
 CHEMBL205819

 64 65  0  0  0  0  0  0  0  0999 V2000
   12.6039   -1.7648   -3.2724 C   0  0  0  0  0
   11.2553   -2.0480   -3.6170 O   0  0  0  0  0
   11.0832   -3.4177   -3.9672 C   0  0  0  0  0
    9.6365   -3.6503   -4.3134 C   0  0  0  0  0
    9.1987   -3.5746   -5.6410 C   0  0  0  0  0
    7.8581   -3.7971   -5.9567 C   0  0  0  0  0
    6.9396   -4.0898   -4.9486 C   0  0  0  0  0
    7.3511   -4.1488   -3.6122 C   0  0  0  0  0
    8.7007   -3.9200   -3.3042 C   0  0  0  0  0
    6.3653   -4.4391   -2.5090 C   0  0  0  0  0
    5.8405   -3.1792   -1.7987 C   0  0  0  0  0
    4.7754   -2.4364   -2.6195 C   0  0  0  0  0
    4.2856   -1.1617   -1.9165 C   0  0  0  0  0
    3.1808   -0.4419   -2.7005 C   0  0  0  0  0
    1.9213   -1.2912   -2.8642 C   0  0  0  0  0
    0.8142   -0.2705   -3.0777 C   0  0  0  0  0
    1.3132    0.9412   -2.3364 C   0  0  0  0  0
    0.6529    1.9419   -2.1073 O   0  0  0  0  0
    2.6650    0.7485   -2.0444 N   0  0  0  0  0
    3.5020    1.8753   -1.6551 C   0  0  0  0  0
    3.9126    2.7308   -2.8549 C   0  0  0  0  0
    4.7114    3.9613   -2.4236 C   0  0  0  0  0
    5.0186    4.8645   -3.6199 C   0  0  0  0  0
    5.8158    6.0995   -3.2015 C   0  0  0  0  0
    6.0700    7.0201   -4.3888 C   0  0  0  0  0
    6.8596    8.2235   -3.9636 C   0  0  0  0  0
    6.4065    9.2663   -3.5231 O   0  0  0  0  0
    8.1887    8.0407   -4.0734 O   0  0  0  0  0
    5.2683   -3.5706   -0.5454 O   0  0  0  0  0
   12.9117   -2.3594   -2.4068 H   0  0  0  0  0
   12.6784   -0.7056   -3.0125 H   0  0  0  0  0
   13.2662   -1.9637   -4.1206 H   0  0  0  0  0
   11.3740   -4.0615   -3.1279 H   0  0  0  0  0
   11.7229   -3.6705   -4.8217 H   0  0  0  0  0
    9.9017   -3.3385   -6.4367 H   0  0  0  0  0
    7.5296   -3.7395   -6.9912 H   0  0  0  0  0
    5.8996   -4.2629   -5.2148 H   0  0  0  0  0
    9.0301   -3.9513   -2.2667 H   0  0  0  0  0
    6.8483   -5.0985   -1.7746 H   0  0  0  0  0
    5.5265   -5.0326   -2.8964 H   0  0  0  0  0
    6.6699   -2.5010   -1.5673 H   0  0  0  0  0
    3.9251   -3.1090   -2.7814 H   0  0  0  0  0
    5.1742   -2.1646   -3.6028 H   0  0  0  0  0
    5.1420   -0.4900   -1.7839 H   0  0  0  0  0
    3.9204   -1.3990   -0.9096 H   0  0  0  0  0
    3.5512   -0.1395   -3.6884 H   0  0  0  0  0
    1.7141   -1.8618   -1.9496 H   0  0  0  0  0
    1.9909   -2.0002   -3.6946 H   0  0  0  0  0
    0.7050   -0.0154   -4.1363 H   0  0  0  0  0
   -0.1394   -0.6145   -2.6702 H   0  0  0  0  0
    4.3774    1.5034   -1.1143 H   0  0  0  0  0
    2.9251    2.4907   -0.9537 H   0  0  0  0  0
    3.0174    3.0499   -3.4030 H   0  0  0  0  0
    4.5092    2.1309   -3.5527 H   0  0  0  0  0
    5.6463    3.6440   -1.9464 H   0  0  0  0  0
    4.1418    4.5279   -1.6769 H   0  0  0  0  0
    4.0786    5.1785   -4.0901 H   0  0  0  0  0
    5.5831    4.3002   -4.3723 H   0  0  0  0  0
    6.7712    5.7913   -2.7587 H   0  0  0  0  0
    5.2724    6.6477   -2.4218 H   0  0  0  0  0
    5.1282    7.3716   -4.8257 H   0  0  0  0  0
    6.6103    6.5004   -5.1885 H   0  0  0  0  0
    8.5706    8.8820   -3.7463 H   0  0  0  0  0
    4.5386   -4.1879   -0.7254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 29  1  0  0  0
 11 12  1  0  0  0
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 14 19  1  0  0  0
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 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
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 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
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 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 63  1  0  0  0
 29 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205819

>  <PubChem CID>
44409742

>  <Formula>
C23H35NO5

>  <Molecular Weight>
405.535000

>  <IUPAC Name>
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COCC1=CC=CC(=C1)CC(CCC2CCC(=O)N2CCCCCCC(=O)O)O

>  <Isomeric SMILES>
COCC1=CC=CC(=C1)C[C@@H](CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H35NO5/c1-29-17-19-8-6-7-18(15-19)16-21(25)12-10-20-11-13-22(26)24(20)14-5-3-2-4-9-23(27)28/h6-8,15,20-21,25H,2-5,9-14,16-17H2,1H3,(H,27,28)/t20-,21+/m0/s1

>  <InChI Key>
QRTTXLQPQIUZPS-LEWJYISDSA-N

