
 CHEMBL555417

 63 64  0  0  0  0  0  0  0  0999 V2000
   14.5495   -8.3086   -0.0643 C   0  0  0  0  0
   13.3837   -7.3675   -0.1506 C   0  0  0  0  0
   12.6995   -6.9669    1.0085 C   0  0  0  0  0
   11.6110   -6.0943    0.9162 C   0  0  0  0  0
   11.1970   -5.6149   -0.3330 C   0  0  0  0  0
   11.8795   -6.0095   -1.4899 C   0  0  0  0  0
   12.9686   -6.8826   -1.4000 C   0  0  0  0  0
    9.7949   -4.4994   -0.4556 S   0  0  0  0  0
    9.1253   -4.1775    0.8902 O   0  0  0  0  0
    8.6420   -5.1757   -1.2132 O   0  0  0  0  0
   10.0181   -2.9458   -1.2945 N   0  0  0  0  0
   10.6007   -1.8956   -0.4338 C   0  0  0  0  0
   10.5532   -0.5279   -1.1724 C   0  0  0  0  0
    9.1949    0.1219   -1.3861 C   0  0  0  0  0
    9.1500    1.3185   -2.1246 C   0  0  0  0  0
    7.9366    1.9751   -2.3456 C   0  0  0  0  0
    6.7522    1.4495   -1.8286 C   0  0  0  0  0
    6.7790    0.2669   -1.0870 C   0  0  0  0  0
    7.9900   -0.3972   -0.8616 C   0  0  0  0  0
   12.0710   -2.2578   -0.1085 C   0  0  0  0  0
   12.7161   -1.1999    0.6848 N   0  0  0  0  0
   14.1051   -1.4961    1.0891 C   0  0  0  0  0
   15.0245   -1.7989   -0.1094 C   0  0  0  0  0
   14.6540   -0.2983    1.8422 C   0  0  0  0  0
   15.1189   -0.4352    3.1631 C   0  0  0  0  0
   15.6352    0.6822    3.8576 C   0  0  0  0  0
   15.6731    1.9271    3.2188 C   0  0  0  0  0
   15.2084    2.0675    1.9107 C   0  0  0  0  0
   14.7023    0.9642    1.2237 C   0  0  0  0  0
   16.1030    0.5965    5.1313 O   0  0  0  0  0
   16.1445   -0.5548    5.8904 C   0  0  0  0  0
    0.7995   -0.1486   -0.4939 Cl  0  0  0  0  0
   14.3320   -9.2259   -0.6513 H   0  0  0  0  0
   14.7584   -8.6069    0.9853 H   0  0  0  0  0
   15.4569   -7.8199   -0.4773 H   0  0  0  0  0
   13.0070   -7.3311    1.9810 H   0  0  0  0  0
   11.0901   -5.7936    1.8157 H   0  0  0  0  0
   11.5656   -5.6418   -2.4587 H   0  0  0  0  0
   13.4884   -7.1837   -2.3016 H   0  0  0  0  0
    9.0913   -2.6640   -1.6816 H   0  0  0  0  0
   10.0472   -1.8045    0.5259 H   0  0  0  0  0
   11.0466   -0.6628   -2.1603 H   0  0  0  0  0
   11.1396    0.2228   -0.6010 H   0  0  0  0  0
   10.0613    1.7415   -2.5301 H   0  0  0  0  0
    7.9159    2.8942   -2.9171 H   0  0  0  0  0
    5.8137    1.9611   -1.9993 H   0  0  0  0  0
    5.8591   -0.1350   -0.6819 H   0  0  0  0  0
    7.9728   -1.3020   -0.2732 H   0  0  0  0  0
   12.5985   -2.3848   -1.0763 H   0  0  0  0  0
   12.1147   -3.2102    0.4578 H   0  0  0  0  0
   12.1518   -1.0497    1.5552 H   0  0  0  0  0
   14.1146   -2.3933    1.7498 H   0  0  0  0  0
   15.0213   -0.9636   -0.8406 H   0  0  0  0  0
   14.7217   -2.7315   -0.6266 H   0  0  0  0  0
   16.0644   -1.9591    0.2479 H   0  0  0  0  0
   15.0818   -1.4059    3.6391 H   0  0  0  0  0
   16.0661    2.7905    3.7410 H   0  0  0  0  0
   15.2414    3.0352    1.4270 H   0  0  0  0  0
   14.3445    1.0918    0.2098 H   0  0  0  0  0
   16.7858   -1.3172    5.3987 H   0  0  0  0  0
   15.1189   -0.9534    6.0418 H   0  0  0  0  0
   16.5799   -0.3165    6.8825 H   0  0  0  0  0
   -0.0892    0.5952   -1.2352 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555417

>  <PubChem CID>
45260472

>  <Formula>
C25H31ClN2O3S

>  <Molecular Weight>
475.044000

>  <IUPAC Name>
N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)CNC(C)C3=CC(=CC=C3)OC.Cl

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)CNC(C)C3=CC(=CC=C3)OC.Cl

>  <InChI Std. ID>
InChI=1S/C25H30N2O3S.ClH/c1-19-12-14-25(15-13-19)31(28,29)27-23(16-21-8-5-4-6-9-21)18-26-20(2)22-10-7-11-24(17-22)30-3;/h4-15,17,20,23,26-27H,16,18H2,1-3H3;1H

>  <InChI Key>
DQESNGNLMLYPEI-UHFFFAOYSA-N

