
 CHEMBL1078343

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.5968   -1.6376    0.4101 C   0  0  0  0  0
    2.5775   -1.0157   -0.5914 C   0  0  0  0  0
    3.1545    0.2626   -0.1613 N   0  0  0  0  0
    2.1796    1.3585   -0.1672 C   0  0  0  0  0
    1.1036    1.2556    0.9206 C   0  0  0  0  0
   -0.0279    0.3147    0.5728 C   0  0  0  0  0
    0.2061   -1.0510    0.3407 C   0  0  0  0  0
   -0.8814   -1.8940    0.0683 C   0  0  0  0  0
   -2.1822   -1.3932    0.0181 C   0  0  0  0  0
   -2.4284   -0.0327    0.2270 C   0  0  0  0  0
   -1.3437    0.8094    0.5137 C   0  0  0  0  0
   -3.8297    0.5154    0.1738 C   0  0  0  0  0
   -4.4635    0.5704   -1.4952 S   0  0  0  0  0
   -4.4276   -0.7564   -2.0853 O   0  0  0  0  0
   -5.7225    1.2982   -1.4545 O   0  0  0  0  0
   -3.3163    1.5913   -2.3939 C   0  0  0  0  0
   -2.2070    1.0039   -3.0096 C   0  0  0  0  0
   -1.2950    1.7989   -3.7189 C   0  0  0  0  0
   -0.1586    1.2386   -4.3223 C   0  0  0  0  0
    0.7412    2.0398   -5.0265 C   0  0  0  0  0
    0.5154    3.4085   -5.1376 C   0  0  0  0  0
   -0.6106    3.9811   -4.5440 C   0  0  0  0  0
   -1.5246    3.1912   -3.8293 C   0  0  0  0  0
   -2.6631    3.7549   -3.2285 C   0  0  0  0  0
   -3.5598    2.9596   -2.5142 C   0  0  0  0  0
    1.9759   -1.5570    1.4366 H   0  0  0  0  0
    1.5448   -2.7135    0.1983 H   0  0  0  0  0
    3.4182   -1.7126   -0.6977 H   0  0  0  0  0
    2.1263   -0.9222   -1.5874 H   0  0  0  0  0
    3.9073    0.5047   -0.8061 H   0  0  0  0  0
    1.7314    1.4755   -1.1615 H   0  0  0  0  0
    2.7482    2.2757    0.0264 H   0  0  0  0  0
    1.5423    0.9554    1.8815 H   0  0  0  0  0
    0.6983    2.2624    1.0852 H   0  0  0  0  0
   -0.7245   -2.9574   -0.1036 H   0  0  0  0  0
   -3.0001   -2.0804   -0.1956 H   0  0  0  0  0
   -1.5195    1.8685    0.6981 H   0  0  0  0  0
   -3.8804    1.5326    0.5768 H   0  0  0  0  0
   -4.5076   -0.1099    0.7635 H   0  0  0  0  0
   -2.0463   -0.0697   -2.9299 H   0  0  0  0  0
    0.0332    0.1701   -4.2490 H   0  0  0  0  0
    1.6161    1.5930   -5.4918 H   0  0  0  0  0
    1.2136    4.0322   -5.6899 H   0  0  0  0  0
   -0.7709    5.0524   -4.6465 H   0  0  0  0  0
   -2.8616    4.8205   -3.3202 H   0  0  0  0  0
   -4.4418    3.4144   -2.0689 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 25  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1078343

>  <PubChem CID>
46882711

>  <Formula>
C21H21NO2S

>  <Molecular Weight>
351.464000

>  <IUPAC Name>
7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCCC2=C1C=CC(=C2)CS(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
C1CNCCC2=C1C=CC(=C2)CS(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C21H21NO2S/c23-25(24,21-8-7-17-3-1-2-4-19(17)14-21)15-16-5-6-18-9-11-22-12-10-20(18)13-16/h1-8,13-14,22H,9-12,15H2

>  <InChI Key>
DIBPPQTZLFRDLN-UHFFFAOYSA-N

