
 CHEMBL430124

 53 54  0  0  0  0  0  0  0  0999 V2000
   -1.1972   -0.3706   -0.1021 C   0  0  0  0  0
   -1.3439    1.0024    0.5375 C   0  0  0  0  0
    0.0824    1.4633    0.7091 C   0  0  0  0  0
    0.4183    2.5919    1.0301 O   0  0  0  0  0
    0.9237    0.3671    0.5289 N   0  0  0  0  0
    0.1634   -0.8541    0.3949 C   0  0  0  0  0
    0.8639   -1.8456   -0.4945 C   0  0  0  0  0
    1.0085   -1.7441   -1.8286 C   0  0  0  0  0
    1.6537   -2.7221   -2.7750 C   0  0  0  0  0
    2.4027   -3.9056   -2.1322 C   0  0  0  0  0
    3.1460   -4.7494   -3.1446 C   0  0  0  0  0
    4.4439   -4.4046   -3.5462 C   0  0  0  0  0
    5.1184   -5.1761   -4.4944 C   0  0  0  0  0
    4.5034   -6.2959   -5.0514 C   0  0  0  0  0
    3.2119   -6.6450   -4.6622 C   0  0  0  0  0
    2.5359   -5.8752   -3.7150 C   0  0  0  0  0
    0.5904   -3.1942   -3.6044 O   0  0  0  0  0
    2.3012    0.3983    0.9978 C   0  0  0  0  0
    3.2420    0.9904   -0.0501 C   0  0  0  0  0
    4.6718    1.0767    0.4874 C   0  0  0  0  0
    5.6202    1.6606   -0.5565 C   0  0  0  0  0
    7.3043    1.7456    0.1277 S   0  0  0  0  0
    8.1277    2.5488   -1.2791 C   0  0  0  0  0
    9.5738    2.8190   -0.9496 C   0  0  0  0  0
   10.0222    3.8202   -0.4155 O   0  0  0  0  0
   10.3954    1.8045   -1.2933 O   0  0  0  0  0
   -2.0088   -1.0491    0.1796 H   0  0  0  0  0
   -1.2318   -0.2564   -1.1916 H   0  0  0  0  0
   -1.8133    0.9345    1.5237 H   0  0  0  0  0
   -1.9034    1.6899   -0.1013 H   0  0  0  0  0
    0.0497   -1.2810    1.4001 H   0  0  0  0  0
    1.2538   -2.7169    0.0263 H   0  0  0  0  0
    0.6204   -0.8578   -2.3306 H   0  0  0  0  0
    2.3425   -2.1623   -3.4188 H   0  0  0  0  0
    1.7010   -4.5534   -1.5904 H   0  0  0  0  0
    3.1257   -3.5404   -1.3911 H   0  0  0  0  0
    4.9379   -3.5315   -3.1263 H   0  0  0  0  0
    6.1241   -4.9014   -4.8024 H   0  0  0  0  0
    5.0278   -6.8933   -5.7923 H   0  0  0  0  0
    2.7282   -7.5134   -5.1011 H   0  0  0  0  0
    1.5238   -6.1550   -3.4326 H   0  0  0  0  0
   -0.0111   -3.7041   -3.0372 H   0  0  0  0  0
    2.6154   -0.6165    1.2662 H   0  0  0  0  0
    2.3358    1.0021    1.9128 H   0  0  0  0  0
    2.8961    1.9891   -0.3430 H   0  0  0  0  0
    3.2214    0.3725   -0.9558 H   0  0  0  0  0
    5.0061    0.0737    0.7820 H   0  0  0  0  0
    4.6770    1.7018    1.3898 H   0  0  0  0  0
    5.2968    2.6675   -0.8396 H   0  0  0  0  0
    5.6330    1.0311   -1.4522 H   0  0  0  0  0
    7.6470    3.5044   -1.5113 H   0  0  0  0  0
    8.0699    1.9162   -2.1705 H   0  0  0  0  0
   11.2733    2.0952   -0.9684 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  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 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
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 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
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 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL430124

>  <PubChem CID>
44269521

>  <Formula>
C20H27NO4S

>  <Molecular Weight>
377.499000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H27NO4S/c22-18(14-16-6-2-1-3-7-16)10-8-17-9-11-19(23)21(17)12-4-5-13-26-15-20(24)25/h1-3,6-8,10,17-18,22H,4-5,9,11-15H2,(H,24,25)/b10-8+/t17-,18?/m0/s1

>  <InChI Key>
AFVYXQHLVZPGPW-NBGZVGPFSA-N

