
 CHEMBL122832

 69 73  0  0  0  0  0  0  0  0999 V2000
    1.1127    5.0548    5.9679 C   0  0  0  0  0
    2.4464    5.4931    5.7324 O   0  0  0  0  0
    2.8016    5.6853    4.4259 C   0  0  0  0  0
    3.9584    6.4424    4.2305 C   0  0  0  0  0
    4.4149    6.7366    2.9408 C   0  0  0  0  0
    3.7268    6.2612    1.8180 C   0  0  0  0  0
    2.5777    5.4778    2.0264 C   0  0  0  0  0
    2.1203    5.1890    3.3172 C   0  0  0  0  0
    4.1158    6.6315    0.3990 C   0  0  0  0  0
    3.3344    7.8238   -0.1586 C   0  0  0  0  0
    4.1475    8.2394   -1.3871 C   0  0  0  0  0
    5.5849    7.7940   -1.0546 C   0  0  0  0  0
    5.5463    6.9607    0.1692 N   0  0  0  0  0
    6.3639    5.7230    0.0553 C   0  0  0  0  0
    7.8071    5.9840   -0.4107 C   0  0  0  0  0
    8.2846    5.3125   -1.3227 O   0  0  0  0  0
    8.4035    7.0365    0.2536 N   0  0  0  0  0
    9.7083    7.5625    0.0620 C   0  0  0  0  0
   10.8392    6.8122   -0.3194 C   0  0  0  0  0
   12.0741    7.4611   -0.4742 C   0  0  0  0  0
   12.1991    8.8293   -0.2355 C   0  0  0  0  0
   11.0934    9.5712    0.1679 C   0  0  0  0  0
    9.8501    8.9490    0.3097 C   0  0  0  0  0
    8.7055    9.6097    0.6998 O   0  0  0  0  0
    8.6807   11.0127    0.4583 C   0  0  0  0  0
   10.7268    5.4481   -0.3904 O   0  0  0  0  0
   11.6745    4.7684   -1.2056 C   0  0  0  0  0
    3.5513    7.6566   -2.6642 C   0  0  0  0  0
    2.5580    8.3992   -3.3322 C   0  0  0  0  0
    2.0053    7.8777   -4.4835 C   0  0  0  0  0
    2.3943    6.6611   -4.9864 C   0  0  0  0  0
    3.3518    5.8958   -4.3621 C   0  0  0  0  0
    3.9268    6.3967   -3.1883 C   0  0  0  0  0
    1.7319    6.3332   -6.1269 O   0  0  0  0  0
    0.8791    7.4858   -6.2845 C   0  0  0  0  0
    1.0442    8.4697   -5.2418 O   0  0  0  0  0
    3.2312    8.9775    0.8121 C   0  0  0  0  0
    4.0618    9.8434    1.0266 O   0  0  0  0  0
    2.0458    9.0007    1.4557 O   0  0  0  0  0
    0.9345    5.0901    7.0471 H   0  0  0  0  0
    0.9752    4.0186    5.6422 H   0  0  0  0  0
    0.3844    5.7188    5.4894 H   0  0  0  0  0
    4.4999    6.8264    5.0916 H   0  0  0  0  0
    5.2999    7.3593    2.8238 H   0  0  0  0  0
    2.0131    5.0966    1.1770 H   0  0  0  0  0
    1.2298    4.5780    3.4206 H   0  0  0  0  0
    3.8648    5.7655   -0.2328 H   0  0  0  0  0
    2.3112    7.5337   -0.4315 H   0  0  0  0  0
    4.1577    9.3310   -1.5131 H   0  0  0  0  0
    6.0837    7.3173   -1.9044 H   0  0  0  0  0
    6.1787    8.6851   -0.8148 H   0  0  0  0  0
    5.9146    5.0241   -0.6607 H   0  0  0  0  0
    6.4220    5.2203    1.0275 H   0  0  0  0  0
    7.7470    7.6818    0.6895 H   0  0  0  0  0
   12.9723    6.9125   -0.7388 H   0  0  0  0  0
   13.1696    9.3098   -0.3369 H   0  0  0  0  0
   11.2339   10.6253    0.3807 H   0  0  0  0  0
    8.9568   11.2465   -0.5760 H   0  0  0  0  0
    9.3250   11.5425    1.1672 H   0  0  0  0  0
    7.6556   11.3609    0.6161 H   0  0  0  0  0
   12.6303    4.6713   -0.6802 H   0  0  0  0  0
   11.8099    5.2594   -2.1760 H   0  0  0  0  0
   11.2973    3.7589   -1.3929 H   0  0  0  0  0
    2.2252    9.3646   -2.9635 H   0  0  0  0  0
    3.6519    4.9360   -4.7677 H   0  0  0  0  0
    4.6774    5.7831   -2.6955 H   0  0  0  0  0
    1.1001    7.9569   -7.2492 H   0  0  0  0  0
   -0.1644    7.1506   -6.2876 H   0  0  0  0  0
    2.1303    9.7444    2.0890 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
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 14 53  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 58  1  0  0  0
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 25 60  1  0  0  0
 26 27  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 64  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 65  1  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL122832

>  <PubChem CID>
10816152

>  <Formula>
C29H30N2O8

>  <Molecular Weight>
534.565000

>  <IUPAC Name>
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-dimethoxyanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2C(C(CN2CC(=O)NC3=C(C=CC=C3OC)OC)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)[C@H]2[C@@H]([C@H](CN2CC(=O)NC3=C(C=CC=C3OC)OC)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H30N2O8/c1-35-19-10-7-17(8-11-19)28-26(29(33)34)20(18-9-12-21-24(13-18)39-16-38-21)14-31(28)15-25(32)30-27-22(36-2)5-4-6-23(27)37-3/h4-13,20,26,28H,14-16H2,1-3H3,(H,30,32)(H,33,34)/t20-,26-,28+/m1/s1

>  <InChI Key>
BKGYGEADRLJUHK-LVPRMVSMSA-N

