1.6066   -3.1764 C   0  0  0  0  0
    9.4875    0.5832   -3.4255 C   0  0  0  0  0
    8.5330    0.2781   -2.4593 C   0  0  0  0  0
    8.4820    1.0080   -1.2645 C   0  0  0  0  0
    9.6427   -0.0440   -4.6297 O   0  0  0  0  0
    8.5667   -0.8704   -5.0550 C   0  0  0  0  0
   11.6173    2.0392    0.9416 C   0  0  0  0  0
   11.4959    0.8793    1.3102 O   0  0  0  0  0
   12.7457    2.4196    0.3362 O   0  0  0  0  0
   11.7622    5.2015    0.0484 C   0  0  0  0  0
   11.3524    5.6744   -1.2091 C   0  0  0  0  0
   12.2750    6.2097   -2.1115 C   0  0  0  0  0
   13.6294    6.2709   -1.7785 C   0  0  0  0  0
   14.0514    5.8483   -0.5239 C   0  0  0  0  0
   13.1248    5.3239    0.3816 C   0  0  0  0  0
   14.5956    6.7390   -2.6312 O   0  0  0  0  0
   14.1093    6.8064   -3.9762 C   0  0  0  0  0
   12.7327    7.4491   -4.0141 C   0  0  0  0  0
   11.7780    6.6413   -3.3161 O   0  0  0  0  0
    5.2840    2.2908   -5.8683 H   0  0  0  0  0
    4.1430    3.5187   -5.2934 H   0  0  0  0  0
    4.5576    2.1375   -4.2589 H   0  0  0  0  0
    6.5210    4.3068   -5.1690 H   0  0  0  0  0
    6.9165    2.9443   -4.1188 H   0  0  0  0  0
    5.2578    3.7908   -2.4209 H   0  0  0  0  0
    4.8814    5.1421   -3.4826 H   0  0  0  0  0
    7.2562    5.9403   -3.3429 H   0  0  0  0  0
    7.6666    4.5611   -2.3518 H   0  0  0  0  0
    6.0720    7.6723   -2.6378 H   0  0  0  0  0
    6.3074    8.0406   -0.9321 H   0  0  0  0  0
    4.1068    6.9952   -0.3667 H   0  0  0  0  0
    3.8572    6.5687   -2.0505 H   0  0  0  0  0
    3.9171    8.9931   -2.6840 H   0  0  0  0  0
    4.1783    9.4279   -0.9934 H   0  0  0  0  0
    1.7146    7.9642   -2.0815 H   0  0  0  0  0
    1.7956    9.6719   -1.6154 H   0  0  0  0  0
    1.9770    8.4109   -0.3838 H   0  0  0  0  0
    6.7794    3.4863   -0.5528 H   0  0  0  0  0
    6.9096    3.8748    1.1513 H   0  0  0  0  0
    8.8896    5.0457    1.9726 H   0  0  0  0  0
    9.2899    6.1533    0.6463 H   0  0  0  0  0
   11.1938    4.9216    2.0583 H   0  0  0  0  0
   10.2601    2.9300    2.1643 H   0  0  0  0  0
    8.6099    2.2713    0.9615 H   0  0  0  0  0
   11.0729    3.1284   -1.8424 H   0  0  0  0  0
   11.1573    1.8489   -3.9181 H   0  0  0  0  0
    7.8196   -0.5266   -2.5966 H   0  0  0  0  0
    7.7241    0.7469   -0.5281 H   0  0  0  0  0
    8.7782   -1.1932   -6.0796 H   0  0  0  0  0
    7.6213   -0.3160   -5.0693 H   0  0  0  0  0
    8.4894   -1.7681   -4.4324 H   0  0  0  0  0
   13.2725    1.5973    0.2578 H   0  0  0  0  0
   10.3096    5.6266   -1.5141 H   0  0  0  0  0
   15.1020    5.9075   -0.2546 H   0  0  0  0  0
   13.4833    4.9826    1.3514 H   0  0  0  0  0
   14.8212    7.4010   -4.5572 H   0  0  0  0  0
   14.0910    5.7917   -4.3931 H   0  0  0  0  0
   12.3896    7.5484   -5.0488 H   0  0  0  0  0
   12.7433    8.4480   -3.5599 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  1 41  1  0  0  0
  2  3  1  0  0  0
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  5  6  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
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  7  8  1  0  0  0
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  8  9  1  0  0  0
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  8 53  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
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 12 13  1  0  0  0
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 18 19  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL113611

>  <PubChem CID>
10673644

>  <Formula>
C30H40N2O6

>  <Molecular Weight>
524.658000

>  <IUPAC Name>
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCCO4

>  <Isomeric SMILES>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCCO4

>  <InChI Std. ID>
InChI=1S/C30H40N2O6/c1-4-6-14-31(15-7-5-2)27(33)20-32-19-24(22-10-13-25-26(18-22)38-17-16-37-25)28(30(34)35)29(32)21-8-11-23(36-3)12-9-21/h8-13,18,24,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/t24-,28-,29+/m1/s1

>  <InChI Key>
DFPCVVZATIUBJZ-USOMCTOXSA-N

