
 CHEMBL271574

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.5532   -2.8164   -1.2865 C   0  0  0  0  0
    4.5968   -1.7321   -1.0241 C   0  0  0  0  0
    5.7396   -1.8421   -2.0305 C   0  0  0  0  0
    3.7572   -0.0986   -1.1290 S   0  0  0  0  0
    5.0945    1.0198   -0.7049 C   0  0  0  0  0
    5.5734    2.0147   -1.5718 C   0  0  0  0  0
    6.6942    2.7752   -1.2124 C   0  0  0  0  0
    7.3266    2.5695    0.0149 C   0  0  0  0  0
    6.8530    1.6096    0.9222 C   0  0  0  0  0
    5.7227    0.8587    0.5456 C   0  0  0  0  0
    7.5490    1.3642    2.2029 C   0  0  0  0  0
    8.0309    2.4231    2.9904 C   0  0  0  0  0
    8.7483    2.1869    4.1688 C   0  0  0  0  0
    8.9929    0.8799    4.5996 C   0  0  0  0  0
    8.4972   -0.1842    3.8406 C   0  0  0  0  0
    7.7891    0.0566    2.6590 C   0  0  0  0  0
    9.8298    0.6176    5.8282 C   0  0  0  0  0
   11.2895    0.3266    5.4500 C   0  0  0  0  0
   12.0925    0.0532    6.6469 N   0  0  0  0  0
   13.4798   -0.2756    6.2778 C   0  0  0  0  0
   14.3832   -0.6046    7.4943 C   0  0  0  0  0
   13.9664   -1.8818    8.1966 C   0  0  0  0  0
   14.3658   -3.1411    7.7240 C   0  0  0  0  0
   13.9404   -4.3088    8.3603 C   0  0  0  0  0
   13.1054   -4.2327    9.4732 C   0  0  0  0  0
   12.6987   -2.9900    9.9535 C   0  0  0  0  0
   13.1267   -1.8218    9.3205 C   0  0  0  0  0
   15.7398   -0.7316    7.0541 O   0  0  0  0  0
    5.0077    2.2955   -2.9070 C   0  0  0  0  0
    5.6600    2.4898   -3.9183 O   0  0  0  0  0
    3.6770    2.4623   -2.8817 O   0  0  0  0  0
    2.7336   -2.7679   -0.5609 H   0  0  0  0  0
    4.0060   -3.8104   -1.1982 H   0  0  0  0  0
    3.1278   -2.7380   -2.2937 H   0  0  0  0  0
    4.9868   -1.8696   -0.0101 H   0  0  0  0  0
    5.3959   -1.6775   -3.0574 H   0  0  0  0  0
    6.1872   -2.8417   -1.9880 H   0  0  0  0  0
    6.5408   -1.1277   -1.8164 H   0  0  0  0  0
    7.0884    3.5251   -1.8972 H   0  0  0  0  0
    8.2128    3.1580    0.2475 H   0  0  0  0  0
    5.3261    0.1235    1.2449 H   0  0  0  0  0
    7.8567    3.4545    2.6906 H   0  0  0  0  0
    9.1232    3.0339    4.7397 H   0  0  0  0  0
    8.6757   -1.2112    4.1514 H   0  0  0  0  0
    7.4503   -0.7998    2.0797 H   0  0  0  0  0
    9.4002   -0.2283    6.3807 H   0  0  0  0  0
    9.7778    1.4809    6.5041 H   0  0  0  0  0
   11.7058    1.1891    4.9145 H   0  0  0  0  0
   11.3283   -0.5343    4.7704 H   0  0  0  0  0
   11.6930   -0.7510    7.1370 H   0  0  0  0  0
   13.9228    0.5753    5.7443 H   0  0  0  0  0
   13.4970   -1.1209    5.5768 H   0  0  0  0  0
   14.3655    0.2264    8.2105 H   0  0  0  0  0
   15.0216   -3.2141    6.8585 H   0  0  0  0  0
   14.2648   -5.2768    7.9879 H   0  0  0  0  0
   12.7758   -5.1421    9.9683 H   0  0  0  0  0
   12.0487   -2.9295   10.8227 H   0  0  0  0  0
   12.7966   -0.8591    9.7062 H   0  0  0  0  0
   16.0333    0.1584    6.7975 H   0  0  0  0  0
    3.4354    2.6626   -3.8089 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 22 23  2  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL271574

>  <PubChem CID>
11453340

>  <Formula>
C26H29NO3S

>  <Molecular Weight>
435.582000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)SC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=CC=CC=C3)O)C(=O)O

>  <Isomeric SMILES>
CC(C)SC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CC=CC=C3)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H29NO3S/c1-18(2)31-25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30)/t24-/m0/s1

>  <InChI Key>
FYONCJXSNAVJFY-DEOSSOPVSA-N

