
 CHEMBL204058

 57 58  0  0  0  0  0  0  0  0999 V2000
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   -1.4972    0.3231    0.9393 C   0  0  0  0  0
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    4.2611   -3.4672   -3.4488 C   0  0  0  0  0
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    6.0822   -4.7256   -4.4553 C   0  0  0  0  0
    5.6099   -3.8501   -3.4751 C   0  0  0  0  0
    2.7893   -5.4831   -6.5831 Cl  0  0  0  0  0
    4.3187   -3.9213   -0.4608 O   0  0  0  0  0
    2.1906    0.8442    1.0590 C   0  0  0  0  0
    2.8931    1.4102   -0.1737 C   0  0  0  0  0
    4.3015    1.8997    0.1645 C   0  0  0  0  0
    4.9980    2.4825   -1.0665 C   0  0  0  0  0
    6.4005    2.9865   -0.7259 C   0  0  0  0  0
    7.0881    3.5830   -1.9476 C   0  0  0  0  0
    8.4598    4.0770   -1.5900 C   0  0  0  0  0
    8.7414    5.1861   -1.1692 O   0  0  0  0  0
    9.4079    3.1325   -1.7356 O   0  0  0  0  0
   -1.5753   -1.7753    0.3324 H   0  0  0  0  0
   -1.1065   -0.6364   -0.9404 H   0  0  0  0  0
   -1.8237    0.0203    1.9390 H   0  0  0  0  0
   -2.2972    0.8616    0.4253 H   0  0  0  0  0
    0.5485   -1.5240    1.4751 H   0  0  0  0  0
    1.4040   -1.0762   -1.4399 H   0  0  0  0  0
    0.6210   -2.5718   -0.9433 H   0  0  0  0  0
    2.4016   -2.9017    0.8184 H   0  0  0  0  0
    3.2848   -1.5519    0.1518 H   0  0  0  0  0
    2.5239   -4.0598   -1.4214 H   0  0  0  0  0
    4.5558   -1.8413   -2.0974 H   0  0  0  0  0
    2.9576   -1.9120   -2.8183 H   0  0  0  0  0
    2.3387   -3.7080   -4.4137 H   0  0  0  0  0
    5.5814   -5.9128   -6.1785 H   0  0  0  0  0
    7.1290   -5.0183   -4.4627 H   0  0  0  0  0
    6.3022   -3.4762   -2.7240 H   0  0  0  0  0
    4.9871   -3.2497   -0.2449 H   0  0  0  0  0
    2.7492    0.0216    1.5144 H   0  0  0  0  0
    2.1271    1.6305    1.8210 H   0  0  0  0  0
    2.3014    2.2389   -0.5826 H   0  0  0  0  0
    2.9495    0.6510   -0.9613 H   0  0  0  0  0
    4.8939    1.0667    0.5623 H   0  0  0  0  0
    4.2463    2.6627    0.9503 H   0  0  0  0  0
    4.3994    3.3083   -1.4703 H   0  0  0  0  0
    5.0625    1.7168   -1.8493 H   0  0  0  0  0
    7.0040    2.1618   -0.3271 H   0  0  0  0  0
    6.3411    3.7418    0.0677 H   0  0  0  0  0
    6.5183    4.4287   -2.3495 H   0  0  0  0  0
    7.1709    2.8488   -2.7574 H   0  0  0  0  0
   10.2327    3.5814   -1.4538 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
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 25 26  2  0  0  0
 27 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL204058

>  <PubChem CID>
22394738

>  <Formula>
C21H30ClNO4

>  <Molecular Weight>
395.924000

>  <IUPAC Name>
7-[2-[4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H30ClNO4/c22-17-7-5-6-16(14-17)15-19(24)11-9-18-10-12-20(25)23(18)13-4-2-1-3-8-21(26)27/h5-7,14,18-19,24H,1-4,8-13,15H2,(H,26,27)

>  <InChI Key>
NGRWIKNLASBEQP-UHFFFAOYSA-N

