
 CHEMBL1078104

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.9778   -1.3031    1.2728 C   0  0  0  0  0
    1.7499   -0.8439    0.0214 C   0  0  0  0  0
    2.2885    0.5403    0.0385 N   0  0  0  0  0
    1.2154    1.5634    0.0959 C   0  0  0  0  0
    0.3802    1.5570    1.3825 C   0  0  0  0  0
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   -1.5155   -1.7430    1.2043 C   0  0  0  0  0
   -2.8387   -1.2980    1.1375 C   0  0  0  0  0
   -3.1072    0.0674    1.1429 C   0  0  0  0  0
   -2.0641    0.9846    1.2429 C   0  0  0  0  0
   -4.4331    0.5423    0.9512 N   0  0  0  0  0
   -4.8476    1.1493   -0.5732 S   0  0  0  0  0
   -6.2492    1.5101   -0.4990 O   0  0  0  0  0
   -3.8549    2.1028   -1.0203 O   0  0  0  0  0
   -4.7340   -0.2887   -1.6199 C   0  0  0  0  0
   -3.5225   -0.6050   -2.2433 C   0  0  0  0  0
   -3.4483   -1.7261   -3.0728 C   0  0  0  0  0
   -4.5846   -2.5079   -3.2888 C   0  0  0  0  0
   -5.7991   -2.1782   -2.6855 C   0  0  0  0  0
   -5.8783   -1.0623   -1.8497 C   0  0  0  0  0
   -4.4898   -3.8875   -4.3123 Cl  0  0  0  0  0
    3.0977    0.7213   -1.1897 C   0  0  0  0  0
    3.7828    2.0387   -1.2506 C   0  0  0  0  0
    3.7433    3.0554   -2.1806 C   0  0  0  0  0
    4.5985    4.0451   -1.6665 C   0  0  0  0  0
    5.1490    3.6883   -0.5041 N   0  0  0  0  0
    4.6297    2.4695   -0.2675 N   0  0  0  0  0
    1.4860   -0.9860    2.1915 H   0  0  0  0  0
    0.9885   -2.4010    1.2937 H   0  0  0  0  0
    2.6086   -1.5239   -0.0614 H   0  0  0  0  0
    1.1345   -1.0052   -0.8747 H   0  0  0  0  0
    0.5665    1.4986   -0.7880 H   0  0  0  0  0
    1.6798    2.5562    0.0734 H   0  0  0  0  0
    1.0050    1.3783    2.2667 H   0  0  0  0  0
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   -3.6406   -2.0252    1.0508 H   0  0  0  0  0
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   -5.1905    0.0022    1.3693 H   0  0  0  0  0
   -2.6378    0.0090   -2.0828 H   0  0  0  0  0
   -2.5066   -1.9821   -3.5522 H   0  0  0  0  0
   -6.6862   -2.7795   -2.8688 H   0  0  0  0  0
   -6.8314   -0.8000   -1.3948 H   0  0  0  0  0
    2.4751    0.5890   -2.0848 H   0  0  0  0  0
    3.8780   -0.0506   -1.2288 H   0  0  0  0  0
    3.1692    3.0834   -3.0957 H   0  0  0  0  0
    4.8424    5.0118   -2.0893 H   0  0  0  0  0
    4.8722    1.9927    0.5949 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1078104

>  <PubChem CID>
46882519

>  <Formula>
C20H21ClN4O2S

>  <Molecular Weight>
416.924000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H21ClN4O2S/c21-17-2-5-20(6-3-17)28(26,27)24-18-4-1-15-8-11-25(12-9-16(15)13-18)14-19-7-10-22-23-19/h1-7,10,13,24H,8-9,11-12,14H2,(H,22,23)

>  <InChI Key>
FZJXQKUIUQXCDR-UHFFFAOYSA-N

