
 CHEMBL1929544

 58 59  0  0  0  0  0  0  0  0999 V2000
    4.9770   -8.3598    2.9791 C   0  0  0  0  0
    4.5657   -7.0777    2.5272 O   0  0  0  0  0
    4.4938   -6.1437    3.6001 C   0  0  0  0  0
    3.9892   -4.8304    3.0634 C   0  0  0  0  0
    2.6171   -4.5484    3.0555 C   0  0  0  0  0
    2.1473   -3.3341    2.5564 C   0  0  0  0  0
    3.0425   -2.3925    2.0514 C   0  0  0  0  0
    4.4171   -2.6615    2.0286 C   0  0  0  0  0
    4.8808   -3.8860    2.5324 C   0  0  0  0  0
    5.3812   -1.6605    1.4407 C   0  0  0  0  0
    5.8443   -1.9913    0.0082 C   0  0  0  0  0
    4.7343   -1.9255   -1.0125 C   0  0  0  0  0
    4.6831   -1.1631   -2.1220 C   0  0  0  0  0
    3.5684   -1.1788   -3.1381 C   0  0  0  0  0
    3.6625   -2.4128   -4.0345 C   0  0  0  0  0
    1.9642   -2.7039   -4.5706 S   0  0  0  0  0
    1.2708   -1.8362   -3.2161 C   0  0  0  0  0
    0.0707   -1.7928   -3.0068 O   0  0  0  0  0
    2.2555   -1.1709   -2.5063 N   0  0  0  0  0
    1.8473   -0.0940   -1.5990 C   0  0  0  0  0
    1.3274    1.1390   -2.3487 C   0  0  0  0  0
    0.9542    2.5033   -1.1991 S   0  0  0  0  0
    0.0988    3.6053   -2.3707 C   0  0  0  0  0
   -0.2764    4.9190   -1.6925 C   0  0  0  0  0
   -0.9929    5.8434   -2.6709 C   0  0  0  0  0
   -1.3346    7.1470   -2.0120 C   0  0  0  0  0
   -2.3536    7.3966   -1.3912 O   0  0  0  0  0
   -0.3572    8.0638   -2.1355 O   0  0  0  0  0
    6.8924   -1.0920   -0.3590 O   0  0  0  0  0
    5.0208   -9.0317    2.1178 H   0  0  0  0  0
    4.2570   -8.7622    3.6984 H   0  0  0  0  0
    5.9718   -8.3064    3.4319 H   0  0  0  0  0
    5.4856   -6.0115    4.0493 H   0  0  0  0  0
    3.8180   -6.5149    4.3805 H   0  0  0  0  0
    1.9058   -5.2791    3.4336 H   0  0  0  0  0
    1.0805   -3.1250    2.5540 H   0  0  0  0  0
    2.6563   -1.4535    1.6610 H   0  0  0  0  0
    5.9453   -4.1133    2.5083 H   0  0  0  0  0
    6.2596   -1.5904    2.0971 H   0  0  0  0  0
    4.9407   -0.6543    1.4681 H   0  0  0  0  0
    6.2717   -3.0003   -0.0204 H   0  0  0  0  0
    3.9088   -2.6125   -0.8210 H   0  0  0  0  0
    5.5181   -0.5071   -2.3594 H   0  0  0  0  0
    3.6302   -0.2706   -3.7521 H   0  0  0  0  0
    4.0027   -3.3022   -3.4935 H   0  0  0  0  0
    4.3285   -2.2493   -4.8872 H   0  0  0  0  0
    2.6896    0.1636   -0.9491 H   0  0  0  0  0
    1.0503   -0.4912   -0.9576 H   0  0  0  0  0
    0.4190    0.8862   -2.9049 H   0  0  0  0  0
    2.0747    1.4904   -3.0673 H   0  0  0  0  0
   -0.8009    3.0998   -2.7369 H   0  0  0  0  0
    0.7610    3.7976   -3.2213 H   0  0  0  0  0
    0.6223    5.4199   -1.3100 H   0  0  0  0  0
   -0.9276    4.7319   -0.8289 H   0  0  0  0  0
   -1.9238    5.3919   -3.0328 H   0  0  0  0  0
   -0.3777    6.0417   -3.5564 H   0  0  0  0  0
   -0.6995    8.8434   -1.6492 H   0  0  0  0  0
    6.5590   -0.1912   -0.2105 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
 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 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1929544

>  <PubChem CID>
11743927

>  <Formula>
C21H29NO5S2

>  <Molecular Weight>
439.585000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COCC1=CC=CC(=C1)CC(C=CC2CSC(=O)N2CCSCCCC(=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C21H29NO5S2/c1-27-14-17-5-2-4-16(12-17)13-19(23)8-7-18-15-29-21(26)22(18)9-11-28-10-3-6-20(24)25/h2,4-5,7-8,12,18-19,23H,3,6,9-11,13-15H2,1H3,(H,24,25)/b8-7+/t18-,19+/m0/s1

>  <InChI Key>
MVEMMBOSLWSLRW-YZPMEYCISA-N

