
 CHEMBL3398289

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.3168   -0.2473    1.1739 C   0  0  0  0  0
    2.2536   -0.3699   -0.0252 C   0  0  0  0  0
    1.4548   -0.5210   -1.3176 C   0  0  0  0  0
    3.1374    0.7609   -0.1003 N   0  0  0  0  0
    4.5019    0.8542   -0.0791 C   0  0  0  0  0
    4.4416    2.2134   -0.2353 C   0  0  0  0  0
    3.0019    2.1058   -0.2647 C   0  0  0  0  0
    2.1073    2.8944   -0.3938 O   0  0  0  0  0
    5.5457    3.0049   -0.3032 C   0  0  0  0  0
    6.7684    2.3196   -0.1983 C   0  0  0  0  0
    6.8390    0.8939   -0.0352 C   0  0  0  0  0
    5.6512    0.1361    0.0260 C   0  0  0  0  0
    8.1412    0.2388    0.0592 C   0  0  0  0  0
    9.4512    0.6592    0.0680 C   0  0  0  0  0
   10.2267   -0.5286    0.1632 C   0  0  0  0  0
    9.4208   -1.5997    0.2112 N   0  0  0  0  0
    8.1308   -1.1202    0.1536 O   0  0  0  0  0
   11.6775   -0.6640    0.1956 C   0  0  0  0  0
   12.2971   -1.8457   -0.2076 C   0  0  0  0  0
   13.6392   -2.0444   -0.2232 N   0  0  0  0  0
   14.4061   -1.0181    0.1962 C   0  0  0  0  0
   13.8932    0.1948    0.6275 C   0  0  0  0  0
   12.5094    0.3742    0.6238 C   0  0  0  0  0
   15.7803   -1.1426    0.2142 O   0  0  0  0  0
   16.2296   -2.4054   -0.2676 C   0  0  0  0  0
    1.8885   -0.1531    2.1038 H   0  0  0  0  0
    0.6749   -1.1302    1.2594 H   0  0  0  0  0
    0.6729    0.6353    1.0915 H   0  0  0  0  0
    2.8702   -1.2671    0.1084 H   0  0  0  0  0
    0.8165    0.3510   -1.4986 H   0  0  0  0  0
    0.8150   -1.4087   -1.2796 H   0  0  0  0  0
    2.1252   -0.6232   -2.1781 H   0  0  0  0  0
    5.4831    4.0771   -0.4325 H   0  0  0  0  0
    7.6845    2.9062   -0.2498 H   0  0  0  0  0
    5.6408   -0.9394    0.1468 H   0  0  0  0  0
    9.8063    1.6756   -0.0036 H   0  0  0  0  0
   11.7162   -2.6987   -0.5525 H   0  0  0  0  0
   14.5591    0.9826    0.9616 H   0  0  0  0  0
   12.1028    1.3194    0.9713 H   0  0  0  0  0
   17.3226   -2.4124   -0.2140 H   0  0  0  0  0
   15.9473   -2.5527   -1.3160 H   0  0  0  0  0
   15.8612   -3.2251    0.3590 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 25 40  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398289

>  <PubChem CID>
118727358

>  <Formula>
C19H17N3O3

>  <Molecular Weight>
335.363000

>  <IUPAC Name>
4-[3-(6-methoxypyridin-3-yl)-1,2-oxazol-5-yl]-7-propan-2-yl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N1C2=C(C1=O)C=CC(=C2)C3=CC(=NO3)C4=CN=C(C=C4)OC

>  <Isomeric SMILES>
CC(C)N1C2=C(C1=O)C=CC(=C2)C3=CC(=NO3)C4=CN=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C19H17N3O3/c1-11(2)22-16-8-12(4-6-14(16)19(22)23)17-9-15(21-25-17)13-5-7-18(24-3)20-10-13/h4-11H,1-3H3

>  <InChI Key>
AQJKDPFULWXVMO-UHFFFAOYSA-N

