
 CHEMBL1080899

 49 53  0  0  0  0  0  0  0  0999 V2000
    3.2666    2.4502    1.8584 C   0  0  0  0  0
    3.9127    1.1628    2.0597 N   0  0  0  0  0
    3.4002    0.4444    3.2236 C   0  0  0  0  0
    3.9972   -0.9392    3.0328 C   0  0  0  0  0
    3.9640   -1.1565    1.5157 C   0  0  0  0  0
    3.7348    0.2481    0.9229 C   0  0  0  0  0
    5.1353   -1.8798    1.0436 N   0  0  0  0  0
    6.3317   -1.3134    0.6933 C   0  0  0  0  0
    7.2005   -2.3267    0.3440 C   0  0  0  0  0
    6.5206   -3.5660    0.5038 C   0  0  0  0  0
    6.8737   -4.9220    0.3276 C   0  0  0  0  0
    5.9451   -5.9266    0.6169 C   0  0  0  0  0
    4.6723   -5.6016    1.0703 C   0  0  0  0  0
    4.2913   -4.2687    1.2458 C   0  0  0  0  0
    5.2285   -3.2614    0.9560 C   0  0  0  0  0
    8.8302   -2.1164   -0.1762 S   0  0  0  0  0
    8.8559   -2.8061   -1.4573 O   0  0  0  0  0
    9.1030   -0.6946   -0.0958 O   0  0  0  0  0
    9.9616   -2.9478    0.8884 C   0  0  0  0  0
   11.1043   -3.5085    0.2887 C   0  0  0  0  0
   12.0320   -4.1882    1.0646 C   0  0  0  0  0
   11.8099   -4.3158    2.4308 C   0  0  0  0  0
   10.6662   -3.7551    3.0266 C   0  0  0  0  0
    9.7175   -3.0414    2.2569 C   0  0  0  0  0
    8.6387   -2.4870    2.8480 N   0  0  0  0  0
    8.4509   -2.6459    4.1753 C   0  0  0  0  0
    9.3181   -3.3394    4.9897 C   0  0  0  0  0
   10.4460   -3.8958    4.4038 C   0  0  0  0  0
    3.6919    2.9582    0.9862 H   0  0  0  0  0
    3.4384    3.1016    2.7223 H   0  0  0  0  0
    2.1850    2.3569    1.7097 H   0  0  0  0  0
    2.3041    0.3883    3.2186 H   0  0  0  0  0
    3.7263    0.8953    4.1659 H   0  0  0  0  0
    5.0238   -0.9632    3.4208 H   0  0  0  0  0
    3.4242   -1.7060    3.5646 H   0  0  0  0  0
    3.0889   -1.7631    1.2512 H   0  0  0  0  0
    4.4008    0.5029    0.0932 H   0  0  0  0  0
    2.7049    0.3019    0.5444 H   0  0  0  0  0
    6.4960   -0.2434    0.7353 H   0  0  0  0  0
    7.8628   -5.1954   -0.0295 H   0  0  0  0  0
    6.2238   -6.9690    0.4851 H   0  0  0  0  0
    3.9613   -6.3946    1.2904 H   0  0  0  0  0
    3.2935   -4.0336    1.6013 H   0  0  0  0  0
   11.2723   -3.4071   -0.7827 H   0  0  0  0  0
   12.9215   -4.6162    0.6089 H   0  0  0  0  0
   12.5388   -4.8541    3.0337 H   0  0  0  0  0
    7.5510   -2.1841    4.5716 H   0  0  0  0  0
    9.1247   -3.4424    6.0509 H   0  0  0  0  0
   11.1503   -4.4424    5.0264 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1080899

>  <PubChem CID>
46880759

>  <Formula>
C22H21N3O2S

>  <Molecular Weight>
391.489000

>  <IUPAC Name>
8-[1-(1-methylpyrrolidin-3-yl)indol-3-yl]sulfonylquinoline

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC(C1)N2C=C(C3=CC=CC=C32)S(=O)(=O)C4=CC=CC5=C4N=CC=C5

>  <Isomeric SMILES>
CN1CCC(C1)N2C=C(C3=CC=CC=C32)S(=O)(=O)C4=CC=CC5=C4N=CC=C5

>  <InChI Std. ID>
InChI=1S/C22H21N3O2S/c1-24-13-11-17(14-24)25-15-21(18-8-2-3-9-19(18)25)28(26,27)20-10-4-6-16-7-5-12-23-22(16)20/h2-10,12,15,17H,11,13-14H2,1H3

>  <InChI Key>
AJEWXUIXKDZAJB-UHFFFAOYSA-N

