
 CHEMBL200248

 53 54  0  0  0  0  0  0  0  0999 V2000
    4.4207   -0.7177   -1.9068 C   0  0  0  0  0
    3.6160   -0.3507   -0.6412 C   0  0  0  0  0
    2.1233   -0.5473   -0.9859 C   0  0  0  0  0
    4.0410   -1.3142    0.5145 C   0  0  0  0  0
    3.3135   -1.1621    1.8344 C   0  0  0  0  0
    3.7822   -0.2799    2.8177 C   0  0  0  0  0
    3.1035   -0.1383    4.0294 C   0  0  0  0  0
    1.9523   -0.8815    4.2759 C   0  0  0  0  0
    1.4804   -1.7695    3.3122 C   0  0  0  0  0
    2.1582   -1.9115    2.0996 C   0  0  0  0  0
    3.7653    1.0879   -0.3200 N   0  0  0  0  0
    5.1433    1.5644   -0.1323 C   0  0  0  0  0
    5.1708    3.0674    0.2156 C   0  0  0  0  0
    4.6293    3.9213   -0.9449 C   0  0  0  0  0
    4.8697    5.3082   -0.6672 O   0  0  0  0  0
    4.4212    6.2191   -1.5840 C   0  0  0  0  0
    3.9554    5.8782   -2.8606 C   0  0  0  0  0
    3.5255    6.8618   -3.7575 C   0  0  0  0  0
    3.5532    8.2035   -3.3909 C   0  0  0  0  0
    4.0120    8.5629   -2.1276 C   0  0  0  0  0
    4.4496    7.5770   -1.2302 C   0  0  0  0  0
    5.0030    8.0961    0.3778 S   0  0  0  0  0
    5.0756    9.5482    0.3567 O   0  0  0  0  0
    4.1818    7.4278    1.3658 O   0  0  0  0  0
    6.6759    7.5195    0.5132 C   0  0  0  0  0
    4.4389    3.2763    1.4317 O   0  0  0  0  0
    5.5010   -0.6983   -1.7269 H   0  0  0  0  0
    4.2019   -0.0304   -2.7327 H   0  0  0  0  0
    4.1718   -1.7290   -2.2496 H   0  0  0  0  0
    1.8359    0.0479   -1.8616 H   0  0  0  0  0
    1.4649   -0.2462   -0.1637 H   0  0  0  0  0
    1.9078   -1.5964   -1.2198 H   0  0  0  0  0
    5.1192   -1.2208    0.7026 H   0  0  0  0  0
    3.9134   -2.3529    0.1769 H   0  0  0  0  0
    4.6811    0.3087    2.6543 H   0  0  0  0  0
    3.4765    0.5542    4.7799 H   0  0  0  0  0
    1.4249   -0.7697    5.2194 H   0  0  0  0  0
    0.5836   -2.3523    3.5044 H   0  0  0  0  0
    1.7741   -2.6110    1.3607 H   0  0  0  0  0
    3.2541    1.2697    0.5505 H   0  0  0  0  0
    5.7374    1.4138   -1.0390 H   0  0  0  0  0
    5.6229    1.0155    0.6831 H   0  0  0  0  0
    6.2037    3.3651    0.4294 H   0  0  0  0  0
    3.5500    3.7643   -1.0590 H   0  0  0  0  0
    5.1600    3.6376   -1.8612 H   0  0  0  0  0
    3.9103    4.8472   -3.2005 H   0  0  0  0  0
    3.1646    6.5761   -4.7421 H   0  0  0  0  0
    3.2113    8.9670   -4.0858 H   0  0  0  0  0
    4.0171    9.6152   -1.8469 H   0  0  0  0  0
    6.7059    6.4317    0.5378 H   0  0  0  0  0
    7.0873    7.9114    1.4461 H   0  0  0  0  0
    7.2523    7.9076   -0.3296 H   0  0  0  0  0
    3.5373    3.5572    1.1942 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 11  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 26  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL200248

>  <PubChem CID>
44405904

>  <Formula>
C20H27NO4S

>  <Molecular Weight>
377.499000

>  <IUPAC Name>
(2S)-1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-(2-methylsulfonylphenoxy)propan-2-ol

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CC1=CC=CC=C1)NCC(COC2=CC=CC=C2S(=O)(=O)C)O

>  <Isomeric SMILES>
CC(C)(CC1=CC=CC=C1)NC[C@@H](COC2=CC=CC=C2S(=O)(=O)C)O

>  <InChI Std. ID>
InChI=1S/C20H27NO4S/c1-20(2,13-16-9-5-4-6-10-16)21-14-17(22)15-25-18-11-7-8-12-19(18)26(3,23)24/h4-12,17,21-22H,13-15H2,1-3H3/t17-/m0/s1

>  <InChI Key>
BDLZLBCJXJHQCP-KRWDZBQOSA-N

