
 CHEMBL1933717

 56 57  0  0  0  0  0  0  0  0999 V2000
   10.6959    1.4156    1.4575 C   0  0  0  0  0
    9.5083    2.2539    1.8281 C   0  0  0  0  0
    8.4764    2.4641    0.9031 C   0  0  0  0  0
    7.3849    3.2844    1.2203 C   0  0  0  0  0
    7.3374    3.8994    2.4787 C   0  0  0  0  0
    8.3620    3.6983    3.4018 C   0  0  0  0  0
    9.4462    2.8847    3.0757 C   0  0  0  0  0
    6.2649    3.4871    0.2298 C   0  0  0  0  0
    5.1626    2.4099    0.2816 C   0  0  0  0  0
    4.4268    2.3859    1.5998 C   0  0  0  0  0
    3.1690    2.7972    1.8380 C   0  0  0  0  0
    2.4567    2.8135    3.1578 C   0  0  0  0  0
    2.8195    1.7389    4.1791 C   0  0  0  0  0
    2.3704    2.3575    5.4978 C   0  0  0  0  0
    2.5367    3.8385    5.2544 C   0  0  0  0  0
    2.4437    4.7055    6.1076 O   0  0  0  0  0
    2.7258    4.0375    3.8880 N   0  0  0  0  0
    2.6521    5.3738    3.3007 C   0  0  0  0  0
    1.2136    5.8381    3.0665 C   0  0  0  0  0
    1.1982    7.4034    2.1323 S   0  0  0  0  0
   -0.5990    7.6840    2.0989 C   0  0  0  0  0
   -0.9160    8.9118    1.2508 C   0  0  0  0  0
   -2.4183    9.1622    1.1987 C   0  0  0  0  0
   -2.7203   10.3558    0.3410 C   0  0  0  0  0
   -2.7755   11.5145    0.7120 O   0  0  0  0  0
   -2.8980   10.0335   -0.9538 O   0  0  0  0  0
    4.2419    2.6318   -0.7880 O   0  0  0  0  0
   10.3910    0.5609    0.8448 H   0  0  0  0  0
   11.1909    1.0170    2.3492 H   0  0  0  0  0
   11.4169    2.0179    0.8960 H   0  0  0  0  0
    8.5280    1.9881   -0.0747 H   0  0  0  0  0
    6.4985    4.5373    2.7503 H   0  0  0  0  0
    8.3172    4.1802    4.3751 H   0  0  0  0  0
   10.2438    2.7474    3.8022 H   0  0  0  0  0
    6.6846    3.5236   -0.7849 H   0  0  0  0  0
    5.8227    4.4830    0.3733 H   0  0  0  0  0
    5.5995    1.4184    0.1162 H   0  0  0  0  0
    5.0284    2.0116    2.4256 H   0  0  0  0  0
    2.5761    3.1751    1.0074 H   0  0  0  0  0
    1.3748    2.7688    2.9738 H   0  0  0  0  0
    3.8989    1.5573    4.2315 H   0  0  0  0  0
    2.3288    0.7819    3.9777 H   0  0  0  0  0
    1.3155    2.1484    5.6994 H   0  0  0  0  0
    2.9907    2.0260    6.3338 H   0  0  0  0  0
    3.2346    5.3735    2.3732 H   0  0  0  0  0
    3.1479    6.0665    3.9924 H   0  0  0  0  0
    0.7012    5.9785    4.0240 H   0  0  0  0  0
    0.6606    5.0890    2.4910 H   0  0  0  0  0
   -0.9551    7.8269    3.1242 H   0  0  0  0  0
   -1.0890    6.8001    1.6778 H   0  0  0  0  0
   -0.5355    8.7769    0.2297 H   0  0  0  0  0
   -0.4156    9.7991    1.6604 H   0  0  0  0  0
   -2.8233    9.3513    2.1994 H   0  0  0  0  0
   -2.9550    8.2924    0.8028 H   0  0  0  0  0
   -3.0566   10.8954   -1.3936 H   0  0  0  0  0
    3.9970    3.5720   -0.7673 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 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 27  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
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 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 49  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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 27 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1933717

>  <PubChem CID>
12002526

>  <Formula>
C21H29NO4S

>  <Molecular Weight>
391.526000

>  <IUPAC Name>
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)CC(C=CC2CCC(=O)N2CCSCCCC(=O)O)O

>  <Isomeric SMILES>
CC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H29NO4S/c1-16-4-2-5-17(14-16)15-19(23)9-7-18-8-10-20(24)22(18)11-13-27-12-3-6-21(25)26/h2,4-5,7,9,14,18-19,23H,3,6,8,10-13,15H2,1H3,(H,25,26)/b9-7+/t18-,19+/m0/s1

>  <InChI Key>
LAZVUQALSSIGQJ-HKBUGEINSA-N

