
 CHEMBL471060

 68 70  0  0  0  0  0  0  0  0999 V2000
    5.7165    0.2673    4.7298 C   0  0  0  0  0
    4.5447    0.0982    3.7652 C   0  0  0  0  0
    3.2570   -0.1558    4.5536 C   0  0  0  0  0
    4.3739    1.3239    2.9685 N   0  0  0  0  0
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    4.8108    2.6686    0.9628 C   0  0  0  0  0
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    6.4120    1.9286   -0.7043 C   0  0  0  0  0
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    7.3892   -1.5958   -0.2653 C   0  0  0  0  0
   10.3703   -3.3392   -1.8550 C   0  0  0  0  0
   11.5584   -2.8935   -2.7185 C   0  0  0  0  0
   12.3626   -4.0353   -3.1625 N   0  0  0  0  0
   13.4423   -3.6202   -4.0735 C   0  0  0  0  0
   14.5003   -2.6221   -3.5265 C   0  0  0  0  0
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   15.2266   -2.3673   -1.1176 C   0  0  0  0  0
   15.4110   -2.3125   -4.5895 O   0  0  0  0  0
    3.8325    3.7191    1.3608 C   0  0  0  0  0
    3.1165    4.2597    0.5335 O   0  0  0  0  0
    3.7786    3.9729    2.7366 N   0  0  0  0  0
    2.7335    4.9936    3.5128 S   0  0  0  0  0
    3.2224    5.0904    4.8739 O   0  0  0  0  0
    2.4948    6.1774    2.7224 O   0  0  0  0  0
    1.2522    4.0060    3.5604 C   0  0  0  0  0
    6.6474    0.4977    4.2024 H   0  0  0  0  0
    5.8769   -0.6501    5.3058 H   0  0  0  0  0
    5.5324    1.0841    5.4368 H   0  0  0  0  0
    4.6978   -0.7768    3.1235 H   0  0  0  0  0
    3.0038    0.6965    5.1939 H   0  0  0  0  0
    3.3544   -1.0451    5.1847 H   0  0  0  0  0
    2.4143   -0.3182    3.8718 H   0  0  0  0  0
    3.3824    1.5160    2.8088 H   0  0  0  0  0
    5.2570    3.7354   -0.8691 H   0  0  0  0  0
    6.8860    2.0866   -1.6715 H   0  0  0  0  0
    6.3577   -0.2047    1.9139 H   0  0  0  0  0
    9.1503    1.1618   -1.1713 H   0  0  0  0  0
   10.6702   -0.5285   -1.9946 H   0  0  0  0  0
    8.0125   -3.6266   -0.5874 H   0  0  0  0  0
    6.4620   -1.9195    0.2031 H   0  0  0  0  0
    9.7608   -4.0455   -2.4348 H   0  0  0  0  0
   10.7473   -3.8764   -0.9747 H   0  0  0  0  0
   12.1824   -2.2210   -2.1214 H   0  0  0  0  0
   11.1884   -2.3390   -3.5898 H   0  0  0  0  0
   11.7640   -4.7005   -3.6525 H   0  0  0  0  0
   13.0011   -3.1930   -4.9846 H   0  0  0  0  0
   13.9560   -4.5273   -4.4156 H   0  0  0  0  0
   14.0027   -1.6745   -3.2913 H   0  0  0  0  0
   16.0653   -4.9052   -3.2302 H   0  0  0  0  0
   17.3077   -5.6296   -1.2335 H   0  0  0  0  0
   17.2186   -4.2949    0.8535 H   0  0  0  0  0
   15.8775   -2.2104    0.9325 H   0  0  0  0  0
   14.6462   -1.4489   -1.0600 H   0  0  0  0  0
   16.1405   -2.9516   -4.5478 H   0  0  0  0  0
    4.3731    3.4191    3.3587 H   0  0  0  0  0
    0.9192    3.7999    2.5427 H   0  0  0  0  0
    0.4872    4.5673    4.1007 H   0  0  0  0  0
    1.4684    3.0778    4.0960 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  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 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 21 28  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 29 30  2  0  0  0
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 31 65  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
 32 33  2  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL471060

>  <PubChem CID>
11420551

>  <Formula>
C27H33N3O4S

>  <Molecular Weight>
495.638000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(propan-2-ylamino)benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)NC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=CC=CC=C3)O)C(=O)NS(=O)(=O)C

>  <Isomeric SMILES>
CC(C)NC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CC=CC=C3)O)C(=O)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C27H33N3O4S/c1-19(2)29-25-17-23(13-14-24(25)27(32)30-35(3,33)34)21-11-9-20(10-12-21)15-16-28-18-26(31)22-7-5-4-6-8-22/h4-14,17,19,26,28-29,31H,15-16,18H2,1-3H3,(H,30,32)/t26-/m0/s1

>  <InChI Key>
FEQQLEGJQNYEQY-SANMLTNESA-N

