
 137403-12-4

 50 53  0  0  0  0  0  0  0  0999 V2000
    5.2168    3.8083    5.4864 C   0  0  0  0  0
    6.9184    4.3239    5.5553 S   0  0  0  0  0
    7.1420    5.3591    4.5721 O   0  0  0  0  0
    7.2546    4.5293    6.9489 O   0  0  0  0  0
    7.7197    2.9003    5.1081 N   0  0  0  0  0
    8.0720    2.7648    3.7334 C   0  0  0  0  0
    7.1435    2.2485    2.8326 C   0  0  0  0  0
    7.4604    2.1685    1.4755 C   0  0  0  0  0
    8.7056    2.6160    1.0065 C   0  0  0  0  0
    9.6288    3.1386    1.9263 C   0  0  0  0  0
    9.3106    3.2188    3.2839 C   0  0  0  0  0
    9.0552    2.5139   -0.4608 C   0  0  0  0  0
    9.6391    1.1616   -0.6391 C   0  0  0  0  0
   10.9562    0.9248   -0.5516 N   0  0  0  0  0
   11.0396   -0.4589   -0.7162 O   0  0  0  0  0
    9.7629   -0.9114   -0.9091 C   0  0  0  0  0
    8.8694    0.0543   -0.9067 N   0  0  0  0  0
    9.5861   -2.3487   -1.0747 C   0  0  0  0  0
    8.3637   -2.8391   -1.5703 C   0  0  0  0  0
    8.1596   -4.2282   -1.7133 C   0  0  0  0  0
    9.1896   -5.0914   -1.3433 C   0  0  0  0  0
   10.4169   -4.6395   -0.8500 C   0  0  0  0  0
   10.5958   -3.2565   -0.7264 C   0  0  0  0  0
    8.7409   -6.3732   -1.5591 N   0  0  0  0  0
    7.4701   -6.3506   -2.0660 C   0  0  0  0  0
    7.0723   -5.0328   -2.1840 C   0  0  0  0  0
    5.7575   -4.5468   -2.7122 C   0  0  0  0  0
    5.8032   -4.3048   -4.2260 C   0  0  0  0  0
    4.5142   -3.8366   -4.7375 N   0  0  0  0  0
    5.0849    2.9304    6.1215 H   0  0  0  0  0
    4.9472    3.5919    4.4520 H   0  0  0  0  0
    4.6024    4.6307    5.8597 H   0  0  0  0  0
    8.4840    2.7357    5.7662 H   0  0  0  0  0
    6.1796    1.8872    3.1765 H   0  0  0  0  0
    6.7341    1.7446    0.7841 H   0  0  0  0  0
   10.6035    3.4871    1.5893 H   0  0  0  0  0
   10.0303    3.6475    3.9753 H   0  0  0  0  0
    9.7609    3.3010   -0.7492 H   0  0  0  0  0
    8.1595    2.6399   -1.0794 H   0  0  0  0  0
    7.5689   -2.1482   -1.8437 H   0  0  0  0  0
   11.2053   -5.3291   -0.5657 H   0  0  0  0  0
   11.5456   -2.8976   -0.3323 H   0  0  0  0  0
    9.2783   -7.2079   -1.3698 H   0  0  0  0  0
    6.9562   -7.2729   -2.3026 H   0  0  0  0  0
    5.4724   -3.6224   -2.1945 H   0  0  0  0  0
    4.9802   -5.2858   -2.4776 H   0  0  0  0  0
    6.0798   -5.2283   -4.7484 H   0  0  0  0  0
    6.5692   -3.5580   -4.4645 H   0  0  0  0  0
    3.8059   -4.5532   -4.5829 H   0  0  0  0  0
    4.5817   -3.7185   -5.7481 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
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 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
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 16 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
 27 28  1  0  0  0
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 29 50  1  0  0  0
M  END

>  <Chemical Name>
137403-12-4

>  <PubChem CID>
132059

>  <Formula>
C20H21N5O3S

>  <Molecular Weight>
411.480000

>  <IUPAC Name>
N-[4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC4=C(C=C3)NC=C4CCN

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC4=C(C=C3)NC=C4CCN

>  <InChI Std. ID>
InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3

>  <InChI Key>
HKXMQLISPYELRD-UHFFFAOYSA-N

