
 CHEMBL322799

 77 80  0  0  0  0  0  0  0  0999 V2000
    4.1526    2.8134   -4.4416 C   0  0  0  0  0
    5.4338    3.5543   -4.0924 C   0  0  0  0  0
    5.2450    4.4623   -2.8767 C   0  0  0  0  0
    6.5322    5.2202   -2.5470 C   0  0  0  0  0
    6.4058    6.0583   -1.3509 N   0  0  0  0  0
    5.9734    7.4444   -1.5324 C   0  0  0  0  0
    4.4771    7.6574   -1.2995 C   0  0  0  0  0
    4.1063    9.1283   -1.4954 C   0  0  0  0  0
    2.6244    9.3720   -1.2629 C   0  0  0  0  0
    6.6313    5.6125   -0.0489 C   0  0  0  0  0
    6.4134    6.3306    0.9334 O   0  0  0  0  0
    7.2251    4.2086    0.1626 C   0  0  0  0  0
    8.6814    4.2197   -0.0760 N   0  0  0  0  0
    9.4013    5.1302    0.8320 C   0  0  0  0  0
   10.8566    4.6401    0.8009 C   0  0  0  0  0
   10.6260    3.1211    0.7903 C   0  0  0  0  0
    9.3057    2.8782    0.0209 C   0  0  0  0  0
    9.4185    2.3157   -1.4080 C   0  0  0  0  0
    9.6393    0.7988   -1.4679 C   0  0  0  0  0
   10.0913    0.3953   -2.7888 N   0  0  0  0  0
    9.2490    0.2472   -3.8525 C   0  0  0  0  0
    8.0364    0.3956   -3.8506 O   0  0  0  0  0
   10.0532   -0.1449   -5.0565 C   0  0  0  0  0
   11.4950   -0.0052   -4.6070 C   0  0  0  0  0
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   12.3760    0.3739   -2.3924 O   0  0  0  0  0
   11.7782    2.2063    0.4637 C   0  0  0  0  0
   12.1103    1.2514    1.1506 O   0  0  0  0  0
   12.3260    2.4109   -0.7411 O   0  0  0  0  0
   11.7239    5.2186   -0.3075 C   0  0  0  0  0
   13.1138    5.3085   -0.0888 C   0  0  0  0  0
   13.9177    5.7585   -1.1150 C   0  0  0  0  0
   13.3987    6.1386   -2.3278 C   0  0  0  0  0
   12.0467    6.0975   -2.5779 C   0  0  0  0  0
   11.2074    5.6319   -1.5585 C   0  0  0  0  0
   14.3600    6.5310   -3.2055 O   0  0  0  0  0
   15.5480    6.3149   -2.4157 C   0  0  0  0  0
   15.2730    5.8640   -1.0738 O   0  0  0  0  0
    4.3089    2.1793   -5.3199 H   0  0  0  0  0
    3.3433    3.5145   -4.6695 H   0  0  0  0  0
    3.8309    2.1741   -3.6137 H   0  0  0  0  0
    5.7486    4.1516   -4.9564 H   0  0  0  0  0
    6.2285    2.8258   -3.8942 H   0  0  0  0  0
    4.9259    3.8652   -2.0146 H   0  0  0  0  0
    4.4374    5.1726   -3.0818 H   0  0  0  0  0
    6.8269    5.8553   -3.3904 H   0  0  0  0  0
    7.3503    4.5110   -2.4075 H   0  0  0  0  0
    6.2570    7.7763   -2.5377 H   0  0  0  0  0
    6.5390    8.0694   -0.8296 H   0  0  0  0  0
    4.2029    7.3382   -0.2873 H   0  0  0  0  0
    3.8952    7.0406   -1.9915 H   0  0  0  0  0
    4.3658    9.4434   -2.5131 H   0  0  0  0  0
    4.6853    9.7538   -0.8056 H   0  0  0  0  0
    2.0158    8.7793   -1.9530 H   0  0  0  0  0
    2.3861   10.4286   -1.4214 H   0  0  0  0  0
    2.3400    9.1096   -0.2391 H   0  0  0  0  0
    6.7210    3.4968   -0.4978 H   0  0  0  0  0
    6.9944    3.8928    1.1882 H   0  0  0  0  0
    9.0147    5.0338    1.8558 H   0  0  0  0  0
    9.3047    6.1782    0.5290 H   0  0  0  0  0
   11.3244    4.9300    1.7525 H   0  0  0  0  0
   10.3938    2.8768    1.8418 H   0  0  0  0  0
    8.6802    2.2039    0.6219 H   0  0  0  0  0
   10.1994    2.8455   -1.9665 H   0  0  0  0  0
    8.4903    2.5176   -1.9591 H   0  0  0  0  0
    8.6949    0.2879   -1.2514 H   0  0  0  0  0
   10.3719    0.4553   -0.7361 H   0  0  0  0  0
    9.8171   -1.1774   -5.3289 H   0  0  0  0  0
    9.8278    0.5185   -5.8959 H   0  0  0  0  0
   12.0671   -0.9167   -4.7983 H   0  0  0  0  0
   11.9809    0.8442   -5.0985 H   0  0  0  0  0
   12.8389    1.6024   -0.9848 H   0  0  0  0  0
   13.5619    4.9994    0.8501 H   0  0  0  0  0
   11.6463    6.4015   -3.5380 H   0  0  0  0  0
   10.1404    5.5790   -1.7639 H   0  0  0  0  0
   16.1691    5.5630   -2.9171 H   0  0  0  0  0
   16.1093    7.2544   -2.3624 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
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  4 46  1  0  0  0
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  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 13 17  1  0  0  0
 13 14  1  0  0  0
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 16 62  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
 18 64  1  0  0  0
 18 65  1  0  0  0
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 20 25  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
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 24 71  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 72  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 73  1  0  0  0
 32 38  1  0  0  0
 32 33  2  0  0  0
 33 36  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 74  1  0  0  0
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 36 37  1  0  0  0
 37 38  1  0  0  0
 37 76  1  0  0  0
 37 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL322799

>  <PubChem CID>
10626031

>  <Formula>
C28H39N3O7

>  <Molecular Weight>
529.634000

>  <IUPAC Name>
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCN(CCCC)C(=O)CN1CC(C(C1CCN2C(=O)CCC2=O)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCN2C(=O)CCC2=O)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C28H39N3O7/c1-3-5-12-29(13-6-4-2)26(34)17-30-16-20(19-7-8-22-23(15-19)38-18-37-22)27(28(35)36)21(30)11-14-31-24(32)9-10-25(31)33/h7-8,15,20-21,27H,3-6,9-14,16-18H2,1-2H3,(H,35,36)/t20-,21+,27-/m1/s1

>  <InChI Key>
BRSOPSHDSYSPIO-PBDKAQRYSA-N

