
 CHEMBL266018

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2624    3.2945    3.8387 C   0  0  0  0  0
    2.6978    3.1736    3.3532 C   0  0  0  0  0
    2.8190    2.1963    2.1804 C   0  0  0  0  0
    4.2683    1.9490    1.7447 C   0  0  0  0  0
    4.9394    3.1666    1.1525 C   0  0  0  0  0
    4.7924    3.4654   -0.2096 C   0  0  0  0  0
    5.3903    4.6050   -0.7518 C   0  0  0  0  0
    6.1367    5.4521    0.0732 C   0  0  0  0  0
    6.2686    5.1825    1.4368 C   0  0  0  0  0
    5.6843    4.0324    1.9680 C   0  0  0  0  0
    6.8907    6.9089   -0.6200 S   0  0  0  0  0
    6.1798    7.2164   -1.8439 O   0  0  0  0  0
    7.0307    7.8920    0.4329 O   0  0  0  0  0
    8.4214    6.3517   -1.0945 N   0  0  0  0  0
    9.3111    5.9019   -0.0782 C   0  0  0  0  0
   10.0359    6.8348    0.6617 C   0  0  0  0  0
   10.8809    6.4226    1.7056 C   0  0  0  0  0
   10.9462    5.0571    2.0366 C   0  0  0  0  0
   11.7780    4.5738    3.2017 C   0  0  0  0  0
   13.2777    4.8429    3.0360 C   0  0  0  0  0
   13.6886    6.2110    3.3674 N   0  0  0  0  0
   13.1993    7.2069    2.4070 C   0  0  0  0  0
   11.6850    7.4559    2.4605 C   0  0  0  0  0
   10.2023    4.1301    1.2878 C   0  0  0  0  0
    9.3994    4.5477    0.2262 C   0  0  0  0  0
    1.2025    4.0160    4.6598 H   0  0  0  0  0
    0.8887    2.3328    4.2036 H   0  0  0  0  0
    0.6042    3.6394    3.0350 H   0  0  0  0  0
    3.3314    2.8411    4.1835 H   0  0  0  0  0
    3.0442    4.1686    3.0545 H   0  0  0  0  0
    2.2280    2.5646    1.3326 H   0  0  0  0  0
    2.3839    1.2329    2.4749 H   0  0  0  0  0
    4.2821    1.1440    0.9980 H   0  0  0  0  0
    4.8586    1.5753    2.5901 H   0  0  0  0  0
    4.2046    2.8145   -0.8543 H   0  0  0  0  0
    5.2595    4.8273   -1.8085 H   0  0  0  0  0
    6.8314    5.8509    2.0852 H   0  0  0  0  0
    5.7972    3.8229    3.0301 H   0  0  0  0  0
    8.3574    5.7765   -1.9325 H   0  0  0  0  0
    9.9440    7.8916    0.4171 H   0  0  0  0  0
   11.3980    5.0196    4.1302 H   0  0  0  0  0
   11.6408    3.4909    3.3192 H   0  0  0  0  0
   13.8051    4.1841    3.7368 H   0  0  0  0  0
   13.6232    4.5663    2.0320 H   0  0  0  0  0
   14.7087    6.2451    3.3686 H   0  0  0  0  0
   13.5271    6.9562    1.3901 H   0  0  0  0  0
   13.6938    8.1513    2.6654 H   0  0  0  0  0
   11.3299    7.5141    3.4968 H   0  0  0  0  0
   11.4983    8.4464    2.0254 H   0  0  0  0  0
   10.2356    3.0711    1.5350 H   0  0  0  0  0
    8.8250    3.8105   -0.3268 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  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 38  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 39  1  0  0  0
 15 25  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 40  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 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL266018

>  <PubChem CID>
9863611

>  <Formula>
C20H26N2O2S

>  <Molecular Weight>
358.500000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(CCNCC3)C=C2

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(CCNCC3)C=C2

>  <InChI Std. ID>
InChI=1S/C20H26N2O2S/c1-2-3-4-16-5-9-20(10-6-16)25(23,24)22-19-8-7-17-11-13-21-14-12-18(17)15-19/h5-10,15,21-22H,2-4,11-14H2,1H3

>  <InChI Key>
DFONPZSBELPUSI-UHFFFAOYSA-N

