
 CHEMBL538740

 66 68  0  0  0  0  0  0  0  0999 V2000
    5.3156   -0.2434   -2.5695 C   0  0  0  0  0
    4.6432   -0.0683   -1.2038 C   0  0  0  0  0
    5.1303   -1.1969   -0.2823 C   0  0  0  0  0
    6.4155   -1.0739    0.2742 C   0  0  0  0  0
    6.9391   -2.0474    1.1197 C   0  0  0  0  0
    6.2004   -3.1837    1.4195 C   0  0  0  0  0
    4.9263   -3.3640    0.8702 C   0  0  0  0  0
    4.2079   -4.5344    1.1595 C   0  0  0  0  0
    2.9488   -4.7443    0.6041 C   0  0  0  0  0
    2.3909   -3.7884   -0.2420 C   0  0  0  0  0
    3.0837   -2.6125   -0.5390 C   0  0  0  0  0
    4.3655   -2.3709    0.0103 C   0  0  0  0  0
    4.9559    1.2761   -0.6653 N   0  0  0  0  0
    4.2630    1.5547    0.5981 C   0  0  0  0  0
    4.5172    3.0013    1.1166 C   0  0  0  0  0
    3.7634    3.2075    2.4524 C   0  0  0  0  0
    2.2561    3.0759    2.3544 C   0  0  0  0  0
    1.5056    4.1277    1.7984 C   0  0  0  0  0
    0.1095    4.0500    1.7401 C   0  0  0  0  0
   -0.5496    2.9164    2.2210 C   0  0  0  0  0
    0.1832    1.8599    2.7655 C   0  0  0  0  0
    1.5787    1.9328    2.8429 C   0  0  0  0  0
    2.4433    0.5607    3.5326 Cl  0  0  0  0  0
    5.9433    3.2522    1.3971 N   0  0  0  0  0
    6.9896    3.5911   -0.0030 S   0  0  0  0  0
    6.0948    4.1733   -1.1104 O   0  0  0  0  0
    7.7924    4.8294    0.4230 O   0  0  0  0  0
    8.0882    2.2828   -0.5523 C   0  0  0  0  0
    8.1469    1.9264   -1.9033 C   0  0  0  0  0
    8.9846    0.8871   -2.3200 C   0  0  0  0  0
    9.7710    0.1907   -1.3932 C   0  0  0  0  0
    9.7195    0.5620   -0.0321 C   0  0  0  0  0
    8.8834    1.6057    0.3802 C   0  0  0  0  0
   10.5524   -0.8278   -1.8408 O   0  0  0  0  0
   11.3451   -1.6314   -1.0461 C   0  0  0  0  0
    1.1846   -1.8531    5.7458 Cl  0  0  0  0  0
    4.9794    0.5495   -3.2719 H   0  0  0  0  0
    5.0401   -1.2282   -3.0028 H   0  0  0  0  0
    6.4185   -0.1967   -2.4790 H   0  0  0  0  0
    3.5569   -0.1126   -1.3988 H   0  0  0  0  0
    7.0090   -0.2063    0.0563 H   0  0  0  0  0
    7.9281   -1.9187    1.5416 H   0  0  0  0  0
    6.6295   -3.9342    2.0743 H   0  0  0  0  0
    4.6307   -5.2920    1.8094 H   0  0  0  0  0
    2.4056   -5.6529    0.8254 H   0  0  0  0  0
    1.4139   -3.9625   -0.6759 H   0  0  0  0  0
    2.6019   -1.9221   -1.2076 H   0  0  0  0  0
    4.6370    1.9869   -1.3646 H   0  0  0  0  0
    4.6035    0.8358    1.3747 H   0  0  0  0  0
    3.1695    1.4124    0.4469 H   0  0  0  0  0
    4.1365    3.7477    0.3861 H   0  0  0  0  0
    3.9938    4.2088    2.8765 H   0  0  0  0  0
    4.1758    2.4788    3.1781 H   0  0  0  0  0
    2.0013    5.0178    1.4283 H   0  0  0  0  0
   -0.4624    4.8678    1.3257 H   0  0  0  0  0
   -1.6284    2.8571    2.1753 H   0  0  0  0  0
   -0.3350    0.9833    3.1308 H   0  0  0  0  0
    6.3606    2.4915    1.9809 H   0  0  0  0  0
    7.5371    2.4451   -2.6319 H   0  0  0  0  0
    9.0154    0.6133   -3.3669 H   0  0  0  0  0
   10.3124    0.0459    0.7098 H   0  0  0  0  0
    8.8439    1.8765    1.4275 H   0  0  0  0  0
   11.8573   -2.3790   -1.6857 H   0  0  0  0  0
   10.7198   -2.1738   -0.3038 H   0  0  0  0  0
   12.1154   -1.0228   -0.5282 H   0  0  0  0  0
    0.6086   -1.9013    4.4969 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 13  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538740

>  <PubChem CID>
45264322

>  <Formula>
C28H30Cl2N2O3S

>  <Molecular Weight>
545.519000

>  <IUPAC Name>
N-[1-(2-chlorophenyl)-3-(1-naphthalen-1-ylethylamino)propan-2-yl]-4-methoxybenzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC(CC3=CC=CC=C3Cl)NS(=O)(=O)C4=CC=C(C=C4)OC.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC(CC3=CC=CC=C3Cl)NS(=O)(=O)C4=CC=C(C=C4)OC.Cl

>  <InChI Std. ID>
InChI=1S/C28H29ClN2O3S.ClH/c1-20(26-12-7-10-21-8-3-5-11-27(21)26)30-19-23(18-22-9-4-6-13-28(22)29)31-35(32,33)25-16-14-24(34-2)15-17-25;/h3-17,20,23,30-31H,18-19H2,1-2H3;1H

>  <InChI Key>
OTRAVDQVRYNKBE-UHFFFAOYSA-N

