
 CHEMBL3765337

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.9237    2.3237   -2.1429 C   0  0  0  0  0
    2.5202    1.1232   -1.2710 C   0  0  0  0  0
    1.0031    1.2017   -1.0074 C   0  0  0  0  0
    2.8052   -0.1730   -2.0466 C   0  0  0  0  0
    3.2456    1.1451    0.1036 C   0  0  0  0  0
    4.6883    1.1233    0.0500 N   0  0  0  0  0
    5.5068   -0.0138    0.0876 C   0  0  0  0  0
    6.8347    0.3931    0.0131 C   0  0  0  0  0
    7.8991   -0.4214    0.0079 N   0  0  0  0  0
    7.6124   -1.7508    0.0852 C   0  0  0  0  0
    6.2896   -2.2343    0.1866 C   0  0  0  0  0
    5.2077   -1.3488    0.1889 C   0  0  0  0  0
    8.7833   -2.6541    0.0631 C   0  0  0  0  0
   10.0077   -2.2544    0.6302 C   0  0  0  0  0
   11.1175   -3.1071    0.6104 C   0  0  0  0  0
   11.0330   -4.3811    0.0493 C   0  0  0  0  0
    9.8351   -4.7896   -0.5275 C   0  0  0  0  0
    8.7280   -3.9331   -0.5256 C   0  0  0  0  0
   12.6452   -2.5782    1.3467 S   0  0  0  0  0
   12.3336   -1.5541    2.3253 O   0  0  0  0  0
   13.3788   -3.7701    1.7295 O   0  0  0  0  0
   13.5026   -1.8144   -0.0045 C   0  0  0  0  0
    6.8431    1.7870   -0.0451 N   0  0  0  0  0
    5.5225    2.2648   -0.0120 C   0  0  0  0  0
    5.1633    3.4313   -0.0300 O   0  0  0  0  0
    8.0390    2.5722   -0.0999 C   0  0  0  0  0
    3.9813    2.2818   -2.4234 H   0  0  0  0  0
    2.7460    3.2701   -1.6208 H   0  0  0  0  0
    2.3451    2.3461   -3.0737 H   0  0  0  0  0
    0.7430    2.1130   -0.4572 H   0  0  0  0  0
    0.6597    0.3448   -0.4168 H   0  0  0  0  0
    0.4358    1.2071   -1.9451 H   0  0  0  0  0
    3.8603   -0.2544   -2.3262 H   0  0  0  0  0
    2.2235   -0.2120   -2.9750 H   0  0  0  0  0
    2.5366   -1.0554   -1.4559 H   0  0  0  0  0
    2.9067    0.3101    0.7289 H   0  0  0  0  0
    2.9616    2.0625    0.6362 H   0  0  0  0  0
    6.0955   -3.2992    0.2802 H   0  0  0  0  0
    4.1915   -1.7127    0.2722 H   0  0  0  0  0
   10.0865   -1.2724    1.0970 H   0  0  0  0  0
   11.8864   -5.0558    0.0574 H   0  0  0  0  0
    9.7575   -5.7759   -0.9794 H   0  0  0  0  0
    7.8154   -4.2815   -1.0058 H   0  0  0  0  0
   13.6587   -2.5551   -0.7918 H   0  0  0  0  0
   14.4670   -1.4579    0.3642 H   0  0  0  0  0
   12.9121   -0.9736   -0.3738 H   0  0  0  0  0
    7.7921    3.6371   -0.1166 H   0  0  0  0  0
    8.5962    2.3202   -1.0069 H   0  0  0  0  0
    8.6525    2.3620    0.7810 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3765337

>  <PubChem CID>
127042771

>  <Formula>
C19H23N3O3S

>  <Molecular Weight>
373.471000

>  <IUPAC Name>
1-(2,2-dimethylpropyl)-3-methyl-5-(3-methylsulfonylphenyl)imidazo[4,5-b]pyridin-2-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)CN1C2=C(N=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)N(C1=O)C

>  <Isomeric SMILES>
CC(C)(C)CN1C2=C(N=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)N(C1=O)C

>  <InChI Std. ID>
InChI=1S/C19H23N3O3S/c1-19(2,3)12-22-16-10-9-15(20-17(16)21(4)18(22)23)13-7-6-8-14(11-13)26(5,24)25/h6-11H,12H2,1-5H3

>  <InChI Key>
AAXUJXGZIUCCTL-UHFFFAOYSA-N

