
 SCHEMBL1036426

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.0741   -0.8935    0.7737 C   0  0  0  0  0
    2.4039   -1.0743   -0.7106 C   0  0  0  0  0
    1.1447   -1.1440   -1.5758 C   0  0  0  0  0
    0.4566    0.2105   -1.6528 C   0  0  0  0  0
    1.4046    1.2945   -2.1525 C   0  0  0  0  0
    2.6956    1.3251   -1.4593 N   0  0  0  0  0
    3.3403    0.0279   -1.2178 C   0  0  0  0  0
    3.5892    2.3919   -1.6391 C   0  0  0  0  0
    4.8050    2.2523   -1.4517 O   0  0  0  0  0
    3.0467    3.7878   -2.0395 C   0  0  0  0  0
    2.8572    4.6497   -0.7914 C   0  0  0  0  0
    1.8452    4.0944    0.2050 C   0  0  0  0  0
    1.6919    4.9750    1.3591 N   0  0  0  0  0
    2.3793    4.8203    2.5387 C   0  0  0  0  0
    1.9492    5.7912    3.4146 C   0  0  0  0  0
    0.9831    6.5701    2.7344 C   0  0  0  0  0
    0.8456    6.0539    1.4609 C   0  0  0  0  0
   -0.0146    6.5391    0.4300 C   0  0  0  0  0
   -0.7203    6.9014   -0.4099 N   0  0  0  0  0
    4.0823    4.3483   -2.9349 N   0  0  0  0  0
    3.9109    5.7941   -3.7384 S   0  0  0  0  0
    4.9358    5.8182   -4.7603 O   0  0  0  0  0
    2.5070    5.9288   -4.0586 O   0  0  0  0  0
    4.3800    6.9746   -2.4990 C   0  0  0  0  0
    5.6505    6.8106   -1.9111 C   0  0  0  0  0
    6.0601    7.6248   -0.8604 C   0  0  0  0  0
    5.2233    8.6270   -0.3682 C   0  0  0  0  0
    3.9724    8.7960   -0.9757 C   0  0  0  0  0
    3.5278    8.0032   -2.0405 C   0  0  0  0  0
    2.2208    8.4692   -2.3684 C   0  0  0  0  0
    1.9057    9.5014   -1.5156 C   0  0  0  0  0
    2.9707    9.6945   -0.6825 N   0  0  0  0  0
    2.9826   -0.9758    1.3803 H   0  0  0  0  0
    1.3806   -1.6713    1.1119 H   0  0  0  0  0
    1.6228    0.0807    0.9847 H   0  0  0  0  0
    2.9314   -2.0329   -0.8017 H   0  0  0  0  0
    0.4501   -1.8960   -1.1844 H   0  0  0  0  0
    1.4206   -1.4655   -2.5886 H   0  0  0  0  0
   -0.4111    0.1484   -2.3193 H   0  0  0  0  0
    0.0708    0.4879   -0.6649 H   0  0  0  0  0
    1.6144    1.1578   -3.2200 H   0  0  0  0  0
    0.8959    2.2539   -2.0361 H   0  0  0  0  0
    3.7867   -0.2824   -2.1717 H   0  0  0  0  0
    4.1680    0.1582   -0.5091 H   0  0  0  0  0
    2.1263    3.7088   -2.6178 H   0  0  0  0  0
    2.5071    5.6399   -1.0919 H   0  0  0  0  0
    3.8211    4.7990   -0.2869 H   0  0  0  0  0
    2.1541    3.1185    0.5930 H   0  0  0  0  0
    0.8577    3.9734   -0.2526 H   0  0  0  0  0
    3.1123    4.0325    2.6632 H   0  0  0  0  0
    2.2951    5.9239    4.4323 H   0  0  0  0  0
    0.4409    7.4189    3.1362 H   0  0  0  0  0
    4.9027    3.7770   -3.1504 H   0  0  0  0  0
    6.3176    6.0270   -2.2658 H   0  0  0  0  0
    7.0385    7.4712   -0.4098 H   0  0  0  0  0
    5.5393    9.2531    0.4607 H   0  0  0  0  0
    1.5625    8.0847   -3.1383 H   0  0  0  0  0
    1.0117   10.1054   -1.4311 H   0  0  0  0  0
    3.0180   10.3879    0.0513 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 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  8  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  2  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1036426

>  <PubChem CID>
58509216

>  <Formula>
C23H27N5O3S

>  <Molecular Weight>
453.561000

>  <IUPAC Name>
N-[4-(2-cyanopyrrol-1-yl)-1-(3-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCN(C1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC=CC4=C3C=CN4

>  <Isomeric SMILES>
CC1CCCN(C1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC=CC4=C3C=CN4

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

>  <InChI Key>
OXINRFPNXQUUAW-UHFFFAOYSA-N

