
 CHEMBL1077578

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.5722   -1.4796    0.2979 C   0  0  0  0  0
    2.5935   -0.8666   -0.6694 C   0  0  0  0  0
    3.1137    0.4426   -0.2584 N   0  0  0  0  0
    2.1128    1.5111   -0.3486 C   0  0  0  0  0
    0.9819    1.4102    0.6811 C   0  0  0  0  0
   -0.1028    0.4335    0.2903 C   0  0  0  0  0
    0.1745   -0.9334    0.1228 C   0  0  0  0  0
   -0.8739   -1.8107   -0.1913 C   0  0  0  0  0
   -2.1794   -1.3423   -0.3432 C   0  0  0  0  0
   -2.4674    0.0168   -0.1869 C   0  0  0  0  0
   -1.4191    0.8961    0.1213 C   0  0  0  0  0
   -3.8784    0.5219   -0.3305 C   0  0  0  0  0
   -4.8003    0.3397    1.1892 S   0  0  0  0  0
   -6.0920    0.9757    0.9882 O   0  0  0  0  0
   -4.7456   -1.0415    1.6351 O   0  0  0  0  0
   -3.9259    1.3346    2.3775 C   0  0  0  0  0
   -2.9510    0.7491    3.1899 C   0  0  0  0  0
   -2.2555    1.5408    4.1033 C   0  0  0  0  0
   -2.5503    2.9007    4.2169 C   0  0  0  0  0
   -3.5460    3.4733    3.4237 C   0  0  0  0  0
   -4.2416    2.6913    2.5026 C   0  0  0  0  0
    1.8884   -1.3497    1.3406 H   0  0  0  0  0
    1.5604   -2.5638    0.1255 H   0  0  0  0  0
    3.4564   -1.5433   -0.7022 H   0  0  0  0  0
    2.1974   -0.8222   -1.6919 H   0  0  0  0  0
    3.8910    0.6827   -0.8747 H   0  0  0  0  0
    1.7167    1.5862   -1.3689 H   0  0  0  0  0
    2.6461    2.4496   -0.1541 H   0  0  0  0  0
    1.3722    1.1441    1.6721 H   0  0  0  0  0
    0.5439    2.4100    0.7984 H   0  0  0  0  0
   -0.6837   -2.8753   -0.3127 H   0  0  0  0  0
   -2.9714   -2.0547   -0.5705 H   0  0  0  0  0
   -1.6290    1.9567    0.2544 H   0  0  0  0  0
   -4.4123   -0.0395   -1.1048 H   0  0  0  0  0
   -3.8990    1.5789   -0.6160 H   0  0  0  0  0
   -2.7162   -0.3103    3.1062 H   0  0  0  0  0
   -1.4846    1.0969    4.7287 H   0  0  0  0  0
   -2.0090    3.5135    4.9344 H   0  0  0  0  0
   -3.7838    4.5296    3.5303 H   0  0  0  0  0
   -5.0249    3.1420    1.8978 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  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 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
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 18 37  1  0  0  0
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 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1077578

>  <PubChem CID>
46882673

>  <Formula>
C17H19NO2S

>  <Molecular Weight>
301.404000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C17H19NO2S/c19-21(20,17-4-2-1-3-5-17)13-14-6-7-15-8-10-18-11-9-16(15)12-14/h1-7,12,18H,8-11,13H2

>  <InChI Key>
ICKFLQAGATZMFM-UHFFFAOYSA-N

