
 CHEMBL1933723

 53 55  0  0  0  0  0  0  0  0999 V2000
   10.9153    2.9731    1.4665 C   0  0  0  0  0
    9.5598    3.5521    1.7462 C   0  0  0  0  0
    8.5196    3.4162    0.8163 C   0  0  0  0  0
    7.2653    3.9981    1.0520 C   0  0  0  0  0
    7.0630    4.7258    2.2320 C   0  0  0  0  0
    8.0945    4.8705    3.1581 C   0  0  0  0  0
    9.3393    4.2920    2.9137 C   0  0  0  0  0
    6.1390    3.8269    0.0596 C   0  0  0  0  0
    5.3089    2.5482    0.2679 C   0  0  0  0  0
    4.5436    2.5485    1.5688 C   0  0  0  0  0
    3.2328    2.8039    1.7353 C   0  0  0  0  0
    2.4861    2.8454    3.0375 C   0  0  0  0  0
    2.8874    1.8127    4.0886 C   0  0  0  0  0
    2.4795    2.4674    5.4005 C   0  0  0  0  0
    2.5846    3.9416    5.1008 C   0  0  0  0  0
    2.4919    4.8317    5.9302 O   0  0  0  0  0
    2.6974    4.1060    3.7205 N   0  0  0  0  0
    2.4265    5.4084    3.1100 C   0  0  0  0  0
    0.9316    5.7344    3.0812 C   0  0  0  0  0
    0.6196    7.2777    2.1736 S   0  0  0  0  0
   -1.1222    7.3148    2.3195 C   0  0  0  0  0
   -1.7027    7.7440    3.4154 N   0  0  0  0  0
   -3.0771    7.6662    3.2627 C   0  0  0  0  0
   -3.5188    7.1528    2.0608 C   0  0  0  0  0
   -2.1665    6.7726    1.0769 S   0  0  0  0  0
   -4.8525    6.9267    1.5863 C   0  0  0  0  0
   -5.2154    6.3884    0.5506 O   0  0  0  0  0
   -5.7748    7.4004    2.4549 O   0  0  0  0  0
    4.4019    2.4148   -0.8268 O   0  0  0  0  0
   10.8440    2.1065    0.8011 H   0  0  0  0  0
   11.3911    2.6336    2.3926 H   0  0  0  0  0
   11.5535    3.7272    0.9954 H   0  0  0  0  0
    8.6906    2.8581   -0.1024 H   0  0  0  0  0
    6.0976    5.1839    2.4380 H   0  0  0  0  0
    7.9288    5.4400    4.0691 H   0  0  0  0  0
   10.1385    4.4250    3.6394 H   0  0  0  0  0
    6.5559    3.8252   -0.9570 H   0  0  0  0  0
    5.4854    4.7098    0.0818 H   0  0  0  0  0
    5.9644    1.6693    0.2467 H   0  0  0  0  0
    5.1654    2.3613    2.4424 H   0  0  0  0  0
    2.6340    3.0432    0.8570 H   0  0  0  0  0
    1.4107    2.7468    2.8402 H   0  0  0  0  0
    3.9669    1.6291    4.1123 H   0  0  0  0  0
    2.3938    0.8479    3.9346 H   0  0  0  0  0
    1.4417    2.2340    5.6567 H   0  0  0  0  0
    3.1452    2.1859    6.2196 H   0  0  0  0  0
    2.8627    5.4184    2.1055 H   0  0  0  0  0
    2.9532    6.1654    3.7043 H   0  0  0  0  0
    0.5428    5.8261    4.1013 H   0  0  0  0  0
    0.3813    4.9249    2.5897 H   0  0  0  0  0
   -3.7151    7.9960    4.0751 H   0  0  0  0  0
   -6.6256    7.2002    2.0093 H   0  0  0  0  0
    3.9374    1.5708   -0.6965 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 29  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 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 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1933723

>  <PubChem CID>
57393339

>  <Formula>
C21H24N2O4S2

>  <Molecular Weight>
432.553000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC=C1)CC(C=CC2CCC(=O)N2CCSC3=NC=C(S3)C(=O)O)O

>  <Isomeric SMILES>
CC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2CCC(=O)N2CCSC3=NC=C(S3)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H24N2O4S2/c1-14-3-2-4-15(11-14)12-17(24)7-5-16-6-8-19(25)23(16)9-10-28-21-22-13-18(29-21)20(26)27/h2-5,7,11,13,16-17,24H,6,8-10,12H2,1H3,(H,26,27)/b7-5+/t16-,17+/m0/s1

>  <InChI Key>
JJRCQFOJQGXVPO-FKQXODTLSA-N

