
 SCHEMBL1032242

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.5815   -5.0627   -1.4750 C   0  0  0  0  0
    2.5056   -4.1339   -0.6836 C   0  0  0  0  0
    3.9842   -4.3733   -1.0158 C   0  0  0  0  0
    4.3821   -3.8201   -2.3821 C   0  0  0  0  0
    3.9922   -2.4165   -2.5461 N   0  0  0  0  0
    2.5810   -2.1431   -2.2801 C   0  0  0  0  0
    2.1580   -2.6554   -0.9031 C   0  0  0  0  0
    4.9264   -1.5347   -3.0750 C   0  0  0  0  0
    6.1006   -1.8785   -3.2672 O   0  0  0  0  0
    4.5125   -0.1533   -3.6037 C   0  0  0  0  0
    3.6393   -0.2941   -4.8636 C   0  0  0  0  0
    4.3392   -1.0964   -5.9639 C   0  0  0  0  0
    3.5068   -1.2407   -7.1518 N   0  0  0  0  0
    3.5233   -0.3734   -8.2160 C   0  0  0  0  0
    2.6651   -0.8611   -9.1764 C   0  0  0  0  0
    2.1002   -2.0562   -8.6689 C   0  0  0  0  0
    2.6239   -2.2644   -7.4075 C   0  0  0  0  0
    2.3161   -3.3319   -6.5171 C   0  0  0  0  0
    2.0712   -4.1753   -5.7576 N   0  0  0  0  0
    3.8706    0.7797   -2.6752 N   0  0  0  0  0
    4.6036    1.2459   -1.2503 S   0  0  0  0  0
    3.5871    2.0006   -0.5453 O   0  0  0  0  0
    5.2446    0.1005   -0.6525 O   0  0  0  0  0
    5.8403    2.4073   -1.7799 C   0  0  0  0  0
    7.1564    1.9613   -1.9832 C   0  0  0  0  0
    8.1659    2.8511   -2.3513 C   0  0  0  0  0
    7.8923    4.2134   -2.5220 C   0  0  0  0  0
    6.5845    4.6895   -2.3086 C   0  0  0  0  0
    5.5906    3.7834   -1.9352 C   0  0  0  0  0
    4.4348    4.5129   -1.7447 N   0  0  0  0  0
    4.6561    5.8344   -2.0259 C   0  0  0  0  0
    5.9802    5.9755   -2.3724 C   0  0  0  0  0
    0.5369   -4.8993   -1.1884 H   0  0  0  0  0
    1.8207   -6.1112   -1.2667 H   0  0  0  0  0
    1.6591   -4.9110   -2.5552 H   0  0  0  0  0
    2.3549   -4.3655    0.3789 H   0  0  0  0  0
    4.2187   -5.4432   -0.9671 H   0  0  0  0  0
    4.5967   -3.8808   -0.2496 H   0  0  0  0  0
    5.4593   -3.9557   -2.5206 H   0  0  0  0  0
    3.8915   -4.3846   -3.1838 H   0  0  0  0  0
    2.3592   -1.0804   -2.3331 H   0  0  0  0  0
    1.9981   -2.6295   -3.0698 H   0  0  0  0  0
    2.6737   -2.0612   -0.1371 H   0  0  0  0  0
    1.0838   -2.4905   -0.7595 H   0  0  0  0  0
    5.4436    0.3360   -3.9228 H   0  0  0  0  0
    3.3951    0.7058   -5.2475 H   0  0  0  0  0
    2.6756   -0.7577   -4.6245 H   0  0  0  0  0
    4.6051   -2.1059   -5.6346 H   0  0  0  0  0
    5.2663   -0.6003   -6.2742 H   0  0  0  0  0
    4.1485    0.5108   -8.2122 H   0  0  0  0  0
    2.4691   -0.4064  -10.1395 H   0  0  0  0  0
    1.3835   -2.6942   -9.1720 H   0  0  0  0  0
    2.8725    0.9661   -2.7224 H   0  0  0  0  0
    7.4063    0.9096   -1.8437 H   0  0  0  0  0
    9.1812    2.4876   -2.4962 H   0  0  0  0  0
    8.6881    4.9003   -2.7982 H   0  0  0  0  0
    3.5629    4.1192   -1.4081 H   0  0  0  0  0
    3.8604    6.5619   -1.9350 H   0  0  0  0  0
    6.4685    6.9070   -2.6288 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 18 19  3  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 32  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1032242

>  <PubChem CID>
66883409

>  <Formula>
C23H27N5O3S

>  <Molecular Weight>
453.561000

>  <IUPAC Name>
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-7-sulfonamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC=CC4=C3NC=C4

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC=CC4=C3NC=C4

>  <InChI Std. ID>
InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)20(10-15-27-12-3-5-19(27)16-24)26-32(30,31)21-6-2-4-18-7-11-25-22(18)21/h2-7,11-12,17,20,25-26H,8-10,13-15H2,1H3

>  <InChI Key>
GBVLJBAWHKWOMX-UHFFFAOYSA-N

