
 CHEMBL112832

 75 78  0  0  0  0  0  0  0  0999 V2000
    4.5166    2.3227   -4.5343 C   0  0  0  0  0
    5.7065    3.1957   -4.1676 C   0  0  0  0  0
    5.3879    4.1109   -2.9858 C   0  0  0  0  0
    6.5956    4.9704   -2.6075 C   0  0  0  0  0
    6.3298    5.8410   -1.4565 N   0  0  0  0  0
    5.6655    7.1218   -1.7094 C   0  0  0  0  0
    4.1825    7.1085   -1.3241 C   0  0  0  0  0
    3.5321    8.4683   -1.5807 C   0  0  0  0  0
    2.0616    8.4670   -1.1935 C   0  0  0  0  0
    6.6550    5.5261   -0.1398 C   0  0  0  0  0
    6.4641    6.3215    0.7876 O   0  0  0  0  0
    7.2552    4.1473    0.1685 C   0  0  0  0  0
    8.7188    4.1291   -0.0180 N   0  0  0  0  0
    9.4125    5.1011    0.8499 C   0  0  0  0  0
   10.8509    4.5628    0.9835 C   0  0  0  0  0
   10.5393    3.0628    1.1338 C   0  0  0  0  0
    9.3003    2.7892    0.2561 C   0  0  0  0  0
    9.4670    2.0120   -1.0437 C   0  0  0  0  0
   10.5826    2.1359   -1.8802 C   0  0  0  0  0
   10.6784    1.4070   -3.0696 C   0  0  0  0  0
    9.6566    0.5454   -3.4618 C   0  0  0  0  0
    8.5452    0.3960   -2.6370 C   0  0  0  0  0
    8.4511    1.1260   -1.4447 C   0  0  0  0  0
    9.8719   -0.1008   -4.6474 O   0  0  0  0  0
    8.7379   -0.7173   -5.2438 C   0  0  0  0  0
   11.5746    1.9742    1.1075 C   0  0  0  0  0
   11.3291    0.7767    1.1412 O   0  0  0  0  0
   12.8493    2.3821    1.1708 O   0  0  0  0  0
   11.8168    5.0360   -0.0980 C   0  0  0  0  0
   13.1932    5.1047    0.2178 C   0  0  0  0  0
   14.1251    5.5125   -0.7539 C   0  0  0  0  0
   13.6534    5.8791   -2.0061 C   0  0  0  0  0
   12.3100    5.8731   -2.3606 C   0  0  0  0  0
   11.4030    5.4450   -1.3794 C   0  0  0  0  0
   14.6890    6.2378   -2.8146 O   0  0  0  0  0
   15.8263    6.0985   -2.0842 C   0  0  0  0  0
   15.5356    5.6595   -0.8125 C   0  0  0  0  0
    4.7619    1.6879   -5.3912 H   0  0  0  0  0
    3.6485    2.9339   -4.8017 H   0  0  0  0  0
    4.2357    1.6729   -3.6995 H   0  0  0  0  0
    5.9901    3.7996   -5.0379 H   0  0  0  0  0
    6.5614    2.5544   -3.9259 H   0  0  0  0  0
    5.0701    3.5113   -2.1250 H   0  0  0  0  0
    4.5418    4.7545   -3.2508 H   0  0  0  0  0
    6.8946    5.6022   -3.4528 H   0  0  0  0  0
    7.4533    4.3275   -2.3950 H   0  0  0  0  0
    5.7823    7.3864   -2.7665 H   0  0  0  0  0
    6.1851    7.8945   -1.1295 H   0  0  0  0  0
    4.0690    6.8441   -0.2661 H   0  0  0  0  0
    3.6528    6.3373   -1.8939 H   0  0  0  0  0
    3.6244    8.7309   -2.6408 H   0  0  0  0  0
    4.0529    9.2440   -1.0070 H   0  0  0  0  0
    1.5039    7.7234   -1.7719 H   0  0  0  0  0
    1.6181    9.4492   -1.3862 H   0  0  0  0  0
    1.9358    8.2407   -0.1300 H   0  0  0  0  0
    6.7669    3.3966   -0.4599 H   0  0  0  0  0
    6.9869    3.8942    1.2032 H   0  0  0  0  0
    8.9511    5.1212    1.8473 H   0  0  0  0  0
    9.3724    6.1177    0.4437 H   0  0  0  0  0
   11.2513    4.9397    1.9357 H   0  0  0  0  0
   10.1784    2.9914    2.1775 H   0  0  0  0  0
    8.6205    2.2046    0.8942 H   0  0  0  0  0
   11.4106    2.7868   -1.6266 H   0  0  0  0  0
   11.5590    1.5208   -3.6971 H   0  0  0  0  0
    7.7397   -0.2858   -2.8846 H   0  0  0  0  0
    7.5720    0.9847   -0.8196 H   0  0  0  0  0
    9.0351   -1.0724   -6.2347 H   0  0  0  0  0
    7.9209    0.0009   -5.3778 H   0  0  0  0  0
    8.4101   -1.5851   -4.6635 H   0  0  0  0  0
   13.3629    1.5459    1.1366 H   0  0  0  0  0
   13.5480    4.8250    1.2067 H   0  0  0  0  0
   11.9857    6.1738   -3.3488 H   0  0  0  0  0
   10.3496    5.4212   -1.6562 H   0  0  0  0  0
   16.7443    6.3440   -2.6001 H   0  0  0  0  0
   16.2508    5.4635   -0.0268 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
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  7  8  1  0  0  0
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  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 12 57  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 29  1  0  0  0
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 16 26  1  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
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 23 66  1  0  0  0
 24 25  1  0  0  0
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 26 28  1  0  0  0
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 28 70  1  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 71  1  0  0  0
 31 32  2  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 72  1  0  0  0
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 36 37  2  0  0  0
 36 74  1  0  0  0
 37 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL112832

>  <PubChem CID>
10391487

>  <Formula>
C30H38N2O5

>  <Molecular Weight>
506.643000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OC=C4

>  <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)OC=C4

>  <InChI Std. ID>
InChI=1S/C30H38N2O5/c1-4-6-15-31(16-7-5-2)27(33)20-32-19-25(22-10-13-26-23(18-22)14-17-37-26)28(30(34)35)29(32)21-8-11-24(36-3)12-9-21/h8-14,17-18,25,28-29H,4-7,15-16,19-20H2,1-3H3,(H,34,35)/t25-,28-,29+/m1/s1

>  <InChI Key>
CSDXUYVBDBLUJV-ZJGIAAPESA-N

