
 CHEMBL1762259

 51 53  0  0  0  0  0  0  0  0999 V2000
   13.0925    2.1191    3.4838 C   0  0  0  0  0
   12.6417    3.3787    2.7190 C   0  0  0  0  0
   12.5821    4.5553    3.7037 C   0  0  0  0  0
   13.6821    3.6613    1.6217 C   0  0  0  0  0
   11.3099    3.1133    2.1511 N   0  0  0  0  0
   10.6289    3.9454    1.3104 C   0  0  0  0  0
   11.0353    5.0228    0.9135 O   0  0  0  0  0
    9.3925    3.4290    0.9599 N   0  0  0  0  0
    8.3969    4.0483   -0.2204 S   0  0  0  0  0
    9.1795    4.4175   -1.3784 O   0  0  0  0  0
    7.3310    3.0714   -0.3613 O   0  0  0  0  0
    7.7055    5.4990    0.4985 C   0  0  0  0  0
    6.4381    5.5411    1.1069 C   0  0  0  0  0
    6.0386    6.7888    1.6108 C   0  0  0  0  0
    6.8365    7.9090    1.4201 C   0  0  0  0  0
    8.0180    7.8832    0.7813 N   0  0  0  0  0
    8.4297    6.6752    0.3333 C   0  0  0  0  0
    5.6581    4.3921    1.3320 N   0  0  0  0  0
    4.1984    4.5024    1.4150 C   0  0  0  0  0
    3.5583    4.8449    0.0521 C   0  0  0  0  0
    3.3023    3.5124   -0.6678 C   0  0  0  0  0
    3.0575    2.6031    0.4939 C   0  0  0  0  0
    2.4308    1.3685    0.4932 C   0  0  0  0  0
    2.3123    0.6865    1.7057 C   0  0  0  0  0
    2.8344    1.2333    2.8888 C   0  0  0  0  0
    3.4844    2.4700    2.8756 C   0  0  0  0  0
    3.5849    3.1496    1.6711 C   0  0  0  0  0
   13.1367    1.2494    2.8173 H   0  0  0  0  0
   12.3932    1.8735    4.2914 H   0  0  0  0  0
   14.0853    2.2526    3.9281 H   0  0  0  0  0
   11.8686    4.3553    4.5115 H   0  0  0  0  0
   12.2665    5.4811    3.2120 H   0  0  0  0  0
   13.5616    4.7398    4.1596 H   0  0  0  0  0
   13.7112    2.8482    0.8875 H   0  0  0  0  0
   14.6867    3.7639    2.0488 H   0  0  0  0  0
   13.4697    4.5873    1.0788 H   0  0  0  0  0
   10.8145    2.3069    2.4950 H   0  0  0  0  0
    9.0675    2.5392    1.3108 H   0  0  0  0  0
    5.1134    6.9195    2.1588 H   0  0  0  0  0
    6.5311    8.8824    1.7938 H   0  0  0  0  0
    9.3929    6.6909   -0.1741 H   0  0  0  0  0
    5.9221    3.6140    0.7125 H   0  0  0  0  0
    3.8740    5.1975    2.1960 H   0  0  0  0  0
    4.1473    5.5326   -0.5625 H   0  0  0  0  0
    2.5893    5.3321    0.2354 H   0  0  0  0  0
    4.1852    3.1847   -1.2260 H   0  0  0  0  0
    2.4390    3.5805   -1.3357 H   0  0  0  0  0
    2.0314    0.9423   -0.4216 H   0  0  0  0  0
    1.8108   -0.2780    1.7346 H   0  0  0  0  0
    2.7293    0.6877    3.8235 H   0  0  0  0  0
    3.8899    2.8920    3.7895 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762259

>  <PubChem CID>
54583450

>  <Formula>
C19H24N4O3S

>  <Molecular Weight>
388.486000

>  <IUPAC Name>
1-tert-butyl-3-[4-(2,3-dihydro-1H-inden-1-ylamino)pyridin-3-yl]sulfonylurea

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2CCC3=CC=CC=C23

>  <Isomeric SMILES>
CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2CCC3=CC=CC=C23

>  <InChI Std. ID>
InChI=1S/C19H24N4O3S/c1-19(2,3)22-18(24)23-27(25,26)17-12-20-11-10-16(17)21-15-9-8-13-6-4-5-7-14(13)15/h4-7,10-12,15H,8-9H2,1-3H3,(H,20,21)(H2,22,23,24)

>  <InChI Key>
GHEZILJZCGFHBE-UHFFFAOYSA-N

