
 CHEMBL1078863

 71 74  0  0  0  0  0  0  0  0999 V2000
    7.8503   -2.1355   -0.3774 C   0  0  0  0  0
    6.9475   -1.1496    0.3473 C   0  0  0  0  0
    7.1113    0.2695   -0.1986 C   0  0  0  0  0
    6.1720    1.2484    0.5143 C   0  0  0  0  0
    6.3130    2.6689    0.0171 C   0  0  0  0  0
    6.0051    2.9922   -1.3129 C   0  0  0  0  0
    6.1313    4.3055   -1.7741 C   0  0  0  0  0
    6.5567    5.3007   -0.8945 C   0  0  0  0  0
    6.8444    5.0030    0.4391 C   0  0  0  0  0
    6.7252    3.6872    0.8899 C   0  0  0  0  0
    6.7668    6.9675   -1.4711 S   0  0  0  0  0
    6.5878    6.9620   -2.9083 O   0  0  0  0  0
    5.9934    7.8257   -0.6033 O   0  0  0  0  0
    8.4338    7.1982   -1.1751 N   0  0  0  0  0
    8.9074    8.5042   -1.5251 C   0  0  0  0  0
    8.7580    9.5639   -0.6296 C   0  0  0  0  0
    9.1491   10.8601   -0.9984 C   0  0  0  0  0
    9.6751   11.0853   -2.2783 C   0  0  0  0  0
   10.0155   12.4898   -2.7028 C   0  0  0  0  0
    8.7586   13.3684   -2.8226 C   0  0  0  0  0
    8.2152   14.0017   -1.5891 N   0  0  0  0  0
    7.8771   13.0046   -0.5351 C   0  0  0  0  0
    8.9656   12.0242   -0.0590 C   0  0  0  0  0
    6.9888   14.8075   -1.9446 C   0  0  0  0  0
    6.2398   15.4516   -0.7491 C   0  0  0  0  0
    7.0241   16.5984   -0.1177 C   0  0  0  0  0
    7.3864   17.6055   -1.1133 N   0  0  0  0  0
    8.0763   17.0870   -2.2942 C   0  0  0  0  0
    7.2646   15.9655   -2.9371 C   0  0  0  0  0
    7.2616   18.9475   -0.7838 C   0  0  0  0  0
    6.7576   19.3328    0.2718 O   0  0  0  0  0
    7.7757   19.9598   -1.7775 C   0  0  0  0  0
    9.8126   10.0149   -3.1720 C   0  0  0  0  0
    9.4226    8.7297   -2.7995 C   0  0  0  0  0
    7.7096   -3.1440    0.0243 H   0  0  0  0  0
    8.9041   -1.8652   -0.2564 H   0  0  0  0  0
    7.6227   -2.1624   -1.4479 H   0  0  0  0  0
    7.1820   -1.1667    1.4179 H   0  0  0  0  0
    5.9054   -1.4720    0.2378 H   0  0  0  0  0
    6.9087    0.2654   -1.2765 H   0  0  0  0  0
    8.1517    0.5956   -0.0741 H   0  0  0  0  0
    6.3692    1.2129    1.5933 H   0  0  0  0  0
    5.1282    0.9376    0.3823 H   0  0  0  0  0
    5.6625    2.2228   -2.0009 H   0  0  0  0  0
    5.8907    4.5353   -2.8092 H   0  0  0  0  0
    7.1595    5.7869    1.1254 H   0  0  0  0  0
    6.9525    3.4626    1.9307 H   0  0  0  0  0
    8.9488    6.4619   -1.6608 H   0  0  0  0  0
    8.3208    9.3807    0.3492 H   0  0  0  0  0
   10.7544   12.9336   -2.0253 H   0  0  0  0  0
   10.5070   12.4551   -3.6841 H   0  0  0  0  0
    9.0761   14.1729   -3.4924 H   0  0  0  0  0
    7.9680   12.8098   -3.3415 H   0  0  0  0  0
    6.9812   12.4387   -0.8239 H   0  0  0  0  0
    7.6313   13.5699    0.3697 H   0  0  0  0  0
    9.9202   12.5409    0.1019 H   0  0  0  0  0
    8.6766   11.6418    0.9290 H   0  0  0  0  0
    6.2765   14.1237   -2.4271 H   0  0  0  0  0
    5.9572   14.7183    0.0109 H   0  0  0  0  0
    5.2858   15.8510   -1.1224 H   0  0  0  0  0
    6.4242   17.0424    0.6836 H   0  0  0  0  0
    7.9536   16.2363    0.3366 H   0  0  0  0  0
    8.2442   17.8715   -3.0343 H   0  0  0  0  0
    9.0618   16.7318   -1.9731 H   0  0  0  0  0
    6.2979   16.3751   -3.2631 H   0  0  0  0  0
    7.7485   15.6271   -3.8567 H   0  0  0  0  0
    7.3340   19.8012   -2.7642 H   0  0  0  0  0
    8.8666   19.9087   -1.8255 H   0  0  0  0  0
    7.4910   20.9645   -1.4477 H   0  0  0  0  0
   10.1962   10.1788   -4.1765 H   0  0  0  0  0
    9.4984    7.9204   -3.5200 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 47  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 48  1  0  0  0
 15 34  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 32 69  1  0  0  0
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1078863

>  <PubChem CID>
46882347

>  <Formula>
C27H37N3O3S

>  <Molecular Weight>
483.671000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(CCN(CC3)C4CCN(CC4)C(=O)C)C=C2

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(CCN(CC3)C4CCN(CC4)C(=O)C)C=C2

>  <InChI Std. ID>
InChI=1S/C27H37N3O3S/c1-3-4-5-22-6-10-27(11-7-22)34(32,33)28-25-9-8-23-12-16-30(17-13-24(23)20-25)26-14-18-29(19-15-26)21(2)31/h6-11,20,26,28H,3-5,12-19H2,1-2H3

>  <InChI Key>
BNGJUFOQKFIMHD-UHFFFAOYSA-N

