
 CHEMBL93868

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.1146   -1.0035    2.0936 C   0  0  0  0  0
    3.4644   -0.5461    0.7447 N   0  0  0  0  0
    2.3031   -0.6843   -0.1366 C   0  0  0  0  0
    3.9526    0.8462    0.8054 C   0  0  0  0  0
    4.4929    1.3907   -0.5305 C   0  0  0  0  0
    5.0462    2.7769   -0.3770 C   0  0  0  0  0
    4.3346    3.9536   -0.4911 C   0  0  0  0  0
    5.1934    4.9967   -0.2508 N   0  0  0  0  0
    6.4634    4.5378    0.0357 C   0  0  0  0  0
    7.6676    5.1917    0.3557 C   0  0  0  0  0
    8.8064    4.4162    0.5925 C   0  0  0  0  0
    8.7557    3.0301    0.5174 C   0  0  0  0  0
    7.5595    2.3824    0.1992 C   0  0  0  0  0
    6.3940    3.1384   -0.0499 C   0  0  0  0  0
    4.6251    6.5852    0.0114 S   0  0  0  0  0
    5.7393    7.4845   -0.2088 O   0  0  0  0  0
    3.3951    6.6950   -0.7545 O   0  0  0  0  0
    4.2124    6.5776    1.7360 C   0  0  0  0  0
    5.1733    6.9472    2.6811 C   0  0  0  0  0
    4.8443    6.9249    4.0364 C   0  0  0  0  0
    3.5627    6.5456    4.4397 C   0  0  0  0  0
    2.6020    6.1931    3.4908 C   0  0  0  0  0
    2.9223    6.2115    2.1338 C   0  0  0  0  0
    3.9862   -0.9566    2.7561 H   0  0  0  0  0
    2.7937   -2.0511    2.0752 H   0  0  0  0  0
    2.3108   -0.4043    2.5372 H   0  0  0  0  0
    1.9183   -1.7104   -0.1103 H   0  0  0  0  0
    2.5753   -0.4943   -1.1795 H   0  0  0  0  0
    1.4886   -0.0064    0.1427 H   0  0  0  0  0
    4.7714    0.8936    1.5366 H   0  0  0  0  0
    3.1636    1.5118    1.1824 H   0  0  0  0  0
    3.6968    1.4212   -1.2837 H   0  0  0  0  0
    5.2704    0.7224   -0.9202 H   0  0  0  0  0
    3.2882    4.1293   -0.7091 H   0  0  0  0  0
    7.7433    6.2742    0.4030 H   0  0  0  0  0
    9.7470    4.9080    0.8317 H   0  0  0  0  0
    9.6523    2.4437    0.7026 H   0  0  0  0  0
    7.5328    1.2972    0.1438 H   0  0  0  0  0
    6.1721    7.2517    2.3773 H   0  0  0  0  0
    5.5857    7.2062    4.7807 H   0  0  0  0  0
    3.3099    6.5314    5.4976 H   0  0  0  0  0
    1.6023    5.9081    3.8106 H   0  0  0  0  0
    2.1643    5.9433    1.4010 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL93868

>  <PubChem CID>
9927441

>  <Formula>
C18H20N2O2S

>  <Molecular Weight>
328.430000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCC1=CN(C2=CC=CC=C21)S(=O)(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CN(C)CCC1=CN(C2=CC=CC=C21)S(=O)(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H20N2O2S/c1-19(2)13-12-15-14-20(18-11-7-6-10-17(15)18)23(21,22)16-8-4-3-5-9-16/h3-11,14H,12-13H2,1-2H3

>  <InChI Key>
NKLZWGMWROXIDH-UHFFFAOYSA-N

