
 CHEMBL139081

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.1928   -0.0049   -0.8478 C   0  0  0  0  0
    1.2613    0.8818    0.3921 C   0  0  0  0  0
    2.5821    1.5102    0.6186 N   0  0  0  0  0
    2.5811    2.1172    1.9743 C   0  0  0  0  0
    3.9392    2.6109    2.5038 C   0  0  0  0  0
    4.3351    3.9388    1.9270 C   0  0  0  0  0
    4.5127    4.1227    0.5688 C   0  0  0  0  0
    4.3584    3.0720   -0.5172 C   0  0  0  0  0
    2.9010    2.4941   -0.4506 C   0  0  0  0  0
    5.5069    2.0501   -0.5565 C   0  0  0  0  0
    5.3045    0.7203   -0.9651 C   0  0  0  0  0
    6.3691   -0.1832   -1.0285 C   0  0  0  0  0
    7.6610    0.2158   -0.7035 C   0  0  0  0  0
    7.8901    1.5331   -0.3205 C   0  0  0  0  0
    6.8282    2.4405   -0.2585 C   0  0  0  0  0
    6.0500   -1.9676   -1.5702 Br  0  0  0  0  0
    4.8909    5.7352    0.1745 S   0  0  0  0  0
    4.8782    6.2241    1.8210 C   0  0  0  0  0
    5.1381    7.5188    2.3143 C   0  0  0  0  0
    5.0794    7.7452    3.6896 C   0  0  0  0  0
    4.7682    6.7096    4.5574 C   0  0  0  0  0
    4.5095    5.4274    4.0630 C   0  0  0  0  0
    4.5629    5.1598    2.6707 C   0  0  0  0  0
    0.2592   -0.5785   -0.8414 H   0  0  0  0  0
    2.0222   -0.7202   -0.8722 H   0  0  0  0  0
    1.2047    0.5779   -1.7737 H   0  0  0  0  0
    1.0281    0.2300    1.2433 H   0  0  0  0  0
    0.4700    1.6401    0.3458 H   0  0  0  0  0
    2.2584    1.3428    2.6837 H   0  0  0  0  0
    1.8364    2.9231    2.0316 H   0  0  0  0  0
    4.7205    1.8658    2.3105 H   0  0  0  0  0
    3.8671    2.6887    3.5946 H   0  0  0  0  0
    4.4194    3.5823   -1.4911 H   0  0  0  0  0
    2.1811    3.3244   -0.4090 H   0  0  0  0  0
    2.7399    2.0188   -1.4247 H   0  0  0  0  0
    4.3126    0.3688   -1.2322 H   0  0  0  0  0
    8.4897   -0.4845   -0.7506 H   0  0  0  0  0
    8.8960    1.8606   -0.0706 H   0  0  0  0  0
    7.0525    3.4640    0.0350 H   0  0  0  0  0
    5.3802    8.3304    1.6343 H   0  0  0  0  0
    5.2792    8.7400    4.0803 H   0  0  0  0  0
    4.7248    6.8931    5.6290 H   0  0  0  0  0
    4.2698    4.6324    4.7638 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 15 39  1  0  0  0
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 18 19  2  0  0  0
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 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL139081

>  <PubChem CID>
11794523

>  <Formula>
C20H20BrNS

>  <Molecular Weight>
386.351000

>  <IUPAC Name>
5-(3-bromophenyl)-3-ethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCN1CCC2=C(C(C1)C3=CC(=CC=C3)Br)SC4=CC=CC=C24

>  <Isomeric SMILES>
CCN1CCC2=C(C(C1)C3=CC(=CC=C3)Br)SC4=CC=CC=C24

>  <InChI Std. ID>
InChI=1S/C20H20BrNS/c1-2-22-11-10-17-16-8-3-4-9-19(16)23-20(17)18(13-22)14-6-5-7-15(21)12-14/h3-9,12,18H,2,10-11,13H2,1H3

>  <InChI Key>
AZJLNNJMUCJPAO-UHFFFAOYSA-N

