
 CHEMBL2165524

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.4872   -0.3254   -1.2736 C   0  0  0  0  0
    2.3888   -0.0690   -0.1427 N   0  0  0  0  0
    3.4570   -1.0760   -0.1648 C   0  0  0  0  0
    2.9194    1.3274   -0.1580 C   0  0  0  0  0
    3.8794    1.6038    1.0355 C   0  0  0  0  0
    4.5221    3.0024    0.9770 C   0  0  0  0  0
    3.5016    4.0390    0.6623 C   0  0  0  0  0
    2.2525    3.7682    0.1446 C   0  0  0  0  0
    1.7629    2.3805   -0.1321 C   0  0  0  0  0
    1.5678    5.0047   -0.0137 C   0  0  0  0  0
    2.4406    6.0295    0.3863 C   0  0  0  0  0
    3.6276    5.4102    0.7625 N   0  0  0  0  0
    4.9504    6.2238    1.4949 S   0  0  0  0  0
    6.1041    5.3537    1.3568 O   0  0  0  0  0
    4.9693    7.5709    0.9579 O   0  0  0  0  0
    4.4969    6.3014    3.2086 C   0  0  0  0  0
    4.9245    5.3017    4.0875 C   0  0  0  0  0
    4.5621    5.3658    5.4330 C   0  0  0  0  0
    3.7935    6.4324    5.8995 C   0  0  0  0  0
    3.3928    7.4438    5.0257 C   0  0  0  0  0
    3.7480    7.3847    3.6779 C   0  0  0  0  0
    2.0352    7.3783    0.3402 C   0  0  0  0  0
    0.7428    7.6812   -0.1020 C   0  0  0  0  0
   -0.1249    6.6715   -0.4943 C   0  0  0  0  0
    0.2700    5.3339   -0.4593 C   0  0  0  0  0
   -1.8660    7.1123   -1.0882 Br  0  0  0  0  0
    0.5774    0.2786   -1.2054 H   0  0  0  0  0
    1.1437   -1.3667   -1.2680 H   0  0  0  0  0
    1.9716   -0.1306   -2.2371 H   0  0  0  0  0
    3.0386   -2.0867   -0.2423 H   0  0  0  0  0
    4.0264   -1.0767    0.7690 H   0  0  0  0  0
    4.1455   -0.9276   -1.0043 H   0  0  0  0  0
    3.4933    1.4767   -1.0845 H   0  0  0  0  0
    3.3233    1.4966    1.9770 H   0  0  0  0  0
    4.7030    0.8836    1.0682 H   0  0  0  0  0
    5.0033    3.1856    1.9395 H   0  0  0  0  0
    5.2949    3.0105    0.1993 H   0  0  0  0  0
    1.0337    2.1133    0.6440 H   0  0  0  0  0
    1.2390    2.3834   -1.0952 H   0  0  0  0  0
    5.5438    4.4772    3.7441 H   0  0  0  0  0
    4.8846    4.5876    6.1210 H   0  0  0  0  0
    3.5153    6.4815    6.9498 H   0  0  0  0  0
    2.8078    8.2816    5.3981 H   0  0  0  0  0
    3.4435    8.1885    3.0125 H   0  0  0  0  0
    2.6967    8.1931    0.6190 H   0  0  0  0  0
    0.4298    8.7223   -0.1411 H   0  0  0  0  0
   -0.4128    4.5475   -0.7678 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 25  1  0  0  0
 10 11  2  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 12 13  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
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2165524

>  <PubChem CID>
16222549

>  <Formula>
C20H21BrN2O2S

>  <Molecular Weight>
433.364000

>  <IUPAC Name>
9-(benzenesulfonyl)-6-bromo-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)C1CCC2=C(C1)C3=C(N2S(=O)(=O)C4=CC=CC=C4)C=CC(=C3)Br

>  <Isomeric SMILES>
CN(C)C1CCC2=C(C1)C3=C(N2S(=O)(=O)C4=CC=CC=C4)C=CC(=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H21BrN2O2S/c1-22(2)15-9-11-20-18(13-15)17-12-14(21)8-10-19(17)23(20)26(24,25)16-6-4-3-5-7-16/h3-8,10,12,15H,9,11,13H2,1-2H3

>  <InChI Key>
BPDIPISJQZBBJL-UHFFFAOYSA-N

