
 CHEMBL14439

 56 57  0  0  0  0  0  0  0  0999 V2000
   -1.2071   -0.6752    0.0171 C   0  0  0  0  0
   -1.3646    0.7635    0.4870 C   0  0  0  0  0
    0.0437    1.3042    0.4412 C   0  0  0  0  0
    0.3460    2.4769    0.5945 O   0  0  0  0  0
    0.9229    0.2328    0.2828 N   0  0  0  0  0
    0.2232   -1.0246    0.4152 C   0  0  0  0  0
    0.8451   -2.1049   -0.4232 C   0  0  0  0  0
    1.0571   -2.0440   -1.7519 C   0  0  0  0  0
    1.6503   -3.1125   -2.6325 C   0  0  0  0  0
    2.4755   -4.1959   -1.9138 C   0  0  0  0  0
    3.2672   -5.0537   -2.8788 C   0  0  0  0  0
    4.5729   -4.7008   -3.2461 C   0  0  0  0  0
    5.2895   -5.4891   -4.1486 C   0  0  0  0  0
    4.7088   -6.6336   -4.6925 C   0  0  0  0  0
    3.4091   -6.9897   -4.3382 C   0  0  0  0  0
    2.6904   -6.2019   -3.4385 C   0  0  0  0  0
    0.5480   -3.7220   -3.3059 O   0  0  0  0  0
    2.3375    0.3802    0.5969 C   0  0  0  0  0
    3.1002    1.0492   -0.5457 C   0  0  0  0  0
    4.5906    1.1674   -0.2221 C   0  0  0  0  0
    5.3401    1.8482   -1.3639 C   0  0  0  0  0
    7.1166    1.9362   -0.9760 S   0  0  0  0  0
    7.6671    2.8564   -2.4483 C   0  0  0  0  0
    9.1671    3.0802   -2.3957 C   0  0  0  0  0
    9.5867    3.8389   -3.6180 C   0  0  0  0  0
    9.8432    3.3611   -4.7098 O   0  0  0  0  0
    9.6045    5.1714   -3.4274 O   0  0  0  0  0
   -1.9449   -1.3449    0.4702 H   0  0  0  0  0
   -1.3529   -0.7132   -1.0698 H   0  0  0  0  0
   -1.7256    0.8083    1.5189 H   0  0  0  0  0
   -2.0243    1.3351   -0.1702 H   0  0  0  0  0
    0.2581   -1.3070    1.4755 H   0  0  0  0  0
    1.1037   -3.0101    0.1211 H   0  0  0  0  0
    0.7714   -1.1336   -2.2767 H   0  0  0  0  0
    2.2787   -2.6229   -3.3873 H   0  0  0  0  0
    1.8217   -4.8521   -1.3246 H   0  0  0  0  0
    3.1790   -3.7353   -1.2080 H   0  0  0  0  0
    5.0412   -3.8109   -2.8324 H   0  0  0  0  0
    6.3020   -5.2102   -4.4285 H   0  0  0  0  0
    5.2673   -7.2467   -5.3948 H   0  0  0  0  0
    2.9518   -7.8783   -4.7649 H   0  0  0  0  0
    1.6708   -6.4814   -3.1801 H   0  0  0  0  0
    0.1630   -3.0487   -3.8906 H   0  0  0  0  0
    2.7651   -0.6059    0.8077 H   0  0  0  0  0
    2.4243    0.9798    1.5111 H   0  0  0  0  0
    2.6853    2.0449   -0.7428 H   0  0  0  0  0
    2.9678    0.4674   -1.4660 H   0  0  0  0  0
    4.9998    0.1648   -0.0442 H   0  0  0  0  0
    4.7144    1.7420    0.7047 H   0  0  0  0  0
    4.9563    2.8624   -1.5144 H   0  0  0  0  0
    5.2105    1.2833   -2.2928 H   0  0  0  0  0
    7.1398    3.8160   -2.4854 H   0  0  0  0  0
    7.3974    2.2880   -3.3453 H   0  0  0  0  0
    9.7226    2.1352   -2.3813 H   0  0  0  0  0
    9.4690    3.6431   -1.5045 H   0  0  0  0  0
    9.8772    5.5378   -4.2949 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 18  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
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 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
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 24 25  1  0  0  0
 24 54  1  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
 27 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL14439

>  <PubChem CID>
44269520

>  <Formula>
C21H29NO4S

>  <Molecular Weight>
391.526000

>  <IUPAC Name>
3-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC=C2)O)CCCCSCCC(=O)O

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

>  <InChI Std. ID>
InChI=1S/C21H29NO4S/c23-19(16-17-6-2-1-3-7-17)10-8-18-9-11-20(24)22(18)13-4-5-14-27-15-12-21(25)26/h1-3,6-8,10,18-19,23H,4-5,9,11-16H2,(H,25,26)/b10-8+/t18-,19?/m0/s1

>  <InChI Key>
GYDHQUSXESKSIV-FCRBFTOGSA-N

