
 CHEMBL1929551

 56 57  0  0  0  0  0  0  0  0999 V2000
   10.8853    2.1130    2.1466 C   0  0  0  0  0
    9.6537    2.9205    2.4322 C   0  0  0  0  0
    8.6828    3.1079    1.4390 C   0  0  0  0  0
    7.5508    3.8989    1.6820 C   0  0  0  0  0
    7.4027    4.5104    2.9339 C   0  0  0  0  0
    8.3669    4.3330    3.9244 C   0  0  0  0  0
    9.4908    3.5471    3.6729 C   0  0  0  0  0
    6.4929    4.0693    0.6191 C   0  0  0  0  0
    5.4502    2.9335    0.5726 C   0  0  0  0  0
    4.5984    2.8642    1.8166 C   0  0  0  0  0
    3.2679    3.0406    1.9121 C   0  0  0  0  0
    2.4600    2.9959    3.1764 C   0  0  0  0  0
    2.7599    1.8366    4.1227 C   0  0  0  0  0
    2.2839    2.3589    5.4701 C   0  0  0  0  0
    2.5050    3.8501    5.3553 C   0  0  0  0  0
    2.4560    4.8668    6.6694 S   0  0  0  0  0
    2.6872    4.1728    4.0051 N   0  0  0  0  0
    2.6350    5.5377    3.4521 C   0  0  0  0  0
    1.2048    5.9852    3.1388 C   0  0  0  0  0
    1.2018    7.6261    2.3457 S   0  0  0  0  0
   -0.5963    7.8243    2.1454 C   0  0  0  0  0
   -0.9039    9.1485    1.4537 C   0  0  0  0  0
   -2.4057    9.3187    1.2553 C   0  0  0  0  0
   -2.7004   10.6206    0.5704 C   0  0  0  0  0
   -2.8927   11.6936    1.1147 O   0  0  0  0  0
   -2.6997   10.5140   -0.7711 O   0  0  0  0  0
    4.6217    3.1139   -0.5774 O   0  0  0  0  0
   10.6628    1.2937    1.4551 H   0  0  0  0  0
   11.2822    1.6654    3.0639 H   0  0  0  0  0
   11.6559    2.7518    1.7039 H   0  0  0  0  0
    8.8122    2.6352    0.4669 H   0  0  0  0  0
    6.5308    5.1248    3.1490 H   0  0  0  0  0
    8.2436    4.8106    4.8932 H   0  0  0  0  0
   10.2400    3.4271    4.4525 H   0  0  0  0  0
    6.9819    4.1503   -0.3616 H   0  0  0  0  0
    5.9881    5.0367    0.7496 H   0  0  0  0  0
    5.9550    1.9685    0.4487 H   0  0  0  0  0
    5.1606    2.6549    2.7253 H   0  0  0  0  0
    2.6937    3.2428    1.0107 H   0  0  0  0  0
    1.3926    2.9781    2.9204 H   0  0  0  0  0
    3.8315    1.6158    4.1900 H   0  0  0  0  0
    2.2502    0.9135    3.8296 H   0  0  0  0  0
    1.2153    2.1642    5.6150 H   0  0  0  0  0
    2.8476    1.9180    6.2975 H   0  0  0  0  0
    3.2650    5.5698    2.5568 H   0  0  0  0  0
    3.0880    6.2236    4.1765 H   0  0  0  0  0
    0.6095    6.0276    4.0564 H   0  0  0  0  0
    0.7267    5.2738    2.4580 H   0  0  0  0  0
   -1.0695    7.7938    3.1322 H   0  0  0  0  0
   -0.9786    6.9899    1.5484 H   0  0  0  0  0
   -0.4021    9.1950    0.4785 H   0  0  0  0  0
   -0.5199    9.9877    2.0482 H   0  0  0  0  0
   -2.9355    9.3121    2.2148 H   0  0  0  0  0
   -2.8253    8.4986    0.6610 H   0  0  0  0  0
   -2.8759   11.4268   -1.0826 H   0  0  0  0  0
    4.2784    4.0225   -0.5410 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
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  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 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  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
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1929551

>  <PubChem CID>
56949973

>  <Formula>
C21H29NO3S2

>  <Molecular Weight>
407.587000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H29NO3S2/c1-16-4-2-5-17(14-16)15-19(23)9-7-18-8-10-20(26)22(18)11-13-27-12-3-6-21(24)25/h2,4-5,7,9,14,18-19,23H,3,6,8,10-13,15H2,1H3,(H,24,25)/b9-7+/t18-,19+/m0/s1

>  <InChI Key>
SJTWUBFMJFGENT-HKBUGEINSA-N

