
 CHEMBL1081860

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0259   -1.3556    1.2428 C   0  0  0  0  0
    1.8414   -0.7684    0.0778 C   0  0  0  0  0
    2.3004    0.6343    0.2350 N   0  0  0  0  0
    1.1711    1.5946    0.2878 C   0  0  0  0  0
    0.2492    1.4547    1.5086 C   0  0  0  0  0
   -0.8010    0.3917    1.3111 C   0  0  0  0  0
   -0.4298   -0.9577    1.1946 C   0  0  0  0  0
   -1.4210   -1.9308    1.0021 C   0  0  0  0  0
   -2.7625   -1.5644    0.8953 C   0  0  0  0  0
   -3.1240   -0.2215    0.9784 C   0  0  0  0  0
   -2.1527    0.7524    1.1975 C   0  0  0  0  0
   -4.4684    0.1463    0.6924 N   0  0  0  0  0
   -4.7918    0.8891   -0.7958 S   0  0  0  0  0
   -6.2052    0.6969   -1.0435 O   0  0  0  0  0
   -4.1968    2.2080   -0.8102 O   0  0  0  0  0
   -3.9045   -0.1219   -1.9688 C   0  0  0  0  0
   -4.4937   -1.2879   -2.4669 C   0  0  0  0  0
   -3.7765   -2.0918   -3.3586 C   0  0  0  0  0
   -2.4835   -1.7253   -3.7579 C   0  0  0  0  0
   -1.9134   -0.5415   -3.2720 C   0  0  0  0  0
   -2.6259    0.2669   -2.3843 C   0  0  0  0  0
   -1.7414   -2.5601   -4.6573 C   0  0  0  0  0
   -1.1324   -3.2384   -5.3760 N   0  0  0  0  0
    3.1900    0.9442   -0.9087 C   0  0  0  0  0
    3.7981    2.2972   -0.8291 C   0  0  0  0  0
    3.7569    3.3769   -1.6853 C   0  0  0  0  0
    4.5179    4.3711   -1.0457 C   0  0  0  0  0
    5.0150    3.9580    0.1220 N   0  0  0  0  0
    4.5590    2.6977    0.2347 N   0  0  0  0  0
    1.4607   -1.0817    2.2115 H   0  0  0  0  0
    1.0982   -2.4499    1.1861 H   0  0  0  0  0
    2.7381   -1.3980   -0.0019 H   0  0  0  0  0
    1.2890   -0.8893   -0.8647 H   0  0  0  0  0
    0.5885    1.5627   -0.6426 H   0  0  0  0  0
    1.5817    2.6078    0.3682 H   0  0  0  0  0
    0.8241    1.2524    2.4212 H   0  0  0  0  0
   -0.2421    2.4206    1.6836 H   0  0  0  0  0
   -1.1528   -2.9809    0.9080 H   0  0  0  0  0
   -3.5084   -2.3314    0.7092 H   0  0  0  0  0
   -2.4455    1.7994    1.2562 H   0  0  0  0  0
   -5.2030   -0.5106    0.9501 H   0  0  0  0  0
   -5.4978   -1.5781   -2.1648 H   0  0  0  0  0
   -4.2320   -3.0044   -3.7410 H   0  0  0  0  0
   -0.9117   -0.2439   -3.5778 H   0  0  0  0  0
   -2.1734    1.1820   -2.0067 H   0  0  0  0  0
    2.6479    0.8400   -1.8581 H   0  0  0  0  0
    4.0157    0.2201   -0.9337 H   0  0  0  0  0
    3.2411    3.4413   -2.6327 H   0  0  0  0  0
    4.7286    5.3783   -1.3818 H   0  0  0  0  0
    4.7806    2.1695    1.0726 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  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 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  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 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 22 23  3  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1081860

>  <PubChem CID>
46882461

>  <Formula>
C21H21N5O2S

>  <Molecular Weight>
407.492000

>  <IUPAC Name>
4-cyano-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]benzenesulfonamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC2=C1C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)CC4=CC=NN4

>  <Isomeric SMILES>
C1CN(CCC2=C1C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)CC4=CC=NN4

>  <InChI Std. ID>
InChI=1S/C21H21N5O2S/c22-14-16-1-5-21(6-2-16)29(27,28)25-19-4-3-17-8-11-26(12-9-18(17)13-19)15-20-7-10-23-24-20/h1-7,10,13,25H,8-9,11-12,15H2,(H,23,24)

>  <InChI Key>
DRIFJIZBEOCUBL-UHFFFAOYSA-N

