
 CHEMBL203076

 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.9021   -0.6650    0.0607 C   0  0  0  0  0
   -1.3582    0.5791    0.8046 C   0  0  0  0  0
   -0.0811    1.3567    0.9784 C   0  0  0  0  0
   -0.0142    2.5222    1.3338 O   0  0  0  0  0
    0.9895    0.4937    0.7420 N   0  0  0  0  0
    0.5444   -0.8720    0.5184 C   0  0  0  0  0
    1.3161   -1.6821   -0.5365 C   0  0  0  0  0
    2.6259   -2.2877   -0.0274 C   0  0  0  0  0
    3.2160   -3.3600   -0.9574 C   0  0  0  0  0
    3.6419   -2.8010   -2.3274 C   0  0  0  0  0
    4.1133   -3.8755   -3.2823 C   0  0  0  0  0
    3.1935   -4.5808   -4.0734 C   0  0  0  0  0
    3.6442   -5.5718   -4.9435 C   0  0  0  0  0
    4.9956   -5.8789   -5.0385 C   0  0  0  0  0
    5.9149   -5.1884   -4.2522 C   0  0  0  0  0
    5.4767   -4.1922   -3.3777 C   0  0  0  0  0
    2.7793   -6.2746   -5.7300 O   0  0  0  0  0
    4.3422   -3.9211   -0.2735 O   0  0  0  0  0
    2.3365    0.8609    1.1490 C   0  0  0  0  0
    3.1412    1.4371   -0.0146 C   0  0  0  0  0
    4.5632    1.7920    0.4213 C   0  0  0  0  0
    5.3684    2.3966   -0.7301 C   0  0  0  0  0
    6.7882    2.7509   -0.2873 C   0  0  0  0  0
    7.5878    3.3736   -1.4247 C   0  0  0  0  0
    8.9778    3.7089   -0.9675 C   0  0  0  0  0
    9.3335    4.7498   -0.4413 O   0  0  0  0  0
    9.8450    2.6965   -1.1529 O   0  0  0  0  0
   -1.5361   -1.5324    0.2694 H   0  0  0  0  0
   -0.9449   -0.4722   -1.0194 H   0  0  0  0  0
   -1.7590    0.3324    1.7923 H   0  0  0  0  0
   -2.0908    1.1500    0.2292 H   0  0  0  0  0
    0.5497   -1.3844    1.4888 H   0  0  0  0  0
    1.5079   -1.0542   -1.4140 H   0  0  0  0  0
    0.6753   -2.5091   -0.8698 H   0  0  0  0  0
    2.4633   -2.7384    0.9604 H   0  0  0  0  0
    3.3809   -1.5103    0.1233 H   0  0  0  0  0
    2.4882   -4.1695   -1.0860 H   0  0  0  0  0
    4.4458   -2.0645   -2.1996 H   0  0  0  0  0
    2.8114   -2.2684   -2.8047 H   0  0  0  0  0
    2.1349   -4.3500   -4.0048 H   0  0  0  0  0
    5.3310   -6.6559   -5.7192 H   0  0  0  0  0
    6.9726   -5.4294   -4.3170 H   0  0  0  0  0
    6.2082   -3.6697   -2.7661 H   0  0  0  0  0
    1.8764   -5.9696   -5.5477 H   0  0  0  0  0
    5.0597   -3.2657   -0.2775 H   0  0  0  0  0
    2.8242   -0.0089    1.5981 H   0  0  0  0  0
    2.2668    1.6168    1.9409 H   0  0  0  0  0
    2.6368    2.3319   -0.4005 H   0  0  0  0  0
    3.1773    0.7199   -0.8425 H   0  0  0  0  0
    5.0687    0.8909    0.7896 H   0  0  0  0  0
    4.5246    2.5045    1.2543 H   0  0  0  0  0
    4.8627    3.2975   -1.0983 H   0  0  0  0  0
    5.4101    1.6849   -1.5637 H   0  0  0  0  0
    7.2992    1.8495    0.0738 H   0  0  0  0  0
    6.7504    3.4478    0.5595 H   0  0  0  0  0
    7.1163    4.2973   -1.7809 H   0  0  0  0  0
    7.6466    2.6998   -2.2871 H   0  0  0  0  0
   10.6912    3.0428   -0.7977 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 42  1  0  0  0
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 19 20  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL203076

>  <PubChem CID>
44409902

>  <Formula>
C21H31NO5

>  <Molecular Weight>
377.481000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC(=CC=C2)O)O)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CC[C@H](CC2=CC(=CC=C2)O)O)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H31NO5/c23-18-7-5-6-16(14-18)15-19(24)11-9-17-10-12-20(25)22(17)13-4-2-1-3-8-21(26)27/h5-7,14,17,19,23-24H,1-4,8-13,15H2,(H,26,27)/t17-,19+/m0/s1

>  <InChI Key>
IIZAOGXLJXSPNY-PKOBYXMFSA-N

