
 CHEMBL1079187

 64 67  0  0  0  0  0  0  0  0999 V2000
    7.3214    7.2358    9.0570 C   0  0  0  0  0
    7.6044    8.2595    7.9692 C   0  0  0  0  0
    7.8254    7.5941    6.6100 C   0  0  0  0  0
    8.1056    8.6376    5.5254 C   0  0  0  0  0
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    7.2391    7.5917    3.3951 C   0  0  0  0  0
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    8.7454    6.8410    1.6649 C   0  0  0  0  0
    9.8432    7.2413    2.4283 C   0  0  0  0  0
    9.6321    7.8195    3.6821 C   0  0  0  0  0
    8.9911    6.1038    0.0685 S   0  0  0  0  0
   10.4010    6.1162   -0.2461 O   0  0  0  0  0
    8.2300    4.8711    0.0567 O   0  0  0  0  0
    8.1838    7.1544   -0.9588 N   0  0  0  0  0
    8.7462    8.4018   -1.3163 C   0  0  0  0  0
    8.4587    9.5215   -0.5469 C   0  0  0  0  0
    8.9079   10.7931   -0.9353 C   0  0  0  0  0
    9.6483   10.9357   -2.1188 C   0  0  0  0  0
   10.0938   12.3033   -2.5816 C   0  0  0  0  0
    8.9278   13.2655   -2.8860 C   0  0  0  0  0
    8.2938   13.9233   -1.7159 N   0  0  0  0  0
    7.6046   12.9439   -0.8425 C   0  0  0  0  0
    8.5499   11.9929   -0.0999 C   0  0  0  0  0
    7.3197   14.9212   -2.2137 C   0  0  0  0  0
    6.7768   15.7749   -1.1244 C   0  0  0  0  0
    5.4925   16.0081   -0.6872 C   0  0  0  0  0
    5.4845   16.8845    0.3653 N   0  0  0  0  0
    6.7465   17.1914    0.5839 C   0  0  0  0  0
    7.5672   16.5332   -0.2973 N   0  0  0  0  0
    7.2617   18.1217    1.6149 C   0  0  0  0  0
    9.9610    9.7905   -2.8688 C   0  0  0  0  0
    9.5105    8.5271   -2.4716 C   0  0  0  0  0
    7.1742    7.7369   10.0191 H   0  0  0  0  0
    8.1552    6.5347    9.1636 H   0  0  0  0  0
    6.4163    6.6629    8.8313 H   0  0  0  0  0
    8.4909    8.8418    8.2466 H   0  0  0  0  0
    6.7628    8.9594    7.9082 H   0  0  0  0  0
    6.9396    7.0039    6.3437 H   0  0  0  0  0
    8.6653    6.8910    6.6758 H   0  0  0  0  0
    8.9820    9.2373    5.8022 H   0  0  0  0  0
    7.2684    9.3437    5.4542 H   0  0  0  0  0
    6.2237    7.7220    3.7641 H   0  0  0  0  0
    6.5900    6.6762    1.5566 H   0  0  0  0  0
   10.8577    7.1049    2.0608 H   0  0  0  0  0
   10.4919    8.1226    4.2765 H   0  0  0  0  0
    7.4899    6.7232   -1.5636 H   0  0  0  0  0
    7.8526    9.4184    0.3486 H   0  0  0  0  0
   10.7797   12.7395   -1.8451 H   0  0  0  0  0
   10.6821   12.1925   -3.5022 H   0  0  0  0  0
    9.3583   14.0600   -3.5108 H   0  0  0  0  0
    8.1726   12.7574   -3.5013 H   0  0  0  0  0
    6.8444   12.3840   -1.4047 H   0  0  0  0  0
    7.0714   13.4848   -0.0525 H   0  0  0  0  0
    9.4603   12.5076    0.2318 H   0  0  0  0  0
    8.0521   11.6595    0.8201 H   0  0  0  0  0
    6.4989   14.4312   -2.7538 H   0  0  0  0  0
    7.8134   15.5930   -2.9285 H   0  0  0  0  0
    4.5717   15.5867   -1.0705 H   0  0  0  0  0
    8.5769   16.5727   -0.3227 H   0  0  0  0  0
    8.2776   17.8560    1.9224 H   0  0  0  0  0
    6.6214   18.1005    2.5025 H   0  0  0  0  0
    7.2724   19.1443    1.2254 H   0  0  0  0  0
   10.5483    9.8733   -3.7812 H   0  0  0  0  0
    9.7530    7.6553   -3.0721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
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 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
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 15 32  1  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
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 28 30  1  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1079187

>  <PubChem CID>
46882396

>  <Formula>
C25H32N4O2S

>  <Molecular Weight>
452.617000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(CCN(CC3)CC4=CN=C(N4)C)C=C2

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(CCN(CC3)CC4=CN=C(N4)C)C=C2

>  <InChI Std. ID>
InChI=1S/C25H32N4O2S/c1-3-4-5-20-6-10-25(11-7-20)32(30,31)28-23-9-8-21-12-14-29(15-13-22(21)16-23)18-24-17-26-19(2)27-24/h6-11,16-17,28H,3-5,12-15,18H2,1-2H3,(H,26,27)

>  <InChI Key>
IEWQTFGFLPFFRK-UHFFFAOYSA-N

