
 CHEMBL554406

 65 67  0  0  0  0  0  0  0  0999 V2000
    4.0090    4.0345    1.1135 C   0  0  0  0  0
    5.0572    3.0894    0.6020 C   0  0  0  0  0
    5.9624    3.4981   -0.3891 C   0  0  0  0  0
    6.9262    2.6083   -0.8700 C   0  0  0  0  0
    6.9967    1.3020   -0.3674 C   0  0  0  0  0
    6.0999    0.8920    0.6270 C   0  0  0  0  0
    5.1334    1.7827    1.1106 C   0  0  0  0  0
    8.2093    0.1547   -1.0335 S   0  0  0  0  0
    8.5268    0.5868   -2.4734 O   0  0  0  0  0
    7.6633   -1.2523   -1.3197 O   0  0  0  0  0
    9.8347   -0.0225   -0.3286 N   0  0  0  0  0
    9.8841   -0.5470    1.0538 C   0  0  0  0  0
   11.3608   -0.5436    1.5353 C   0  0  0  0  0
   11.9732    0.8392    1.5631 C   0  0  0  0  0
   13.0775    1.1449    0.7478 C   0  0  0  0  0
   13.6430    2.4233    0.7746 C   0  0  0  0  0
   13.1139    3.4055    1.6163 C   0  0  0  0  0
   12.0193    3.1102    2.4327 C   0  0  0  0  0
   11.4494    1.8334    2.4084 C   0  0  0  0  0
    9.3247   -1.9909    1.1069 C   0  0  0  0  0
    9.4938   -2.6277    2.4265 N   0  0  0  0  0
    8.7543   -3.9057    2.5382 C   0  0  0  0  0
    9.1163   -4.9414    1.4494 C   0  0  0  0  0
    8.9365   -4.5270    3.9249 C   0  0  0  0  0
    7.7741   -4.7794    4.6820 C   0  0  0  0  0
    7.8458   -5.3877    5.9323 C   0  0  0  0  0
    9.0742   -5.7627    6.4635 C   0  0  0  0  0
   10.2549   -5.5215    5.7513 C   0  0  0  0  0
   11.4871   -5.9061    6.3034 C   0  0  0  0  0
   12.6727   -5.6685    5.6115 C   0  0  0  0  0
   12.6428   -5.0398    4.3684 C   0  0  0  0  0
   11.4265   -4.6511    3.8004 C   0  0  0  0  0
   10.2067   -4.8921    4.4747 C   0  0  0  0  0
    0.4942   -0.4528    0.7065 Cl  0  0  0  0  0
    4.1389    4.1847    2.2054 H   0  0  0  0  0
    3.0001    3.6120    0.9212 H   0  0  0  0  0
    4.0717    5.0249    0.6133 H   0  0  0  0  0
    5.9176    4.5017   -0.7944 H   0  0  0  0  0
    7.6120    2.9343   -1.6412 H   0  0  0  0  0
    6.1441   -0.1163    1.0181 H   0  0  0  0  0
    4.4389    1.4558    1.8750 H   0  0  0  0  0
   10.2593    0.9317   -0.3670 H   0  0  0  0  0
    9.2790    0.0975    1.7290 H   0  0  0  0  0
   11.9481   -1.2080    0.8624 H   0  0  0  0  0
   11.4352   -0.9580    2.5633 H   0  0  0  0  0
   13.4990    0.3938    0.0888 H   0  0  0  0  0
   14.4916    2.6539    0.1431 H   0  0  0  0  0
   13.5534    4.3947    1.6366 H   0  0  0  0  0
   11.6122    3.8714    3.0858 H   0  0  0  0  0
   10.6036    1.6173    3.0483 H   0  0  0  0  0
    9.8713   -2.5861    0.3449 H   0  0  0  0  0
    8.2452   -1.9673    0.8607 H   0  0  0  0  0
    9.1148   -1.9801    3.1576 H   0  0  0  0  0
    7.6717   -3.6901    2.3842 H   0  0  0  0  0
   10.1824   -5.2325    1.4537 H   0  0  0  0  0
    8.8626   -4.5682    0.4370 H   0  0  0  0  0
    8.5126   -5.8614    1.6038 H   0  0  0  0  0
    6.7990   -4.5149    4.2930 H   0  0  0  0  0
    6.9382   -5.5778    6.4908 H   0  0  0  0  0
    9.1051   -6.2417    7.4353 H   0  0  0  0  0
   11.5291   -6.3916    7.2717 H   0  0  0  0  0
   13.6190   -5.9686    6.0431 H   0  0  0  0  0
   13.5687   -4.8517    3.8402 H   0  0  0  0  0
   11.4593   -4.1597    2.8423 H   0  0  0  0  0
   -0.0703   -0.4032   -0.5471 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  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 42  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL554406

>  <PubChem CID>
45264304

>  <Formula>
C28H31ClN2O2S

>  <Molecular Weight>
495.078000

>  <IUPAC Name>
4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)CNC(C)C3=CC=CC4=CC=CC=C43.Cl

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)CNC(C)C3=CC=CC4=CC=CC=C43.Cl

>  <InChI Std. ID>
InChI=1S/C28H30N2O2S.ClH/c1-21-15-17-26(18-16-21)33(31,32)30-25(19-23-9-4-3-5-10-23)20-29-22(2)27-14-8-12-24-11-6-7-13-28(24)27;/h3-18,22,25,29-30H,19-20H2,1-2H3;1H

>  <InChI Key>
DITQOMWNEMCZHI-UHFFFAOYSA-N

