
 CHEMBL2261203

 76 79  0  0  0  0  0  0  0  0999 V2000
    2.9979    1.3466    0.4540 C   0  0  0  0  0
    3.4853    1.8161   -0.9079 C   0  0  0  0  0
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   12.7095   12.4262   -4.4541 N   0  0  0  0  0
   11.1694   11.9677   -4.9876 S   0  0  0  0  0
   10.9207   12.7256   -6.1949 O   0  0  0  0  0
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    9.9269   12.5235   -3.8462 C   0  0  0  0  0
    8.7386   11.9544   -3.4268 C   0  0  0  0  0
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    8.7083   13.9550   -2.2507 C   0  0  0  0  0
   10.1575   14.0718   -3.1538 S   0  0  0  0  0
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    3.1490    0.2674    0.5561 H   0  0  0  0  0
    1.9309    1.5450    0.5842 H   0  0  0  0  0
    3.5307    1.8446    1.2694 H   0  0  0  0  0
    2.8919    1.3492   -1.7018 H   0  0  0  0  0
    4.5139    1.4768   -1.0549 H   0  0  0  0  0
    1.6276    3.1216   -2.1457 H   0  0  0  0  0
    2.4011    4.7005   -2.1986 H   0  0  0  0  0
    0.9551    3.5339    0.2379 H   0  0  0  0  0
    0.3918    4.8438   -0.8059 H   0  0  0  0  0
    1.8120    5.0781    0.2276 H   0  0  0  0  0
    5.4918    2.8156    0.6254 H   0  0  0  0  0
    6.2463    4.3670    0.4161 H   0  0  0  0  0
    6.8000    4.0520   -3.4473 H   0  0  0  0  0
    8.5916    5.6000   -4.1619 H   0  0  0  0  0
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    8.4572    2.8975    1.1204 H   0  0  0  0  0
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   12.2590    6.0528   -0.6615 H   0  0  0  0  0
   12.3775    5.7256    1.0598 H   0  0  0  0  0
   10.4865    7.8288   -0.1544 H   0  0  0  0  0
   11.3642    7.3922    2.7619 H   0  0  0  0  0
    9.7811    6.9522    2.1012 H   0  0  0  0  0
   10.2394    8.6371    2.1872 H   0  0  0  0  0
   12.8168    8.2593   -0.4867 H   0  0  0  0  0
   11.7429   10.0817    1.5549 H   0  0  0  0  0
   11.2443   10.0953   -0.1329 H   0  0  0  0  0
   14.1481   10.4967    0.8307 H   0  0  0  0  0
   12.2681   12.3113   -1.8114 H   0  0  0  0  0
   14.5760   10.6032   -5.0214 H   0  0  0  0  0
   15.7172    9.1216   -3.4105 H   0  0  0  0  0
   15.1552    9.2198   -1.0088 H   0  0  0  0  0
   13.2726   12.6592   -5.2726 H   0  0  0  0  0
    8.3963   10.9876   -3.7791 H   0  0  0  0  0
    7.0831   12.5278   -2.0519 H   0  0  0  0  0
    8.4133   14.7594   -1.5907 H   0  0  0  0  0
   12.8390   12.1199    1.5767 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2261203

>  <PubChem CID>
76319327

>  <Formula>
C29H36N4O5S2

>  <Molecular Weight>
584.750000

>  <IUPAC Name>
N,N-diethyl-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl]oxy]acetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN(CC)C(=O)COC1=CC=CC2=C1NC=C2CC(C)NCC(C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CS4)O

>  <Isomeric SMILES>
CCN(CC)C(=O)COC1=CC=CC2=C1NC=C2C[C@@H](C)NC[C@@H](C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CS4)O

>  <InChI Std. ID>
InChI=1S/C29H36N4O5S2/c1-4-33(5-2)27(35)19-38-26-12-7-11-24-22(17-31-29(24)26)15-20(3)30-18-25(34)21-9-6-10-23(16-21)32-40(36,37)28-13-8-14-39-28/h6-14,16-17,20,25,30-32,34H,4-5,15,18-19H2,1-3H3/t20-,25+/m1/s1

>  <InChI Key>
ABZONQSYSVGCDW-NLFFAJNJSA-N

