
 CHEMBL1933722

 53 55  0  0  0  0  0  0  0  0999 V2000
   10.8588    2.8924    2.3878 C   0  0  0  0  0
    9.5235    3.5726    2.4570 C   0  0  0  0  0
    8.5906    3.4343    1.4202 C   0  0  0  0  0
    7.3578    4.1014    1.4707 C   0  0  0  0  0
    7.0695    4.9172    2.5731 C   0  0  0  0  0
    7.9919    5.0580    3.6083 C   0  0  0  0  0
    9.2151    4.3923    3.5488 C   0  0  0  0  0
    6.3411    3.9211    0.3688 C   0  0  0  0  0
    5.4359    2.6830    0.5340 C   0  0  0  0  0
    4.5425    2.7583    1.7476 C   0  0  0  0  0
    3.1979    2.7121    1.7934 C   0  0  0  0  0
    2.3744    2.8056    3.0462 C   0  0  0  0  0
    2.7433    1.7986    4.1332 C   0  0  0  0  0
    2.3314    2.4932    5.4230 C   0  0  0  0  0
    2.4248    3.9591    5.0819 C   0  0  0  0  0
    2.3142    4.8726    5.8831 O   0  0  0  0  0
    2.5550    4.0866    3.7007 N   0  0  0  0  0
    2.2885    5.3669    3.0447 C   0  0  0  0  0
    0.7935    5.6886    2.9793 C   0  0  0  0  0
    0.4933    7.1735    1.9719 S   0  0  0  0  0
   -1.2513    7.2101    2.0798 C   0  0  0  0  0
   -1.8572    7.6876    3.1411 N   0  0  0  0  0
   -3.2411    7.5795    2.9901 C   0  0  0  0  0
   -3.6354    6.9900    1.8006 C   0  0  0  0  0
   -2.2680    6.6020    0.8447 S   0  0  0  0  0
   -4.1852    8.0439    3.9999 C   0  0  0  0  0
   -5.3986    7.8792    3.9614 O   0  0  0  0  0
   -3.6285    8.7147    5.0344 O   0  0  0  0  0
    4.6430    2.5294   -0.6441 O   0  0  0  0  0
   10.8719    2.1139    1.6179 H   0  0  0  0  0
   11.0939    2.4130    3.3439 H   0  0  0  0  0
   11.6387    3.6236    2.1523 H   0  0  0  0  0
    8.8272    2.8039    0.5646 H   0  0  0  0  0
    6.1184    5.4414    2.6389 H   0  0  0  0  0
    7.7569    5.6885    4.4624 H   0  0  0  0  0
    9.9291    4.5180    4.3597 H   0  0  0  0  0
    6.8662    3.8569   -0.5943 H   0  0  0  0  0
    5.7257    4.8273    0.2808 H   0  0  0  0  0
    6.0535    1.7817    0.6199 H   0  0  0  0  0
    5.0821    2.8543    2.6895 H   0  0  0  0  0
    2.6339    2.5923    0.8713 H   0  0  0  0  0
    1.3102    2.7036    2.8005 H   0  0  0  0  0
    3.8202    1.5956    4.1684 H   0  0  0  0  0
    2.2364    0.8376    3.9995 H   0  0  0  0  0
    1.2957    2.2593    5.6876 H   0  0  0  0  0
    2.9995    2.2419    6.2502 H   0  0  0  0  0
    2.7404    5.3439    2.0474 H   0  0  0  0  0
    2.8030    6.1455    3.6214 H   0  0  0  0  0
    0.3931    5.8432    3.9871 H   0  0  0  0  0
    0.2485    4.8506    2.5317 H   0  0  0  0  0
   -4.6411    6.7892    1.4564 H   0  0  0  0  0
   -4.3882    8.9619    5.5972 H   0  0  0  0  0
    4.1710    3.3680   -0.7798 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 26  1  0  0  0
 24 25  1  0  0  0
 24 51  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>
CHEMBL1933722

>  <PubChem CID>
56835070

>  <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-4-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(=CS3)C(=O)O)O

>  <Isomeric SMILES>
CC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2CCC(=O)N2CCSC3=NC(=CS3)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)9-10-28-21-22-18(13-29-21)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>
SPMAVWPLKMHZJS-FKQXODTLSA-N

