
 CHEMBL76237

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.5182   -1.0771    2.4344 C   0  0  0  0  0
    3.6139   -0.5273    1.0785 N   0  0  0  0  0
    2.3279   -0.6812    0.3947 C   0  0  0  0  0
    4.0408    0.8852    1.1420 C   0  0  0  0  0
    4.3671    1.5013   -0.2305 C   0  0  0  0  0
    4.8991    2.8990   -0.1082 C   0  0  0  0  0
    6.2281    3.2703   -0.0883 C   0  0  0  0  0
    6.2869    4.6364    0.0236 N   0  0  0  0  0
    5.0215    5.1826    0.1090 C   0  0  0  0  0
    4.1314    4.1027    0.0245 C   0  0  0  0  0
    2.7449    4.3602    0.0876 C   0  0  0  0  0
    2.2716    5.6711    0.2059 C   0  0  0  0  0
    3.1731    6.7260    0.2935 C   0  0  0  0  0
    4.5554    6.5017    0.2465 C   0  0  0  0  0
    0.9080    5.7862    0.2494 O   0  0  0  0  0
    0.3773    7.0611   -0.0947 C   0  0  0  0  0
    7.7485    5.4591    0.3458 S   0  0  0  0  0
    8.8048    4.6173   -0.1898 O   0  0  0  0  0
    7.5711    6.8290   -0.0924 O   0  0  0  0  0
    7.8426    5.4225    2.1168 C   0  0  0  0  0
    8.4841    4.3538    2.7505 C   0  0  0  0  0
    8.5506    4.3223    4.1429 C   0  0  0  0  0
    7.9852    5.3547    4.8931 C   0  0  0  0  0
    7.3593    6.4268    4.2550 C   0  0  0  0  0
    7.2910    6.4682    2.8627 C   0  0  0  0  0
    4.4874   -1.0221    2.9426 H   0  0  0  0  0
    3.2443   -2.1377    2.4023 H   0  0  0  0  0
    2.7772   -0.5471    3.0438 H   0  0  0  0  0
    2.0052   -1.7287    0.4115 H   0  0  0  0  0
    2.4076   -0.4102   -0.6625 H   0  0  0  0  0
    1.5400   -0.0732    0.8537 H   0  0  0  0  0
    4.9517    0.9460    1.7537 H   0  0  0  0  0
    3.2833    1.4930    1.6554 H   0  0  0  0  0
    3.4752    1.5255   -0.8670 H   0  0  0  0  0
    5.1059    0.8767   -0.7489 H   0  0  0  0  0
    7.1301    2.6726   -0.1475 H   0  0  0  0  0
    2.0342    3.5400    0.0302 H   0  0  0  0  0
    2.8340    7.7514    0.4068 H   0  0  0  0  0
    5.2309    7.3509    0.2977 H   0  0  0  0  0
   -0.7099    6.9608   -0.1675 H   0  0  0  0  0
    0.7481    7.3949   -1.0701 H   0  0  0  0  0
    0.5901    7.8010    0.6831 H   0  0  0  0  0
    8.9349    3.5484    2.1742 H   0  0  0  0  0
    9.0465    3.4952    4.6456 H   0  0  0  0  0
    8.0390    5.3273    5.9793 H   0  0  0  0  0
    6.9280    7.2321    4.8451 H   0  0  0  0  0
    6.8110    7.3135    2.3760 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
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL76237

>  <PubChem CID>
6918542

>  <Formula>
C19H22N2O3S

>  <Molecular Weight>
358.456000

>  <IUPAC Name>
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCC1=CN(C2=C1C=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CN(C)CCC1=CN(C2=C1C=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3

>  <InChI Key>
AIJIQCBYMBZLJD-UHFFFAOYSA-N

