
 CHEMBL1079311

 52 55  0  0  0  0  0  0  0  0999 V2000
    9.3255   -5.6732    1.8073 C   0  0  0  0  0
    8.9235   -4.2244    1.7930 C   0  0  0  0  0
    7.8557   -3.7599    1.0062 C   0  0  0  0  0
    7.4858   -2.4151    1.0291 C   0  0  0  0  0
    8.1920   -1.5232    1.8389 C   0  0  0  0  0
    9.2552   -1.9610    2.6285 C   0  0  0  0  0
    9.6160   -3.3092    2.6045 C   0  0  0  0  0
    7.6875    0.1744    1.8856 S   0  0  0  0  0
    6.2595    0.1762    2.1193 O   0  0  0  0  0
    8.5899    0.9110    2.7441 O   0  0  0  0  0
    7.8970    0.6660    0.2830 N   0  0  0  0  0
    9.1706    1.1627   -0.1060 C   0  0  0  0  0
    9.4106    2.5344   -0.0570 C   0  0  0  0  0
   10.6510    3.0511   -0.4572 C   0  0  0  0  0
   11.6602    2.1777   -0.8918 C   0  0  0  0  0
   12.9810    2.7299   -1.3718 C   0  0  0  0  0
   12.8386    3.5784   -2.6479 C   0  0  0  0  0
   12.3873    4.9848   -2.4794 N   0  0  0  0  0
   11.0262    5.0801   -1.8992 C   0  0  0  0  0
   10.8792    4.5406   -0.4682 C   0  0  0  0  0
   12.4178    5.6180   -3.8202 C   0  0  0  0  0
   12.0675    7.0608   -3.8045 C   0  0  0  0  0
   11.1000    7.7801   -4.4734 C   0  0  0  0  0
   11.2732    9.1064   -4.0393 C   0  0  0  0  0
   12.2739    9.2279   -3.1665 N   0  0  0  0  0
   12.7379    7.9718   -3.0327 N   0  0  0  0  0
   11.4165    0.7957   -0.9012 C   0  0  0  0  0
   10.1757    0.2887   -0.5059 C   0  0  0  0  0
    6.9563   -4.8243   -0.0145 Cl  0  0  0  0  0
    9.5741   -6.0134    0.7971 H   0  0  0  0  0
    8.5150   -6.2870    2.2133 H   0  0  0  0  0
   10.2099   -5.8375    2.4321 H   0  0  0  0  0
    6.6499   -2.0650    0.4278 H   0  0  0  0  0
    9.7977   -1.2681    3.2689 H   0  0  0  0  0
   10.4399   -3.6444    3.2331 H   0  0  0  0  0
    7.0825    1.1954   -0.0288 H   0  0  0  0  0
    8.6289    3.2076    0.2861 H   0  0  0  0  0
   13.4687    3.2975   -0.5699 H   0  0  0  0  0
   13.6581    1.8945   -1.5933 H   0  0  0  0  0
   13.8425    3.6147   -3.0921 H   0  0  0  0  0
   12.1953    3.0537   -3.3679 H   0  0  0  0  0
   10.2861    4.6141   -2.5640 H   0  0  0  0  0
   10.7573    6.1403   -1.8231 H   0  0  0  0  0
   11.7472    4.7996    0.1509 H   0  0  0  0  0
   10.0247    5.0411    0.0055 H   0  0  0  0  0
   11.7472    5.0879   -4.5108 H   0  0  0  0  0
   13.4305    5.5360   -4.2370 H   0  0  0  0  0
   10.3691    7.4009   -5.1725 H   0  0  0  0  0
   10.7108    9.9873   -4.3238 H   0  0  0  0  0
   13.4972    7.7939   -2.3856 H   0  0  0  0  0
   12.1861    0.1025   -1.2341 H   0  0  0  0  0
    9.9987   -0.7817   -0.5449 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 28  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
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 19 43  1  0  0  0
 20 44  1  0  0  0
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 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1079311

>  <PubChem CID>
46882520

>  <Formula>
C21H23ClN4O2S

>  <Molecular Weight>
430.951000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)S(=O)(=O)NC2=CC3=C(CCN(CC3)CC4=CC=NN4)C=C2)Cl

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)S(=O)(=O)NC2=CC3=C(CCN(CC3)CC4=CC=NN4)C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C21H23ClN4O2S/c1-15-2-5-20(13-21(15)22)29(27,28)25-18-4-3-16-7-10-26(11-8-17(16)12-18)14-19-6-9-23-24-19/h2-6,9,12-13,25H,7-8,10-11,14H2,1H3,(H,23,24)

>  <InChI Key>
CZZLANJHXIERAX-UHFFFAOYSA-N

