
 CHEMBL1221545

 63 66  0  0  0  0  0  0  0  0999 V2000
    5.5349    0.5651    4.5314 C   0  0  0  0  0
    5.1118    0.7099    3.1824 O   0  0  0  0  0
    5.3874    1.8921    2.5360 C   0  0  0  0  0
    5.6422    3.0647    3.2796 C   0  0  0  0  0
    5.9040    4.2780    2.6539 C   0  0  0  0  0
    5.8870    4.3410    1.2743 C   0  0  0  0  0
    5.6118    3.1899    0.5266 C   0  0  0  0  0
    5.3737    1.9180    1.1071 C   0  0  0  0  0
    5.0984    0.8041    0.2577 N   0  0  0  0  0
    5.0378   -0.5451    0.8723 C   0  0  0  0  0
    4.7188   -1.6851   -0.1266 C   0  0  0  0  0
    5.4958   -1.6887   -1.3844 N   0  0  0  0  0
    5.3145   -0.3545   -1.9825 C   0  0  0  0  0
    5.7196    0.8387   -1.0905 C   0  0  0  0  0
    6.9019   -2.0447   -1.1401 C   0  0  0  0  0
    7.7477   -2.1842   -2.4158 C   0  0  0  0  0
    7.1918   -3.2173   -3.3996 C   0  0  0  0  0
    8.0446   -3.2870   -4.6649 C   0  0  0  0  0
    7.4324   -4.2292   -5.6018 N   0  0  0  0  0
    8.2260   -4.6005   -7.0374 S   0  0  0  0  0
    9.5404   -5.1021   -6.6973 O   0  0  0  0  0
    7.2966   -5.3566   -7.8447 O   0  0  0  0  0
    8.4177   -3.0078   -7.7990 C   0  0  0  0  0
    9.6965   -2.5060   -8.0543 C   0  0  0  0  0
    9.8500   -1.2169   -8.5855 C   0  0  0  0  0
   11.1223   -0.6828   -8.8421 C   0  0  0  0  0
   11.2633    0.6104   -9.3475 C   0  0  0  0  0
   10.1357    1.3848   -9.6037 C   0  0  0  0  0
    8.8623    0.8649   -9.3651 C   0  0  0  0  0
    8.7011   -0.4346   -8.8592 C   0  0  0  0  0
    7.4248   -0.9706   -8.6191 C   0  0  0  0  0
    7.2796   -2.2560   -8.0963 C   0  0  0  0  0
    5.4305   -0.4909    4.7993 H   0  0  0  0  0
    4.8935    1.1399    5.2068 H   0  0  0  0  0
    6.5888    0.8360    4.6538 H   0  0  0  0  0
    5.6243    3.0638    4.3644 H   0  0  0  0  0
    6.0995    5.1693    3.2431 H   0  0  0  0  0
    6.0693    5.2848    0.7673 H   0  0  0  0  0
    5.5731    3.3379   -0.5466 H   0  0  0  0  0
    4.2225   -0.5831    1.6022 H   0  0  0  0  0
    5.9905   -0.7713    1.3666 H   0  0  0  0  0
    4.8271   -2.6515    0.3824 H   0  0  0  0  0
    3.6545   -1.6211   -0.3919 H   0  0  0  0  0
    5.8369   -0.2866   -2.9430 H   0  0  0  0  0
    4.2513   -0.2452   -2.2397 H   0  0  0  0  0
    6.8114    0.8785   -0.9945 H   0  0  0  0  0
    5.3930    1.7212   -1.6486 H   0  0  0  0  0
    6.9326   -3.0132   -0.6241 H   0  0  0  0  0
    7.3946   -1.3259   -0.4751 H   0  0  0  0  0
    8.7629   -2.4812   -2.1237 H   0  0  0  0  0
    7.8485   -1.2112   -2.9106 H   0  0  0  0  0
    6.1622   -2.9598   -3.6761 H   0  0  0  0  0
    7.1534   -4.2040   -2.9218 H   0  0  0  0  0
    9.0620   -3.6065   -4.4175 H   0  0  0  0  0
    8.0880   -2.2916   -5.1178 H   0  0  0  0  0
    6.4181   -4.2589   -5.6814 H   0  0  0  0  0
   10.5726   -3.1116   -7.8303 H   0  0  0  0  0
   12.0167   -1.2711   -8.6484 H   0  0  0  0  0
   12.2549    1.0127   -9.5395 H   0  0  0  0  0
   10.2459    2.3938   -9.9930 H   0  0  0  0  0
    7.9944    1.4860   -9.5755 H   0  0  0  0  0
    6.5335   -0.3857   -8.8367 H   0  0  0  0  0
    6.2850   -2.6573   -7.9152 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 32  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1221545

>  <PubChem CID>
49864336

>  <Formula>
C25H31N3O3S

>  <Molecular Weight>
453.601000

>  <IUPAC Name>
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNS(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNS(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C25H31N3O3S/c1-31-25-11-5-4-10-24(25)28-18-16-27(17-19-28)15-7-6-14-26-32(29,30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20,26H,6-7,14-19H2,1H3

>  <InChI Key>
AUMIZIKCBYPWJM-UHFFFAOYSA-N

