
 CHEMBL3398288

 38 41  0  0  0  0  0  0  0  0999 V2000
    0.8970   -0.0059    0.5591 C   0  0  0  0  0
    2.2423   -0.3424   -0.0820 C   0  0  0  0  0
    2.0452   -0.7996   -1.5258 C   0  0  0  0  0
    3.1430    0.7781   -0.0060 N   0  0  0  0  0
    4.5131    0.8184    0.0132 C   0  0  0  0  0
    4.5092    2.1623   -0.2472 C   0  0  0  0  0
    3.0714    2.0954   -0.3572 C   0  0  0  0  0
    2.2264    2.8749   -0.6987 O   0  0  0  0  0
    5.6440    2.9018   -0.3685 C   0  0  0  0  0
    6.8376    2.1791   -0.2003 C   0  0  0  0  0
    6.8509    0.7652    0.0563 C   0  0  0  0  0
    5.6330    0.0615    0.1623 C   0  0  0  0  0
    8.1277    0.0684    0.1952 C   0  0  0  0  0
    9.4526    0.4371    0.1528 C   0  0  0  0  0
   10.1883   -0.7624    0.3640 C   0  0  0  0  0
    9.3408   -1.7906    0.5230 N   0  0  0  0  0
    8.0687   -1.2735    0.4181 O   0  0  0  0  0
   11.6371   -0.9502    0.4176 C   0  0  0  0  0
   12.1938   -2.2093    0.6490 C   0  0  0  0  0
   13.5253   -2.4647    0.7146 N   0  0  0  0  0
   14.3443   -1.4113    0.5405 C   0  0  0  0  0
   13.9091   -0.1195    0.3045 C   0  0  0  0  0
   12.5333    0.1112    0.2425 C   0  0  0  0  0
   16.0165   -1.7750    0.6315 Cl  0  0  0  0  0
    1.0325    0.3305    1.5928 H   0  0  0  0  0
    0.2410   -0.8825    0.5712 H   0  0  0  0  0
    0.3819    0.7940    0.0158 H   0  0  0  0  0
    2.6953   -1.1621    0.4892 H   0  0  0  0  0
    1.6110   -0.0042   -2.1415 H   0  0  0  0  0
    1.3808   -1.6688   -1.5724 H   0  0  0  0  0
    3.0015   -1.0828   -1.9789 H   0  0  0  0  0
    5.6254    3.9590   -0.5969 H   0  0  0  0  0
    7.7761    2.7244   -0.2875 H   0  0  0  0  0
    5.5794   -1.0031    0.3510 H   0  0  0  0  0
    9.8367    1.4320   -0.0081 H   0  0  0  0  0
   11.5680   -3.0879    0.7953 H   0  0  0  0  0
   14.6166    0.6913    0.1714 H   0  0  0  0  0
   12.1863    1.1234    0.0572 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  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 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 35  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 36  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 37  1  0  0  0
 23 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398288

>  <PubChem CID>
118727357

>  <Formula>
C18H14ClN3O2

>  <Molecular Weight>
339.779000

>  <IUPAC Name>
4-[3-(6-chloropyridin-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>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H14ClN3O2/c1-10(2)22-15-7-11(3-5-13(15)18(22)23)16-8-14(21-24-16)12-4-6-17(19)20-9-12/h3-10H,1-2H3

>  <InChI Key>
BCKAIYZXBJNYGS-UHFFFAOYSA-N

