
 CHEMBL1078461

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.6940   -5.8142   -1.5998 C   0  0  0  0  0
   10.2781   -4.4259   -1.3403 C   0  0  0  0  0
   11.7127   -4.3680   -1.8613 C   0  0  0  0  0
    9.4396   -3.5028   -2.0477 O   0  0  0  0  0
    9.3984   -2.2309   -1.5189 C   0  0  0  0  0
   10.3836   -1.8068   -0.6991 N   0  0  0  0  0
   10.3172   -0.5215   -0.2753 C   0  0  0  0  0
    9.3124    0.3487   -0.6597 C   0  0  0  0  0
    8.2894   -0.1151   -1.4827 C   0  0  0  0  0
    8.3428   -1.4309   -1.9328 C   0  0  0  0  0
    9.3176    2.0074   -0.0657 S   0  0  0  0  0
    7.9311    2.4482   -0.0678 O   0  0  0  0  0
   10.0699    2.0303    1.1755 O   0  0  0  0  0
   10.1772    2.9558   -1.3122 C   0  0  0  0  0
   11.5530    2.4041   -1.5728 C   0  0  0  0  0
   11.8239    1.6926   -2.7511 C   0  0  0  0  0
   13.0978    1.1527   -3.0023 C   0  0  0  0  0
   14.1216    1.3342   -2.0573 C   0  0  0  0  0
   15.5078    0.7756   -2.2820 C   0  0  0  0  0
   15.5354   -0.7519   -2.4226 C   0  0  0  0  0
   15.1810   -1.2463   -3.7580 N   0  0  0  0  0
   13.7614   -1.0582   -4.0778 C   0  0  0  0  0
   13.3481    0.4033   -4.2910 C   0  0  0  0  0
   13.8542    2.0638   -0.8901 C   0  0  0  0  0
   12.5872    2.5952   -0.6515 C   0  0  0  0  0
    8.6549   -5.8621   -1.2556 H   0  0  0  0  0
   10.2679   -6.5918   -1.0873 H   0  0  0  0  0
    9.6788   -6.0390   -2.6727 H   0  0  0  0  0
   10.2465   -4.2491   -0.2573 H   0  0  0  0  0
   11.7420   -4.5115   -2.9468 H   0  0  0  0  0
   12.3333   -5.1357   -1.3880 H   0  0  0  0  0
   12.1729   -3.3957   -1.6629 H   0  0  0  0  0
   11.1268   -0.2148    0.3825 H   0  0  0  0  0
    7.4614    0.5262   -1.7730 H   0  0  0  0  0
    7.5752   -1.8310   -2.5861 H   0  0  0  0  0
   10.2360    3.9910   -0.9605 H   0  0  0  0  0
    9.5606    2.9454   -2.2179 H   0  0  0  0  0
   11.0354    1.5504   -3.4892 H   0  0  0  0  0
   15.9617    1.2614   -3.1551 H   0  0  0  0  0
   16.1469    1.0431   -1.4304 H   0  0  0  0  0
   16.5671   -1.0762   -2.2386 H   0  0  0  0  0
   14.9183   -1.2348   -1.6544 H   0  0  0  0  0
   15.3813   -2.2465   -3.7876 H   0  0  0  0  0
   13.1261   -1.5470   -3.3290 H   0  0  0  0  0
   13.5873   -1.5861   -5.0234 H   0  0  0  0  0
   14.0964    0.9419   -4.8870 H   0  0  0  0  0
   12.4325    0.4079   -4.8964 H   0  0  0  0  0
   14.6364    2.2238   -0.1503 H   0  0  0  0  0
   12.4171    3.1517    0.2696 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  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
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  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 36  1  0  0  0
 14 37  1  0  0  0
 15 25  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1078461

>  <PubChem CID>
46882794

>  <Formula>
C19H24N2O3S

>  <Molecular Weight>
360.472000

>  <IUPAC Name>
7-[(6-propan-2-yloxypyridin-3-yl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)OC1=NC=C(C=C1)S(=O)(=O)CC2=CC3=C(CCNCC3)C=C2

>  <Isomeric SMILES>
CC(C)OC1=NC=C(C=C1)S(=O)(=O)CC2=CC3=C(CCNCC3)C=C2

>  <InChI Std. ID>
InChI=1S/C19H24N2O3S/c1-14(2)24-19-6-5-18(12-21-19)25(22,23)13-15-3-4-16-7-9-20-10-8-17(16)11-15/h3-6,11-12,14,20H,7-10,13H2,1-2H3

>  <InChI Key>
BMTKUMNAVZOJQX-UHFFFAOYSA-N

