
 CHEMBL491726

 68 70  0  0  0  0  0  0  0  0999 V2000
    6.0999    0.6756    4.5285 C   0  0  0  0  0
    4.8211    0.5708    3.7013 C   0  0  0  0  0
    3.6091    0.5019    4.6275 C   0  0  0  0  0
    4.6520    1.7346    2.8837 O   0  0  0  0  0
    5.2916    1.8242    1.6765 C   0  0  0  0  0
    5.0617    2.9770    0.9091 C   0  0  0  0  0
    5.6143    3.0929   -0.3756 C   0  0  0  0  0
    6.4257    2.0786   -0.8891 C   0  0  0  0  0
    6.6984    0.9311   -0.1334 C   0  0  0  0  0
    6.1261    0.8303    1.1508 C   0  0  0  0  0
    7.5318   -0.1646   -0.6621 C   0  0  0  0  0
    8.7707    0.0780   -1.2764 C   0  0  0  0  0
    9.5570   -0.9741   -1.7620 C   0  0  0  0  0
    9.1235   -2.2969   -1.6363 C   0  0  0  0  0
    7.8925   -2.5506   -1.0226 C   0  0  0  0  0
    7.1071   -1.4990   -0.5507 C   0  0  0  0  0
    9.9410   -3.4460   -2.1721 C   0  0  0  0  0
    9.3517   -3.9863   -3.4832 C   0  0  0  0  0
    9.9793   -5.2652   -3.8413 N   0  0  0  0  0
    9.3552   -5.8203   -5.0550 C   0  0  0  0  0
    9.9061   -7.2189   -5.4392 C   0  0  0  0  0
    9.4911   -8.2821   -4.4452 C   0  0  0  0  0
    8.2518   -8.9386   -4.4706 C   0  0  0  0  0
    7.9101   -9.7764   -3.4086 C   0  0  0  0  0
    8.8430  -10.0102   -2.4129 C   0  0  0  0  0
   10.0669   -9.4484   -2.3877 N   0  0  0  0  0
   10.3573   -8.5986   -3.3973 C   0  0  0  0  0
    7.2673   -8.5971   -5.4188 N   0  0  0  0  0
    9.4539   -7.5659   -6.7587 O   0  0  0  0  0
    4.1978    4.0894    1.3690 C   0  0  0  0  0
    3.3834    4.6013    0.6148 O   0  0  0  0  0
    4.2771    4.5393    2.6966 N   0  0  0  0  0
    5.6766    4.8624    3.5461 S   0  0  0  0  0
    5.3366    4.8208    4.9516 O   0  0  0  0  0
    6.7906    4.1149    3.0112 O   0  0  0  0  0
    5.9381    6.5681    3.1137 C   0  0  0  0  0
    6.9818    0.8090    3.8949 H   0  0  0  0  0
    6.2475   -0.2245    5.1338 H   0  0  0  0  0
    6.0639    1.5429    5.1965 H   0  0  0  0  0
    4.8110   -0.3449    3.0994 H   0  0  0  0  0
    3.5132    1.4179    5.2208 H   0  0  0  0  0
    3.6759   -0.3537    5.3067 H   0  0  0  0  0
    2.6885    0.4086    4.0411 H   0  0  0  0  0
    5.4084    3.9710   -0.9843 H   0  0  0  0  0
    6.8297    2.1844   -1.8940 H   0  0  0  0  0
    6.3638   -0.0550    1.7322 H   0  0  0  0  0
    9.1461    1.0952   -1.3689 H   0  0  0  0  0
   10.5116   -0.7494   -2.2326 H   0  0  0  0  0
    7.5312   -3.5711   -0.9132 H   0  0  0  0  0
    6.1465   -1.7347   -0.0970 H   0  0  0  0  0
    9.9683   -4.2327   -1.4061 H   0  0  0  0  0
   10.9825   -3.1364   -2.3263 H   0  0  0  0  0
    9.5085   -3.2505   -4.2815 H   0  0  0  0  0
    8.2694   -4.1305   -3.3758 H   0  0  0  0  0
    9.8172   -5.9175   -3.0697 H   0  0  0  0  0
    9.5348   -5.1356   -5.8936 H   0  0  0  0  0
    8.2657   -5.8790   -4.9335 H   0  0  0  0  0
   11.0014   -7.1830   -5.4980 H   0  0  0  0  0
    6.9325  -10.2410   -3.3520 H   0  0  0  0  0
    8.6161  -10.6673   -1.5785 H   0  0  0  0  0
   11.3390   -8.1359   -3.3216 H   0  0  0  0  0
    6.6140   -9.3516   -5.6046 H   0  0  0  0  0
    7.7192   -8.2825   -6.2854 H   0  0  0  0  0
    9.8828   -6.9377   -7.3663 H   0  0  0  0  0
    3.5144    5.1575    2.9591 H   0  0  0  0  0
    6.0751    6.6461    2.0336 H   0  0  0  0  0
    6.8393    6.9109    3.6272 H   0  0  0  0  0
    5.0790    7.1549    3.4444 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 27 61  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 64  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 36  1  0  0  0
 33 35  2  0  0  0
 33 34  2  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL491726

>  <PubChem CID>
44565908

>  <Formula>
C26H32N4O5S

>  <Molecular Weight>
512.625000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-(4-aminopyridin-3-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)OC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=C(C=CN=C3)N)O)C(=O)NS(=O)(=O)C

>  <Isomeric SMILES>
CC(C)OC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=C(C=CN=C3)N)O)C(=O)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C26H32N4O5S/c1-17(2)35-25-14-20(8-9-21(25)26(32)30-36(3,33)34)19-6-4-18(5-7-19)10-12-29-16-24(31)22-15-28-13-11-23(22)27/h4-9,11,13-15,17,24,29,31H,10,12,16H2,1-3H3,(H2,27,28)(H,30,32)/t24-/m0/s1

>  <InChI Key>
ZOEWKLNYTOCOCA-DEOSSOPVSA-N

