
 CHEMBL321957

 74 76  0  0  0  0  0  0  0  0999 V2000
    5.9872    0.7044   -1.3450 C   0  0  0  0  0
    5.4411    1.2194   -0.0218 C   0  0  0  0  0
    4.6534    2.5253   -0.1526 C   0  0  0  0  0
    5.5207    3.7043   -0.5994 C   0  0  0  0  0
    4.7216    5.0101   -0.6318 C   0  0  0  0  0
    5.5544    6.1792   -1.1531 C   0  0  0  0  0
    6.6602    6.4164   -0.2663 O   0  0  0  0  0
    7.9083    6.3012   -0.7942 C   0  0  0  0  0
    8.1415    6.0113   -1.9566 O   0  0  0  0  0
    8.8103    6.5470    0.2038 N   0  0  0  0  0
   10.2123    6.5754    0.1198 C   0  0  0  0  0
   10.9130    6.4611   -1.0829 C   0  0  0  0  0
   12.3098    6.5050   -1.0970 C   0  0  0  0  0
   13.0170    6.6022    0.1017 C   0  0  0  0  0
   12.3312    6.7532    1.3076 C   0  0  0  0  0
   10.9315    6.7476    1.3111 C   0  0  0  0  0
   14.7940    6.5961    0.0729 S   0  0  0  0  0
   15.2266    7.4703   -0.9925 O   0  0  0  0  0
   15.2520    6.7955    1.4337 O   0  0  0  0  0
   15.1761    4.9765   -0.2890 N   0  0  0  0  0
   15.3938    4.6474   -1.6587 C   0  0  0  0  0
   16.6374    4.8795   -2.2443 C   0  0  0  0  0
   16.8083    4.6800   -3.6152 C   0  0  0  0  0
   15.7352    4.2605   -4.4135 C   0  0  0  0  0
   14.5006    3.9917   -3.8076 C   0  0  0  0  0
   14.3356    4.1767   -2.4335 C   0  0  0  0  0
   15.9131    4.1095   -5.9073 C   0  0  0  0  0
   16.1121    2.6556   -6.3570 C   0  0  0  0  0
   17.3668    2.0887   -5.8576 N   0  0  0  0  0
   17.6000    0.7044   -6.3061 C   0  0  0  0  0
   16.5629   -0.3373   -5.8115 C   0  0  0  0  0
   16.8343   -1.7230   -6.3340 C   0  0  0  0  0
   17.9768   -2.4338   -5.9796 C   0  0  0  0  0
   18.2805   -3.6688   -6.4442 N   0  0  0  0  0
   17.3917   -4.2369   -7.2863 C   0  0  0  0  0
   16.2183   -3.6256   -7.6924 C   0  0  0  0  0
   15.9408   -2.3498   -7.2107 C   0  0  0  0  0
   16.5474   -0.3751   -4.3837 O   0  0  0  0  0
    6.4994   -0.2510   -1.1934 H   0  0  0  0  0
    6.7107    1.3987   -1.7818 H   0  0  0  0  0
    5.1796    0.5457   -2.0666 H   0  0  0  0  0
    6.2680    1.3540    0.6853 H   0  0  0  0  0
    4.7814    0.4542    0.4044 H   0  0  0  0  0
    4.2079    2.7569    0.8230 H   0  0  0  0  0
    3.8230    2.3862   -0.8555 H   0  0  0  0  0
    5.9286    3.5135   -1.5980 H   0  0  0  0  0
    6.3705    3.8056    0.0859 H   0  0  0  0  0
    4.3719    5.2380    0.3822 H   0  0  0  0  0
    3.8375    4.8900   -1.2688 H   0  0  0  0  0
    4.9443    7.0888   -1.1566 H   0  0  0  0  0
    5.8641    5.9924   -2.1870 H   0  0  0  0  0
    8.3807    6.7033    1.1047 H   0  0  0  0  0
   10.4014    6.3526   -2.0346 H   0  0  0  0  0
   12.8321    6.4601   -2.0494 H   0  0  0  0  0
   12.8707    6.8799    2.2440 H   0  0  0  0  0
   10.4142    6.8701    2.2599 H   0  0  0  0  0
   15.8865    4.6537    0.3686 H   0  0  0  0  0
   17.4692    5.2534   -1.6540 H   0  0  0  0  0
   17.7785    4.8833   -4.0652 H   0  0  0  0  0
   13.6519    3.6613   -4.4034 H   0  0  0  0  0
   13.3702    3.9718   -1.9784 H   0  0  0  0  0
   16.7504    4.7298   -6.2519 H   0  0  0  0  0
   15.0217    4.5149   -6.4044 H   0  0  0  0  0
   16.1191    2.6335   -7.4532 H   0  0  0  0  0
   15.2540    2.0672   -6.0167 H   0  0  0  0  0
   17.4092    2.1432   -4.8401 H   0  0  0  0  0
   18.5927    0.4297   -5.9275 H   0  0  0  0  0
   17.6711    0.6833   -7.4005 H   0  0  0  0  0
   15.5574   -0.0461   -6.1333 H   0  0  0  0  0
   18.7048   -2.0190   -5.2868 H   0  0  0  0  0
   17.6538   -5.2316   -7.6351 H   0  0  0  0  0
   15.5350   -4.1300   -8.3664 H   0  0  0  0  0
   15.0238   -1.8535   -7.5183 H   0  0  0  0  0
   16.2329    0.4959   -4.0879 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 13 14  2  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 55  1  0  0  0
 16 56  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 60  1  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 38  1  0  0  0
 31 32  1  0  0  0
 31 69  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 70  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 71  1  0  0  0
 36 37  2  0  0  0
 36 72  1  0  0  0
 37 73  1  0  0  0
 38 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL321957

>  <PubChem CID>
44335589

>  <Formula>
C28H36N4O5S

>  <Molecular Weight>
540.679000

>  <IUPAC Name>
hexyl N-[4-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCOC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CCNCC(C3=CN=CC=C3)O

>  <Isomeric SMILES>
CCCCCCOC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CCNC[C@@H](C3=CN=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C28H36N4O5S/c1-2-3-4-5-19-37-28(34)31-24-12-14-26(15-13-24)38(35,36)32-25-10-8-22(9-11-25)16-18-30-21-27(33)23-7-6-17-29-20-23/h6-15,17,20,27,30,32-33H,2-5,16,18-19,21H2,1H3,(H,31,34)/t27-/m0/s1

>  <InChI Key>
AQJAFHZELYBXMJ-MHZLTWQESA-N

