
 CHEMBL1078807

 64 67  0  0  0  0  0  0  0  0999 V2000
    6.6133   11.5262    4.2104 C   0  0  0  0  0
    5.6372   10.9807    3.1804 C   0  0  0  0  0
    4.6339   10.0115    3.8150 C   0  0  0  0  0
    3.6287    9.4324    2.8081 C   0  0  0  0  0
    4.2827    8.6888    1.6669 C   0  0  0  0  0
    4.1308    9.1473    0.3493 C   0  0  0  0  0
    4.8189    8.5334   -0.6978 C   0  0  0  0  0
    5.6614    7.4547   -0.4236 C   0  0  0  0  0
    5.7781    6.9483    0.8728 C   0  0  0  0  0
    5.0858    7.5649    1.9141 C   0  0  0  0  0
    6.6345    6.7364   -1.7190 S   0  0  0  0  0
    6.4750    5.3033   -1.6233 O   0  0  0  0  0
    6.3651    7.4344   -2.9590 O   0  0  0  0  0
    8.2215    7.0653   -1.2237 N   0  0  0  0  0
    8.7513    8.3544   -1.5038 C   0  0  0  0  0
    8.4628    9.4234   -0.6595 C   0  0  0  0  0
    8.9062   10.7166   -0.9746 C   0  0  0  0  0
    9.6464   10.9329   -2.1482 C   0  0  0  0  0
   10.0934   12.3263   -2.5234 C   0  0  0  0  0
    8.9203   13.2829   -2.8022 C   0  0  0  0  0
    8.2545   13.8695   -1.6143 N   0  0  0  0  0
    7.5822   12.8477   -0.7812 C   0  0  0  0  0
    8.5385   11.8723   -0.0812 C   0  0  0  0  0
    7.2770   14.8811   -2.0896 C   0  0  0  0  0
    6.5281   15.6043   -0.9879 C   0  0  0  0  0
    5.1270   15.5440   -0.9307 C   0  0  0  0  0
    4.4321   16.1773    0.1004 C   0  0  0  0  0
    5.1289   16.8808    1.0807 C   0  0  0  0  0
    6.5200   16.9572    1.0279 C   0  0  0  0  0
    7.2175   16.3261   -0.0035 C   0  0  0  0  0
    9.9399    9.8446   -2.9834 C   0  0  0  0  0
    9.4865    8.5620   -2.6669 C   0  0  0  0  0
    7.3347   12.1949    3.7298 H   0  0  0  0  0
    7.1716   10.7146    4.6885 H   0  0  0  0  0
    6.0899   12.0901    4.9884 H   0  0  0  0  0
    6.2142   10.4764    2.3975 H   0  0  0  0  0
    5.1044   11.8127    2.7062 H   0  0  0  0  0
    4.0739   10.5348    4.6001 H   0  0  0  0  0
    5.1770    9.1980    4.3115 H   0  0  0  0  0
    3.0039   10.2464    2.4193 H   0  0  0  0  0
    2.9475    8.7457    3.3262 H   0  0  0  0  0
    3.4964   10.0051    0.1343 H   0  0  0  0  0
    4.7127    8.9162   -1.7105 H   0  0  0  0  0
    6.4223    6.0971    1.0793 H   0  0  0  0  0
    5.1999    7.1827    2.9264 H   0  0  0  0  0
    8.8229    6.2619   -1.3989 H   0  0  0  0  0
    7.8872    9.2577    0.2474 H   0  0  0  0  0
   10.7556   12.7296   -1.7473 H   0  0  0  0  0
   10.7071   12.2714   -3.4324 H   0  0  0  0  0
    9.3458   14.1138   -3.3814 H   0  0  0  0  0
    8.1849   12.7909   -3.4536 H   0  0  0  0  0
    6.8219   12.3069   -1.3608 H   0  0  0  0  0
    7.0536   13.3492    0.0372 H   0  0  0  0  0
    9.4433   12.3818    0.2740 H   0  0  0  0  0
    8.0459   11.4917    0.8225 H   0  0  0  0  0
    6.5584   14.4139   -2.7767 H   0  0  0  0  0
    7.8027   15.6526   -2.6684 H   0  0  0  0  0
    4.5688   14.9909   -1.6826 H   0  0  0  0  0
    3.3478   16.1171    0.1409 H   0  0  0  0  0
    4.5879   17.3680    1.8874 H   0  0  0  0  0
    7.0639   17.5025    1.7944 H   0  0  0  0  0
    8.3037   16.3759   -0.0291 H   0  0  0  0  0
   10.5031    9.9909   -3.9025 H   0  0  0  0  0
    9.6914    7.7405   -3.3470 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
 10 45  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 46  1  0  0  0
 15 32  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 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>
CHEMBL1078807

>  <PubChem CID>
46882348

>  <Formula>
C27H32N2O2S

>  <Molecular Weight>
448.625000

>  <IUPAC Name>
N-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-butylbenzenesulfonamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(CCN(CC3)CC4=CC=CC=C4)C=C2

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(CCN(CC3)CC4=CC=CC=C4)C=C2

>  <InChI Std. ID>
InChI=1S/C27H32N2O2S/c1-2-3-7-22-10-14-27(15-11-22)32(30,31)28-26-13-12-24-16-18-29(19-17-25(24)20-26)21-23-8-5-4-6-9-23/h4-6,8-15,20,28H,2-3,7,16-19,21H2,1H3

>  <InChI Key>
FWROZMQRBMGKLZ-UHFFFAOYSA-N

