
 CHEMBL102611

 63 65  0  0  0  0  0  0  0  0999 V2000
    2.5970    0.3116   -2.5331 C   0  0  0  0  0
    3.2460    0.2267   -1.2687 O   0  0  0  0  0
    3.7357    1.4408   -0.8275 C   0  0  0  0  0
    3.6237    2.5372   -1.6028 N   0  0  0  0  0
    4.1074    3.6978   -1.1003 C   0  0  0  0  0
    4.7072    3.8160    0.1562 C   0  0  0  0  0
    4.8292    2.6395    0.9124 C   0  0  0  0  0
    4.3333    1.4379    0.4189 C   0  0  0  0  0
    5.1854    5.1529    0.7125 C   0  0  0  0  0
    4.3723    5.5575    1.9769 C   0  0  0  0  0
    2.8807    5.7095    1.7690 C   0  0  0  0  0
    2.0109    4.6507    2.0647 C   0  0  0  0  0
    0.6327    4.7976    1.9039 C   0  0  0  0  0
    0.1087    6.0067    1.4529 C   0  0  0  0  0
    0.9636    7.0650    1.1511 C   0  0  0  0  0
    2.3441    6.9170    1.3020 C   0  0  0  0  0
    6.6445    5.0483    0.9938 N   0  0  0  0  0
    7.2625    6.3456    1.3442 C   0  0  0  0  0
    8.7852    6.1642    1.5691 C   0  0  0  0  0
    9.4409    7.4471    2.0343 C   0  0  0  0  0
    9.9038    8.3740    1.0862 C   0  0  0  0  0
   10.4683    9.5803    1.5027 C   0  0  0  0  0
   10.5913    9.8666    2.8645 C   0  0  0  0  0
   10.1440    8.9608    3.8178 C   0  0  0  0  0
    9.5674    7.7570    3.4005 C   0  0  0  0  0
   11.1476   11.0621    3.2324 O   0  0  0  0  0
   11.0000   10.4966    0.5352 N   0  0  0  0  0
   12.6263   10.2496    0.0997 S   0  0  0  0  0
   13.1052   11.5379   -0.3608 O   0  0  0  0  0
   13.3235    9.5145    1.1314 O   0  0  0  0  0
   12.4509    9.2091   -1.3290 C   0  0  0  0  0
    8.9889    5.1224    2.5293 O   0  0  0  0  0
    4.0388    4.8336   -1.8856 O   0  0  0  0  0
    3.4103    4.6140   -3.1452 C   0  0  0  0  0
    2.2382   -0.6901   -2.7903 H   0  0  0  0  0
    3.2944    0.6257   -3.3172 H   0  0  0  0  0
    1.7269    0.9754   -2.4900 H   0  0  0  0  0
    5.2998    2.6607    1.8925 H   0  0  0  0  0
    4.4045    0.5230    0.9952 H   0  0  0  0  0
    5.0491    5.9329   -0.0465 H   0  0  0  0  0
    4.7305    6.5206    2.3622 H   0  0  0  0  0
    4.5486    4.8432    2.7926 H   0  0  0  0  0
    2.3994    3.7020    2.4267 H   0  0  0  0  0
   -0.0309    3.9688    2.1365 H   0  0  0  0  0
   -0.9654    6.1236    1.3390 H   0  0  0  0  0
    0.5533    8.0096    0.8035 H   0  0  0  0  0
    2.9943    7.7564    1.0680 H   0  0  0  0  0
    7.0860    4.7058    0.1361 H   0  0  0  0  0
    6.8271    6.7143    2.2785 H   0  0  0  0  0
    7.0816    7.0885    0.5590 H   0  0  0  0  0
    9.2642    5.8273    0.6413 H   0  0  0  0  0
    9.8118    8.1634    0.0258 H   0  0  0  0  0
   10.2290    9.1698    4.8796 H   0  0  0  0  0
    9.2192    7.0483    4.1515 H   0  0  0  0  0
   11.4363   10.9861    4.1582 H   0  0  0  0  0
   10.9441   11.4585    0.8865 H   0  0  0  0  0
   12.0562    8.2385   -1.0223 H   0  0  0  0  0
   13.4431    9.0747   -1.7677 H   0  0  0  0  0
   11.7913    9.6947   -2.0492 H   0  0  0  0  0
    8.2683    4.4842    2.3558 H   0  0  0  0  0
    2.3559    4.3473   -3.0172 H   0  0  0  0  0
    3.9405    3.8561   -3.7334 H   0  0  0  0  0
    3.4529    5.5519   -3.7062 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 32  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 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
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 24 25  2  0  0  0
 24 53  1  0  0  0
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 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL102611

>  <PubChem CID>
44333757

>  <Formula>
C24H29N3O6S

>  <Molecular Weight>
487.571000

>  <IUPAC Name>
N-[5-[(1R)-2-[[(1R)-1-(2,6-dimethoxypyridin-3-yl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=NC(=C(C=C1)C(CC2=CC=CC=C2)NCC(C3=CC(=C(C=C3)O)NS(=O)(=O)C)O)OC

>  <Isomeric SMILES>
COC1=NC(=C(C=C1)[C@@H](CC2=CC=CC=C2)NC[C@@H](C3=CC(=C(C=C3)O)NS(=O)(=O)C)O)OC

>  <InChI Std. ID>
InChI=1S/C24H29N3O6S/c1-32-23-12-10-18(24(26-23)33-2)19(13-16-7-5-4-6-8-16)25-15-22(29)17-9-11-21(28)20(14-17)27-34(3,30)31/h4-12,14,19,22,25,27-29H,13,15H2,1-3H3/t19-,22+/m1/s1

>  <InChI Key>
AACCKHROFFBPIY-KNQAVFIVSA-N

