
 CHEMBL321831

 78 81  0  0  0  0  0  0  0  0999 V2000
    4.2220    2.6042   -4.0837 C   0  0  0  0  0
    5.5192    3.3480   -3.8085 C   0  0  0  0  0
    5.3500    4.3798   -2.6931 C   0  0  0  0  0
    6.6577    5.1308   -2.4347 C   0  0  0  0  0
    6.5674    6.0543   -1.3010 N   0  0  0  0  0
    6.2197    7.4479   -1.5796 C   0  0  0  0  0
    4.7258    7.7464   -1.4530 C   0  0  0  0  0
    4.4462    9.2224   -1.7417 C   0  0  0  0  0
    2.9667    9.5496   -1.6279 C   0  0  0  0  0
    6.7491    5.6815    0.0305 C   0  0  0  0  0
    6.5387    6.4663    0.9617 O   0  0  0  0  0
    7.2934    4.2745    0.3379 C   0  0  0  0  0
    8.7420    4.2044    0.0632 N   0  0  0  0  0
    9.5157    5.1929    0.8372 C   0  0  0  0  0
   10.9476    4.6373    0.8470 C   0  0  0  0  0
   10.6404    3.1473    1.0581 C   0  0  0  0  0
    9.3233    2.8611    0.3104 C   0  0  0  0  0
    9.4477    2.1375   -1.0428 C   0  0  0  0  0
    9.4459    0.6127   -0.9053 C   0  0  0  0  0
    9.6794   -0.0837   -2.2443 C   0  0  0  0  0
   11.1057    0.0129   -2.7615 C   0  0  0  0  0
   11.1792   -1.1919   -3.6657 C   0  0  0  0  0
   10.3624   -2.2145   -2.9036 C   0  0  0  0  0
    9.4141   -1.4909   -2.1052 O   0  0  0  0  0
   11.7579    2.1478    0.9435 C   0  0  0  0  0
   12.0333    1.3144    1.7960 O   0  0  0  0  0
   12.4543    2.1743   -0.1988 O   0  0  0  0  0
   11.7914    5.0472   -0.3540 C   0  0  0  0  0
   13.1706    5.2679   -0.1640 C   0  0  0  0  0
   13.9351    5.6539   -1.2469 C   0  0  0  0  0
   13.3907    5.8277   -2.4950 C   0  0  0  0  0
   12.0508    5.6260   -2.7302 C   0  0  0  0  0
   11.2528    5.2365   -1.6500 C   0  0  0  0  0
   14.3110    6.2118   -3.4189 O   0  0  0  0  0
   15.4998    6.2692   -2.6046 C   0  0  0  0  0
   15.2732    5.9072   -1.2259 O   0  0  0  0  0
    4.3664    1.8756   -4.8878 H   0  0  0  0  0
    3.4304    3.2954   -4.3903 H   0  0  0  0  0
    3.8824    2.0649   -3.1938 H   0  0  0  0  0
    5.8495    3.8457   -4.7277 H   0  0  0  0  0
    6.2961    2.6252   -3.5330 H   0  0  0  0  0
    5.0104    3.8813   -1.7777 H   0  0  0  0  0
    4.5630    5.0882   -2.9723 H   0  0  0  0  0
    6.9544    5.6943   -3.3268 H   0  0  0  0  0
    7.4611    4.4144   -2.2516 H   0  0  0  0  0
    6.5821    7.7095   -2.5802 H   0  0  0  0  0
    6.7728    8.0838   -0.8767 H   0  0  0  0  0
    4.3743    7.4916   -0.4461 H   0  0  0  0  0
    4.1566    7.1257   -2.1522 H   0  0  0  0  0
    4.7916    9.4738   -2.7516 H   0  0  0  0  0
    5.0081    9.8519   -1.0418 H   0  0  0  0  0
    2.3776    8.9550   -2.3331 H   0  0  0  0  0
    2.7960   10.6077   -1.8506 H   0  0  0  0  0
    2.5979    9.3515   -0.6166 H   0  0  0  0  0
    6.7463    3.5336   -0.2523 H   0  0  0  0  0
    7.0805    4.0528    1.3916 H   0  0  0  0  0
    9.1459    5.2471    1.8704 H   0  0  0  0  0
    9.4564    6.1958    0.4007 H   0  0  0  0  0
   11.4517    5.0306    1.7413 H   0  0  0  0  0
   10.3710    3.0857    2.1282 H   0  0  0  0  0
    8.6711    2.2778    0.9747 H   0  0  0  0  0
   10.3359    2.4772   -1.5839 H   0  0  0  0  0
    8.5927    2.3957   -1.6813 H   0  0  0  0  0
    8.4775    0.2901   -0.5011 H   0  0  0  0  0
   10.1899    0.2704   -0.1786 H   0  0  0  0  0
    8.9763    0.2972   -2.9958 H   0  0  0  0  0
   11.8281   -0.1007   -1.9444 H   0  0  0  0  0
   11.3144    0.9533   -3.2787 H   0  0  0  0  0
   10.6975   -0.9674   -4.6247 H   0  0  0  0  0
   12.1992   -1.5286   -3.8688 H   0  0  0  0  0
    9.8329   -2.9035   -3.5681 H   0  0  0  0  0
   10.9906   -2.7992   -2.2239 H   0  0  0  0  0
   13.1450    1.4890   -0.0825 H   0  0  0  0  0
   13.6374    5.1424    0.8073 H   0  0  0  0  0
   11.6282    5.7688   -3.7175 H   0  0  0  0  0
   10.1918    5.0842   -1.8371 H   0  0  0  0  0
   16.2458    5.5864   -3.0274 H   0  0  0  0  0
   15.8985    7.2898   -2.6392 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 12 56  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 18 63  1  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 19 65  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 21 22  1  0  0  0
 21 67  1  0  0  0
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 22 23  1  0  0  0
 22 69  1  0  0  0
 22 70  1  0  0  0
 23 24  1  0  0  0
 23 71  1  0  0  0
 23 72  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 73  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 74  1  0  0  0
 30 36  1  0  0  0
 30 31  2  0  0  0
 31 34  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 75  1  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 77  1  0  0  0
 35 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL321831

>  <PubChem CID>
11799636

>  <Formula>
C28H42N2O6

>  <Molecular Weight>
502.652000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN(CCCC)C(=O)CN1CC(C(C1CCC2CCCO2)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC2CCCO2)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C28H42N2O6/c1-3-5-13-29(14-6-4-2)26(31)18-30-17-22(20-9-12-24-25(16-20)36-19-35-24)27(28(32)33)23(30)11-10-21-8-7-15-34-21/h9,12,16,21-23,27H,3-8,10-11,13-15,17-19H2,1-2H3,(H,32,33)/t21?,22-,23+,27-/m1/s1

>  <InChI Key>
ABQDXGJXZPQJDX-FTLVJZLWSA-N

