
 CHEMBL1078208

 59 62  0  0  0  0  0  0  0  0999 V2000
    6.7174    7.6336    0.0678 C   0  0  0  0  0
    6.2630    7.5138   -1.3852 C   0  0  0  0  0
    6.0336    8.9059   -1.9705 C   0  0  0  0  0
    7.2845    6.8975   -2.1772 O   0  0  0  0  0
    7.3934    5.5356   -2.1910 C   0  0  0  0  0
    8.4487    5.0489   -2.9724 C   0  0  0  0  0
    8.7004    3.6783   -3.0637 C   0  0  0  0  0
    7.8959    2.7894   -2.3500 C   0  0  0  0  0
    6.8203    3.2586   -1.5920 C   0  0  0  0  0
    6.5729    4.6327   -1.5128 C   0  0  0  0  0
    8.2028    1.0432   -2.4425 S   0  0  0  0  0
    6.9405    0.3712   -2.2051 O   0  0  0  0  0
    8.9808    0.7693   -3.6297 O   0  0  0  0  0
    9.1348    0.7678   -1.0550 N   0  0  0  0  0
   10.5502    0.8554   -1.1762 C   0  0  0  0  0
   11.1909    2.0887   -1.0716 C   0  0  0  0  0
   12.5804    2.1858   -1.2534 C   0  0  0  0  0
   13.3239    1.0267   -1.5304 C   0  0  0  0  0
   14.8161    1.1072   -1.7380 C   0  0  0  0  0
   15.1971    1.9266   -2.9795 C   0  0  0  0  0
   15.2275    3.4022   -2.8071 N   0  0  0  0  0
   13.8768    3.9527   -2.5288 C   0  0  0  0  0
   13.2636    3.5294   -1.1812 C   0  0  0  0  0
   15.7662    3.9747   -4.0643 C   0  0  0  0  0
   16.0868    5.4231   -3.9799 C   0  0  0  0  0
   16.0447    6.4255   -4.9254 C   0  0  0  0  0
   16.4927    7.5751   -4.2520 C   0  0  0  0  0
   16.8011    7.3289   -2.9768 N   0  0  0  0  0
   16.5578    6.0131   -2.8393 N   0  0  0  0  0
   12.6649   -0.2072   -1.6375 C   0  0  0  0  0
   11.2826   -0.2910   -1.4711 C   0  0  0  0  0
    6.8829    6.6498    0.5172 H   0  0  0  0  0
    5.9737    8.1626    0.6719 H   0  0  0  0  0
    7.6705    8.1700    0.1358 H   0  0  0  0  0
    5.3140    6.9716   -1.4625 H   0  0  0  0  0
    6.9503    9.5051   -1.9342 H   0  0  0  0  0
    5.2450    9.4386   -1.4300 H   0  0  0  0  0
    5.7462    8.8338   -3.0251 H   0  0  0  0  0
    9.0816    5.7490   -3.5135 H   0  0  0  0  0
    9.5222    3.3183   -3.6786 H   0  0  0  0  0
    6.1734    2.5655   -1.0583 H   0  0  0  0  0
    5.7345    4.9588   -0.9073 H   0  0  0  0  0
    8.7682   -0.0359   -0.5464 H   0  0  0  0  0
   10.6109    2.9790   -0.8422 H   0  0  0  0  0
   15.3019    1.5008   -0.8367 H   0  0  0  0  0
   15.2155    0.0923   -1.8658 H   0  0  0  0  0
   16.2150    1.6065   -3.2404 H   0  0  0  0  0
   14.5541    1.6499   -3.8266 H   0  0  0  0  0
   13.1855    3.7289   -3.3520 H   0  0  0  0  0
   13.9552    5.0451   -2.4757 H   0  0  0  0  0
   14.0183    3.5250   -0.3844 H   0  0  0  0  0
   12.5305    4.2906   -0.8840 H   0  0  0  0  0
   15.0745    3.7944   -4.8980 H   0  0  0  0  0
   16.7083    3.4703   -4.3201 H   0  0  0  0  0
   15.7404    6.3371   -5.9586 H   0  0  0  0  0
   16.6088    8.5797   -4.6376 H   0  0  0  0  0
   16.7049    5.5732   -1.9363 H   0  0  0  0  0
   13.2215   -1.1124   -1.8709 H   0  0  0  0  0
   10.7880   -1.2504   -1.5904 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 31  1  0  0  0
 15 16  2  0  0  0
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 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1078208

>  <PubChem CID>
46882522

>  <Formula>
C23H28N4O3S

>  <Molecular Weight>
440.562000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(CCN(CC3)CC4=CC=NN4)C=C2

>  <Isomeric SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(CCN(CC3)CC4=CC=NN4)C=C2

>  <InChI Std. ID>
InChI=1S/C23H28N4O3S/c1-17(2)30-22-5-7-23(8-6-22)31(28,29)26-20-4-3-18-10-13-27(14-11-19(18)15-20)16-21-9-12-24-25-21/h3-9,12,15,17,26H,10-11,13-14,16H2,1-2H3,(H,24,25)

>  <InChI Key>
GHHKXCCOHHVPRP-UHFFFAOYSA-N

