
 CHEMBL75029

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.2954   -1.1591    2.1232 C   0  0  0  0  0
    3.6388   -0.6152    0.8048 N   0  0  0  0  0
    2.5330   -0.8519   -0.1255 C   0  0  0  0  0
    3.9584    0.8206    0.9286 C   0  0  0  0  0
    4.4946    1.4693   -0.3635 C   0  0  0  0  0
    4.8452    2.9120   -0.1470 C   0  0  0  0  0
    6.1043    3.4258    0.0633 C   0  0  0  0  0
    5.9918    4.7839    0.2447 N   0  0  0  0  0
    4.6635    5.1751    0.2508 C   0  0  0  0  0
    3.9376    4.0179   -0.0892 C   0  0  0  0  0
    2.5411    4.1024   -0.2600 C   0  0  0  0  0
    1.8964    5.3217   -0.0813 C   0  0  0  0  0
    2.6176    6.4441    0.3109 C   0  0  0  0  0
    4.0079    6.3995    0.5122 C   0  0  0  0  0
    4.7469    7.4513    0.9697 O   0  0  0  0  0
    4.0622    8.6594    1.2778 C   0  0  0  0  0
    7.3640    5.7464    0.5812 S   0  0  0  0  0
    8.5153    4.9207    0.2511 O   0  0  0  0  0
    7.1688    7.0287   -0.0620 O   0  0  0  0  0
    7.3699    5.9233    2.3470 C   0  0  0  0  0
    7.4514    4.7758    3.1477 C   0  0  0  0  0
    7.5364    4.9055    4.5350 C   0  0  0  0  0
    7.5501    6.1754    5.1116 C   0  0  0  0  0
    7.4788    7.3185    4.3130 C   0  0  0  0  0
    7.3925    7.1954    2.9235 C   0  0  0  0  0
    7.6755    6.3321    6.8204 Cl  0  0  0  0  0
    4.1316   -1.0390    2.8211 H   0  0  0  0  0
    3.0971   -2.2348    2.0575 H   0  0  0  0  0
    2.4131   -0.6715    2.5541 H   0  0  0  0  0
    2.2684   -1.9153   -0.1486 H   0  0  0  0  0
    2.8174   -0.5924   -1.1498 H   0  0  0  0  0
    1.6365   -0.2820    0.1443 H   0  0  0  0  0
    4.7332    0.9386    1.6992 H   0  0  0  0  0
    3.0810    1.3749    1.2889 H   0  0  0  0  0
    3.7530    1.4121   -1.1678 H   0  0  0  0  0
    5.3813    0.9230   -0.7090 H   0  0  0  0  0
    7.0692    2.9334    0.0853 H   0  0  0  0  0
    1.9654    3.2222   -0.5338 H   0  0  0  0  0
    0.8215    5.3905   -0.2295 H   0  0  0  0  0
    2.0559    7.3619    0.4588 H   0  0  0  0  0
    4.8055    9.3900    1.6103 H   0  0  0  0  0
    3.3546    8.5068    2.0996 H   0  0  0  0  0
    3.5628    9.0735    0.3956 H   0  0  0  0  0
    7.4798    3.7822    2.7061 H   0  0  0  0  0
    7.6095    4.0170    5.1577 H   0  0  0  0  0
    7.5037    8.3061    4.7669 H   0  0  0  0  0
    7.3551    8.0883    2.3029 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  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
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 37  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 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 16 43  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 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 26  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>
CHEMBL75029

>  <PubChem CID>
12017574

>  <Formula>
C19H21ClN2O3S

>  <Molecular Weight>
392.898000

>  <IUPAC Name>
2-[1-(4-chlorophenyl)sulfonyl-7-methoxyindol-3-yl]-N,N-dimethylethanamine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCC1=CN(C2=C1C=CC=C2OC)S(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CN(C)CCC1=CN(C2=C1C=CC=C2OC)S(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H21ClN2O3S/c1-21(2)12-11-14-13-22(19-17(14)5-4-6-18(19)25-3)26(23,24)16-9-7-15(20)8-10-16/h4-10,13H,11-12H2,1-3H3

>  <InChI Key>
AJHPZVCDJLLSRJ-UHFFFAOYSA-N

