
 CHEMBL2113220

 60 61  0  0  0  0  0  0  0  0999 V2000
   -0.9334   -0.8296   -0.3599 C   0  0  0  0  0
   -1.4236    0.4420    0.3117 C   0  0  0  0  0
   -0.1988    1.3172    0.3124 C   0  0  0  0  0
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    0.9124    0.5103    0.0666 N   0  0  0  0  0
    0.5538   -0.8981   -0.0024 C   0  0  0  0  0
    1.3039   -1.7435   -1.0423 C   0  0  0  0  0
    2.6506   -2.2841   -0.5537 C   0  0  0  0  0
    3.3115   -3.2513   -1.5472 C   0  0  0  0  0
    3.7493   -2.5726   -2.8501 C   0  0  0  0  0
    4.4059   -3.5611   -3.8202 C   0  0  0  0  0
    4.7582   -2.8909   -5.1260 C   0  0  0  0  0
    6.0038   -2.2718   -5.2939 C   0  0  0  0  0
    6.3189   -1.6319   -6.4936 C   0  0  0  0  0
    5.3913   -1.6010   -7.5333 C   0  0  0  0  0
    4.1474   -2.2088   -7.3743 C   0  0  0  0  0
    3.8305   -2.8494   -6.1755 C   0  0  0  0  0
    4.4500   -3.8285   -0.9072 O   0  0  0  0  0
    2.2590    1.0068    0.3043 C   0  0  0  0  0
    2.9618    1.4077   -0.9919 C   0  0  0  0  0
    4.3601    1.9593   -0.7113 C   0  0  0  0  0
    5.0864    2.3328   -2.0046 C   0  0  0  0  0
    6.4668    2.9225   -1.7132 C   0  0  0  0  0
    7.1968    3.2945   -2.9973 C   0  0  0  0  0
    8.5380    3.8915   -2.6843 C   0  0  0  0  0
    8.7744    5.0703   -2.4784 O   0  0  0  0  0
    9.5136    2.9676   -2.5996 O   0  0  0  0  0
   -1.4851   -1.7156   -0.0305 H   0  0  0  0  0
   -1.0687   -0.7361   -1.4456 H   0  0  0  0  0
   -1.7280    0.2587    1.3466 H   0  0  0  0  0
   -2.2389    0.9074   -0.2473 H   0  0  0  0  0
    0.6686   -1.3179    1.0049 H   0  0  0  0  0
    1.4310   -1.1627   -1.9620 H   0  0  0  0  0
    0.6813   -2.6102   -1.3009 H   0  0  0  0  0
    2.5073   -2.8073    0.4008 H   0  0  0  0  0
    3.3509   -1.4722   -0.3396 H   0  0  0  0  0
    2.6213   -4.0726   -1.7707 H   0  0  0  0  0
    4.4625   -1.7690   -2.6241 H   0  0  0  0  0
    2.8866   -2.1078   -3.3402 H   0  0  0  0  0
    3.7316   -4.4046   -4.0155 H   0  0  0  0  0
    5.3128   -3.9930   -3.3794 H   0  0  0  0  0
    6.7373   -2.2869   -4.4911 H   0  0  0  0  0
    7.2891   -1.1582   -6.6175 H   0  0  0  0  0
    5.6377   -1.1036   -8.4676 H   0  0  0  0  0
    3.4233   -2.1841   -8.1845 H   0  0  0  0  0
    2.8548   -3.3170   -6.0654 H   0  0  0  0  0
    5.0760   -3.1128   -0.7009 H   0  0  0  0  0
    2.8210    0.2522    0.8623 H   0  0  0  0  0
    2.1952    1.8863    0.9565 H   0  0  0  0  0
    2.3636    2.1640   -1.5152 H   0  0  0  0  0
    3.0355    0.5488   -1.6671 H   0  0  0  0  0
    4.9477    1.2111   -0.1654 H   0  0  0  0  0
    4.2812    2.8425   -0.0657 H   0  0  0  0  0
    4.4879    3.0600   -2.5667 H   0  0  0  0  0
    5.1920    1.4423   -2.6364 H   0  0  0  0  0
    7.0657    2.2012   -1.1432 H   0  0  0  0  0
    6.3630    3.8116   -1.0784 H   0  0  0  0  0
    6.6275    4.0286   -3.5786 H   0  0  0  0  0
    7.3351    2.4212   -3.6451 H   0  0  0  0  0
   10.3125    3.4888   -2.3730 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  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 19 20  1  0  0  0
 19 48  1  0  0  0
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 20 21  1  0  0  0
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 21 53  1  0  0  0
 22 23  1  0  0  0
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 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113220

>  <PubChem CID>
71458060

>  <Formula>
C22H33NO4

>  <Molecular Weight>
375.509000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CCC2=CC=CC=C2)O)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CC[C@H](CCC2=CC=CC=C2)O)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H33NO4/c24-20(14-11-18-8-4-3-5-9-18)15-12-19-13-16-21(25)23(19)17-7-2-1-6-10-22(26)27/h3-5,8-9,19-20,24H,1-2,6-7,10-17H2,(H,26,27)/t19-,20-/m0/s1

>  <InChI Key>
ZGLFHZRPCUXQIP-PMACEKPBSA-N

