
 CHEMBL541517

 60 62  0  0  0  0  0  0  0  0999 V2000
    4.8309   -1.1901   -1.8798 C   0  0  0  0  0
    3.8743   -0.6647   -0.7926 C   0  0  0  0  0
    2.4459   -1.1672   -1.1121 C   0  0  0  0  0
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    4.1457    3.7157   -0.7283 C   0  0  0  0  0
    5.0178    2.9368    0.0362 C   0  0  0  0  0
    4.9323    1.5386    0.0123 C   0  0  0  0  0
    4.2134    5.2243   -0.6780 C   0  0  0  0  0
    5.4062    5.7998   -1.3360 N   0  0  0  0  0
    5.4612    5.6574   -2.8069 C   0  0  0  0  0
    6.7815    5.1355   -3.3231 C   0  0  0  0  0
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    8.4018    3.3455   -3.5659 C   0  0  0  0  0
    9.2326    4.1832   -4.3102 C   0  0  0  0  0
    8.8503    5.5023   -4.5740 C   0  0  0  0  0
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    9.7525    6.4270   -5.3513 C   0  0  0  0  0
   10.6537    7.2407   -4.4343 C   0  0  0  0  0
   11.5047    8.1610   -5.2544 C   0  0  0  0  0
   12.5769    7.8872   -5.7670 O   0  0  0  0  0
   10.9415    9.3691   -5.4421 O   0  0  0  0  0
    5.9706    7.2709   -0.6803 S   0  0  0  0  0
    6.0618    7.0785    0.7549 O   0  0  0  0  0
    7.1200    7.7038   -1.4486 O   0  0  0  0  0
    4.7874    8.6155   -0.8729 C   0  0  0  0  0
    4.8533    9.7793   -0.2472 N   0  0  0  0  0
    3.8163   10.5896   -0.6623 C   0  0  0  0  0
    2.9632   10.0339   -1.5904 C   0  0  0  0  0
    3.4843    8.4473   -1.9708 S   0  0  0  0  0
    5.8685   -0.9017   -1.6747 H   0  0  0  0  0
    4.5700   -0.7931   -2.8680 H   0  0  0  0  0
    4.7966   -2.2839   -1.9422 H   0  0  0  0  0
    2.1377   -0.9196   -2.1337 H   0  0  0  0  0
    1.7102   -0.7379   -0.4218 H   0  0  0  0  0
    2.3813   -2.2588   -1.0284 H   0  0  0  0  0
    5.3238   -1.1552    0.7997 H   0  0  0  0  0
    4.0992   -2.3859    0.5511 H   0  0  0  0  0
    3.6713   -0.8833    1.3824 H   0  0  0  0  0
    2.3811    1.2248   -2.2119 H   0  0  0  0  0
    2.5172    3.6401   -2.1520 H   0  0  0  0  0
    5.7750    3.4146    0.6566 H   0  0  0  0  0
    5.6443    0.9847    0.6188 H   0  0  0  0  0
    4.1723    5.5069    0.3805 H   0  0  0  0  0
    3.3073    5.6386   -1.1331 H   0  0  0  0  0
    5.2379    6.6137   -3.2903 H   0  0  0  0  0
    4.6735    4.9853   -3.1668 H   0  0  0  0  0
    6.5510    3.1491   -2.4971 H   0  0  0  0  0
    8.7070    2.3227   -3.3606 H   0  0  0  0  0
   10.1830    3.8015   -4.6763 H   0  0  0  0  0
    7.3425    7.0053   -4.2512 H   0  0  0  0  0
    9.1391    7.0925   -5.9732 H   0  0  0  0  0
   10.3559    5.8447   -6.0601 H   0  0  0  0  0
   11.3163    6.5958   -3.8452 H   0  0  0  0  0
   10.0768    7.8305   -3.7119 H   0  0  0  0  0
   11.5927    9.8545   -5.9903 H   0  0  0  0  0
    3.7282   11.5891   -0.2523 H   0  0  0  0  0
    2.0909   10.4749   -2.0518 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
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 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541517

>  <PubChem CID>
18376082

>  <Formula>
C24H28N2O4S2

>  <Molecular Weight>
472.618000

>  <IUPAC Name>
3-[3-[[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CC(=C2)CCC(=O)O)S(=O)(=O)C3=NC=CS3

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CC(=C2)CCC(=O)O)S(=O)(=O)C3=NC=CS3

>  <InChI Std. ID>
InChI=1S/C24H28N2O4S2/c1-24(2,3)21-10-7-19(8-11-21)16-26(32(29,30)23-25-13-14-31-23)17-20-6-4-5-18(15-20)9-12-22(27)28/h4-8,10-11,13-15H,9,12,16-17H2,1-3H3,(H,27,28)

>  <InChI Key>
WVDZQCYXZZHZIL-UHFFFAOYSA-N

