
 CHEMBL1929527

 60 61  0  0  0  0  0  0  0  0999 V2000
    2.1038   -4.1544    5.9431 C   0  0  0  0  0
    2.3752   -3.2115    4.9164 O   0  0  0  0  0
    3.1761   -2.1347    5.3941 C   0  0  0  0  0
    3.3873   -1.1558    4.2697 C   0  0  0  0  0
    2.5294   -0.0601    4.1108 C   0  0  0  0  0
    2.7216    0.8427    3.0656 C   0  0  0  0  0
    3.7671    0.6550    2.1626 C   0  0  0  0  0
    4.6242   -0.4457    2.2889 C   0  0  0  0  0
    4.4239   -1.3481    3.3440 C   0  0  0  0  0
    5.7236   -0.6793    1.2811 C   0  0  0  0  0
    5.3884   -1.7451    0.2181 C   0  0  0  0  0
    4.2793   -1.3248   -0.7146 C   0  0  0  0  0
    4.3091   -1.2806   -2.0600 C   0  0  0  0  0
    3.1653   -0.8584   -2.9351 C   0  0  0  0  0
    1.9257   -1.7393   -2.8065 C   0  0  0  0  0
    0.7845   -0.8106   -3.1947 C   0  0  0  0  0
    1.3087    0.5594   -2.8436 C   0  0  0  0  0
    0.6531    1.5883   -2.8768 O   0  0  0  0  0
    2.6749    0.4597   -2.5884 N   0  0  0  0  0
    3.5206    1.6529   -2.5888 C   0  0  0  0  0
    3.7342    2.2155   -3.9972 C   0  0  0  0  0
    4.9064    3.6114   -3.9782 S   0  0  0  0  0
    4.7179    4.1353   -5.7116 C   0  0  0  0  0
    5.6625    5.2917   -6.0227 C   0  0  0  0  0
    5.5092    5.7358   -7.4731 C   0  0  0  0  0
    6.4514    6.8615   -7.7820 C   0  0  0  0  0
    6.2262    8.0508   -7.6386 O   0  0  0  0  0
    7.6481    6.4318   -8.2225 O   0  0  0  0  0
    6.5709   -2.0334   -0.5307 O   0  0  0  0  0
    1.4938   -4.9576    5.5213 H   0  0  0  0  0
    1.5452   -3.6838    6.7581 H   0  0  0  0  0
    3.0345   -4.5857    6.3242 H   0  0  0  0  0
    4.1427   -2.5133    5.7484 H   0  0  0  0  0
    2.6790   -1.6397    6.2374 H   0  0  0  0  0
    1.7006    0.0912    4.7985 H   0  0  0  0  0
    2.0495    1.6891    2.9488 H   0  0  0  0  0
    3.8948    1.3643    1.3475 H   0  0  0  0  0
    5.0740   -2.2158    3.4448 H   0  0  0  0  0
    6.6353   -0.9764    1.8174 H   0  0  0  0  0
    5.9920    0.2668    0.7911 H   0  0  0  0  0
    5.0886   -2.6785    0.7084 H   0  0  0  0  0
    3.3508   -1.0484   -0.2146 H   0  0  0  0  0
    5.2105   -1.5865   -2.5861 H   0  0  0  0  0
    3.4891   -0.8253   -3.9829 H   0  0  0  0  0
    1.7698   -2.0851   -1.7768 H   0  0  0  0  0
    1.9752   -2.6274   -3.4453 H   0  0  0  0  0
    0.5914   -0.8475   -4.2710 H   0  0  0  0  0
   -0.1285   -1.0343   -2.6382 H   0  0  0  0  0
    4.4721    1.4080   -2.1056 H   0  0  0  0  0
    3.0198    2.4070   -1.9690 H   0  0  0  0  0
    2.7805    2.5555   -4.4142 H   0  0  0  0  0
    4.1343    1.4409   -4.6593 H   0  0  0  0  0
    3.6796    4.4412   -5.8769 H   0  0  0  0  0
    4.9388    3.2839   -6.3637 H   0  0  0  0  0
    6.7030    4.9927   -5.8419 H   0  0  0  0  0
    5.4570    6.1426   -5.3602 H   0  0  0  0  0
    4.4892    6.0824   -7.6754 H   0  0  0  0  0
    5.7011    4.9086   -8.1664 H   0  0  0  0  0
    8.1613    7.2560   -8.3594 H   0  0  0  0  0
    6.8735   -1.1924   -0.9128 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 29  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1929527

>  <PubChem CID>
56834112

>  <Formula>
C22H31NO5S

>  <Molecular Weight>
421.552000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COCC1=CC=CC(=C1)CC(C=CC2CCC(=O)N2CCSCCCC(=O)O)O

>  <Isomeric SMILES>
COCC1=CC=CC(=C1)C[C@@H](/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H31NO5S/c1-28-16-18-5-2-4-17(14-18)15-20(24)9-7-19-8-10-21(25)23(19)11-13-29-12-3-6-22(26)27/h2,4-5,7,9,14,19-20,24H,3,6,8,10-13,15-16H2,1H3,(H,26,27)/b9-7+/t19-,20+/m0/s1

>  <InChI Key>
CERPXAWHPJKQQI-QOEWUMFVSA-N

