
 CHEMBL1079186

 64 67  0  0  0  0  0  0  0  0999 V2000
    7.0263   12.8570    5.9439 C   0  0  0  0  0
    7.8313   11.5992    6.2294 C   0  0  0  0  0
    7.9477   10.7099    4.9910 C   0  0  0  0  0
    8.7507    9.4426    5.2963 C   0  0  0  0  0
    8.9122    8.5724    4.0739 C   0  0  0  0  0
   10.0278    8.7315    3.2398 C   0  0  0  0  0
   10.1697    7.9503    2.0946 C   0  0  0  0  0
    9.1790    7.0210    1.7663 C   0  0  0  0  0
    8.0702    6.8345    2.5952 C   0  0  0  0  0
    7.9383    7.6160    3.7460 C   0  0  0  0  0
    9.3283    6.0797    0.2696 S   0  0  0  0  0
   10.7047    6.1307   -0.1831 O   0  0  0  0  0
    8.6705    4.8058    0.4762 O   0  0  0  0  0
    8.3633    6.9394   -0.8304 N   0  0  0  0  0
    8.7864    8.2505   -1.1890 C   0  0  0  0  0
    8.3174    9.3313   -0.4447 C   0  0  0  0  0
    8.7580   10.6343   -0.7153 C   0  0  0  0  0
    9.6656   10.8508   -1.7629 C   0  0  0  0  0
   10.1353   12.2483   -2.0898 C   0  0  0  0  0
    8.9938   13.1919   -2.5067 C   0  0  0  0  0
    8.2135   13.8008   -1.4027 N   0  0  0  0  0
    7.4225   12.7929   -0.6610 C   0  0  0  0  0
    8.2619   11.7798    0.1299 C   0  0  0  0  0
    7.3095   14.8182   -2.0069 C   0  0  0  0  0
    6.4940   15.5713   -0.9956 C   0  0  0  0  0
    6.8943   16.3711    0.0621 C   0  0  0  0  0
    5.7269   16.8203    0.6273 N   0  0  0  0  0
    4.6884   16.2937   -0.0828 C   0  0  0  0  0
    5.1139   15.5355   -1.0641 N   0  0  0  0  0
    8.2320   16.7356    0.5759 C   0  0  0  0  0
   10.1414    9.7516   -2.4985 C   0  0  0  0  0
    9.7092    8.4542   -2.2085 C   0  0  0  0  0
    6.9912   13.4935    6.8337 H   0  0  0  0  0
    5.9977   12.6085    5.6639 H   0  0  0  0  0
    7.4748   13.4356    5.1300 H   0  0  0  0  0
    7.3525   11.0437    7.0442 H   0  0  0  0  0
    8.8315   11.8848    6.5754 H   0  0  0  0  0
    8.4293   11.2721    4.1806 H   0  0  0  0  0
    6.9453   10.4403    4.6349 H   0  0  0  0  0
    8.2610    8.8658    6.0909 H   0  0  0  0  0
    9.7419    9.7095    5.6847 H   0  0  0  0  0
   10.7899    9.4718    3.4740 H   0  0  0  0  0
   11.0339    8.0921    1.4485 H   0  0  0  0  0
    7.3075    6.1008    2.3478 H   0  0  0  0  0
    7.0677    7.4802    4.3840 H   0  0  0  0  0
    8.1009    6.3257   -1.6016 H   0  0  0  0  0
    7.6044    9.1579    0.3581 H   0  0  0  0  0
   10.6995   12.6600   -1.2439 H   0  0  0  0  0
   10.8477   12.1983   -2.9240 H   0  0  0  0  0
    9.4760   14.0112   -3.0572 H   0  0  0  0  0
    8.3280   12.6857   -3.2194 H   0  0  0  0  0
    6.7164   12.2774   -1.3254 H   0  0  0  0  0
    6.8228   13.3086    0.0982 H   0  0  0  0  0
    9.1098   12.2681    0.6275 H   0  0  0  0  0
    7.6403   11.3832    0.9437 H   0  0  0  0  0
    6.6365   14.3491   -2.7368 H   0  0  0  0  0
    7.9086   15.5610   -2.5496 H   0  0  0  0  0
    5.6435   17.4335    1.4259 H   0  0  0  0  0
    3.6538   16.4974    0.1583 H   0  0  0  0  0
    8.1612   17.2943    1.5152 H   0  0  0  0  0
    8.7621   17.3594   -0.1502 H   0  0  0  0  0
    8.8305   15.8395    0.7658 H   0  0  0  0  0
   10.8618    9.8970   -3.3010 H   0  0  0  0  0
   10.1109    7.6166   -2.7721 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
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 19 20  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 29  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 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>
CHEMBL1079186

>  <PubChem CID>
46882395

>  <Formula>
C25H32N4O2S

>  <Molecular Weight>
452.617000

>  <IUPAC Name>
4-butyl-N-[3-[(5-methyl-1H-imidazol-4-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=C(NC=N4)C)C=C2

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

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

>  <InChI Key>
APDFBNVDTYKUDI-UHFFFAOYSA-N

