
 CHEMBL469821

 69 71  0  0  0  0  0  0  0  0999 V2000
    2.6201    1.4242    4.3961 C   0  0  0  0  0
    3.2011    1.3669    2.9792 C   0  0  0  0  0
    2.2797    2.1290    2.0231 C   0  0  0  0  0
    4.6374    1.9295    2.9947 C   0  0  0  0  0
    5.3558    1.8606    1.6637 C   0  0  0  0  0
    5.5037    2.9631    0.8028 C   0  0  0  0  0
    6.0758    2.8014   -0.4635 C   0  0  0  0  0
    6.5892    1.5614   -0.8473 C   0  0  0  0  0
    6.5485    0.4541    0.0167 C   0  0  0  0  0
    5.9016    0.6247    1.2575 C   0  0  0  0  0
    7.1660   -0.8367   -0.3675 C   0  0  0  0  0
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    8.3266   -3.3053   -1.1714 C   0  0  0  0  0
    7.1582   -3.2812   -0.4030 C   0  0  0  0  0
    6.5848   -2.0658   -0.0152 C   0  0  0  0  0
    8.8734   -4.6157   -1.6845 C   0  0  0  0  0
    8.0739   -5.0822   -2.9098 C   0  0  0  0  0
    8.5226   -6.3988   -3.3750 N   0  0  0  0  0
    7.7274   -6.8270   -4.5380 C   0  0  0  0  0
    8.1017   -8.2316   -5.0801 C   0  0  0  0  0
    7.7499   -9.3508   -4.1176 C   0  0  0  0  0
    6.4610   -9.9045   -4.0588 C   0  0  0  0  0
    6.1618  -10.9199   -3.1477 C   0  0  0  0  0
    7.1426  -11.3896   -2.2775 C   0  0  0  0  0
    8.4242  -10.8462   -2.3178 C   0  0  0  0  0
    8.7262   -9.8350   -3.2315 C   0  0  0  0  0
    7.4616   -8.4616   -6.3410 O   0  0  0  0  0
    5.0666    4.3315    1.1507 C   0  0  0  0  0
    4.2440    4.9183    0.4663 O   0  0  0  0  0
    5.5783    4.9414    2.3054 N   0  0  0  0  0
    7.0640    4.7569    3.0273 S   0  0  0  0  0
    6.8907    5.1284    4.4144 O   0  0  0  0  0
    7.6686    3.4994    2.6576 O   0  0  0  0  0
    7.9974    6.0486    2.2381 C   0  0  0  0  0
    3.2422    0.8573    5.0965 H   0  0  0  0  0
    1.6116    0.9983    4.4238 H   0  0  0  0  0
    2.5594    2.4571    4.7576 H   0  0  0  0  0
    3.2257    0.3160    2.6643 H   0  0  0  0  0
    2.2667    3.2001    2.2511 H   0  0  0  0  0
    1.2515    1.7579    2.0974 H   0  0  0  0  0
    2.5942    2.0032    0.9825 H   0  0  0  0  0
    5.2367    1.3699    3.7263 H   0  0  0  0  0
    4.6114    2.9494    3.3847 H   0  0  0  0  0
    6.1423    3.6423   -1.1505 H   0  0  0  0  0
    7.0328    1.4714   -1.8372 H   0  0  0  0  0
    5.8440   -0.2152    1.9492 H   0  0  0  0  0
    8.8754    0.0384   -1.3806 H   0  0  0  0  0
    9.8432   -2.0802   -2.1063 H   0  0  0  0  0
    6.6692   -4.2108   -0.1192 H   0  0  0  0  0
    5.6571   -2.0956    0.5515 H   0  0  0  0  0
    8.8266   -5.3625   -0.8816 H   0  0  0  0  0
    9.9348   -4.5069   -1.9423 H   0  0  0  0  0
    8.1888   -4.3452   -3.7148 H   0  0  0  0  0
    7.0070   -5.1283   -2.6572 H   0  0  0  0  0
    8.4002   -7.0801   -2.6230 H   0  0  0  0  0
    7.8604   -6.1032   -5.3525 H   0  0  0  0  0
    6.6582   -6.8149   -4.2868 H   0  0  0  0  0
    9.1776   -8.2615   -5.2901 H   0  0  0  0  0
    5.6786   -9.5617   -4.7304 H   0  0  0  0  0
    5.1633  -11.3489   -3.1222 H   0  0  0  0  0
    6.9096  -12.1827   -1.5720 H   0  0  0  0  0
    9.1918  -11.2131   -1.6413 H   0  0  0  0  0
    9.7338   -9.4231   -3.2507 H   0  0  0  0  0
    6.5588   -8.1109   -6.2828 H   0  0  0  0  0
    5.1212    5.8181    2.5458 H   0  0  0  0  0
    8.0075    5.8756    1.1610 H   0  0  0  0  0
    9.0161    6.0117    2.6298 H   0  0  0  0  0
    7.5419    7.0107    2.4801 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
  4 44  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 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
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 15 50  1  0  0  0
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 17 18  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 20 58  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  2  0  0  0
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 25 26  1  0  0  0
 25 62  1  0  0  0
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 27 64  1  0  0  0
 28 65  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
 32 33  2  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469821

>  <PubChem CID>
11340895

>  <Formula>
C28H34N2O4S

>  <Molecular Weight>
494.650000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC1=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)CC1=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/C28H34N2O4S/c1-20(2)17-25-18-24(13-14-26(25)28(32)30-35(3,33)34)22-11-9-21(10-12-22)15-16-29-19-27(31)23-7-5-4-6-8-23/h4-14,18,20,27,29,31H,15-17,19H2,1-3H3,(H,30,32)/t27-/m0/s1

>  <InChI Key>
FKGYWDPSUXSSQK-MHZLTWQESA-N

