
 CHEMBL541541

 58 59  0  0  0  0  0  0  0  0999 V2000
    5.6043    4.0830   -0.9623 C   0  0  0  0  0
    5.5398    2.9523    0.0763 C   0  0  0  0  0
    6.8273    2.9222    0.8809 C   0  0  0  0  0
    7.1963    4.0135    1.6902 C   0  0  0  0  0
    8.3855    3.9776    2.4234 C   0  0  0  0  0
    9.2173    2.8546    2.3557 C   0  0  0  0  0
    8.8572    1.7677    1.5574 C   0  0  0  0  0
    7.6697    1.7971    0.8219 C   0  0  0  0  0
    4.3680    3.1367    0.9563 N   0  0  0  0  0
    4.1338    1.9680    1.8234 C   0  0  0  0  0
    2.8839    2.1837    2.7059 C   0  0  0  0  0
    2.5409    0.9063    3.5284 C   0  0  0  0  0
    3.6221    0.3243    4.4276 C   0  0  0  0  0
    4.1146   -0.9697    4.1669 C   0  0  0  0  0
    5.0765   -1.5457    5.0034 C   0  0  0  0  0
    5.5586   -0.8406    6.1063 C   0  0  0  0  0
    5.0789    0.4412    6.3769 C   0  0  0  0  0
    4.1146    1.0208    5.5481 C   0  0  0  0  0
    3.0470    3.3998    3.5155 N   0  0  0  0  0
    1.5725    3.8698    4.4009 S   0  0  0  0  0
    1.6796    3.2318    5.7937 O   0  0  0  0  0
    1.7946    5.3493    4.7467 O   0  0  0  0  0
   -0.0591    3.6407    3.6828 C   0  0  0  0  0
   -0.9279    2.6683    4.1969 C   0  0  0  0  0
   -2.2113    2.5178    3.6606 C   0  0  0  0  0
   -2.6350    3.3402    2.6065 C   0  0  0  0  0
   -1.7616    4.3089    2.0900 C   0  0  0  0  0
   -0.4783    4.4578    2.6268 C   0  0  0  0  0
   -3.9398    3.1988    2.0713 N   0  0  0  0  0
   -0.5206   -1.0679    4.8544 Cl  0  0  0  0  0
    4.6866    4.0824   -1.5873 H   0  0  0  0  0
    6.4777    3.9342   -1.6335 H   0  0  0  0  0
    5.6927    5.0761   -0.4738 H   0  0  0  0  0
    5.4248    2.0044   -0.4973 H   0  0  0  0  0
    6.5620    4.8884    1.7534 H   0  0  0  0  0
    8.6658    4.8192    3.0420 H   0  0  0  0  0
   10.1377    2.8299    2.9238 H   0  0  0  0  0
    9.5029    0.8987    1.5067 H   0  0  0  0  0
    7.4061    0.9464    0.2058 H   0  0  0  0  0
    3.5196    3.2555    0.3537 H   0  0  0  0  0
    3.9846    1.0601    1.1960 H   0  0  0  0  0
    5.0135    1.8005    2.4819 H   0  0  0  0  0
    2.0213    2.3558    2.0234 H   0  0  0  0  0
    2.2614    0.1333    2.7790 H   0  0  0  0  0
    1.6306    1.0793    4.1347 H   0  0  0  0  0
    3.7478   -1.5379    3.3214 H   0  0  0  0  0
    5.4435   -2.5432    4.7981 H   0  0  0  0  0
    6.2994   -1.2893    6.7555 H   0  0  0  0  0
    5.4486    0.9850    7.2374 H   0  0  0  0  0
    3.7545    1.9992    5.8002 H   0  0  0  0  0
    3.8827    3.3668    4.1381 H   0  0  0  0  0
   -0.6163    2.0355    5.0167 H   0  0  0  0  0
   -2.8769    1.7673    4.0695 H   0  0  0  0  0
   -2.0777    4.9509    1.2778 H   0  0  0  0  0
    0.1855    5.2140    2.2283 H   0  0  0  0  0
   -4.2595    3.8067    1.3032 H   0  0  0  0  0
   -4.5890    2.4942    2.4519 H   0  0  0  0  0
    0.5662   -1.0520    5.6977 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541541

>  <PubChem CID>
45264301

>  <Formula>
C23H28ClN3O2S

>  <Molecular Weight>
446.006000

>  <IUPAC Name>
4-amino-N-[1-phenyl-3-(1-phenylethylamino)propan-2-yl]benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NCC(CC2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)N.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC=C1)NCC(CC2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)N.Cl

>  <InChI Std. ID>
InChI=1S/C23H27N3O2S.ClH/c1-18(20-10-6-3-7-11-20)25-17-22(16-19-8-4-2-5-9-19)26-29(27,28)23-14-12-21(24)13-15-23;/h2-15,18,22,25-26H,16-17,24H2,1H3;1H

>  <InChI Key>
LJEFBWFGKRPGAM-UHFFFAOYSA-N

