
 SCHEMBL1278923

 48 51  0  0  0  0  0  0  0  0999 V2000
    5.5632    6.3532    0.2932 C   0  0  0  0  0
    5.6244    5.0886   -0.4650 C   0  0  0  0  0
    5.3589    3.7693   -0.1584 C   0  0  0  0  0
    5.6283    3.0853   -1.3786 C   0  0  0  0  0
    6.0358    3.9301   -2.3323 N   0  0  0  0  0
    6.0283    5.1833   -1.7574 O   0  0  0  0  0
    5.5281    1.6381   -1.6834 C   0  0  0  0  0
    4.9011    3.2115    1.1413 C   0  0  0  0  0
    3.4450    3.1963    1.2113 N   0  0  0  0  0
    2.6191    2.2077    0.7566 C   0  0  0  0  0
    1.3282    2.6630    0.9106 C   0  0  0  0  0
    1.4928    3.9087    1.5660 C   0  0  0  0  0
    2.7768    4.2252    1.7687 N   0  0  0  0  0
    0.1662    2.0302    0.4923 N   0  0  0  0  0
    0.1177    0.8727   -0.2510 C   0  0  0  0  0
    1.0397    0.1602   -0.6323 O   0  0  0  0  0
   -1.3336    0.5919   -0.6006 C   0  0  0  0  0
   -2.0047    1.6542    0.1057 N   0  0  0  0  0
   -1.1007    2.5268    0.6950 C   0  0  0  0  0
   -1.4277    3.5507    1.2789 O   0  0  0  0  0
   -3.4197    1.9376   -0.0556 C   0  0  0  0  0
   -4.2913    0.8028    0.4262 C   0  0  0  0  0
   -4.1354    0.3304    1.7422 C   0  0  0  0  0
   -4.9085   -0.7305    2.2255 C   0  0  0  0  0
   -5.8604   -1.3401    1.4091 C   0  0  0  0  0
   -6.0539   -0.8814    0.1087 C   0  0  0  0  0
   -5.2801    0.1887   -0.3629 C   0  0  0  0  0
   -5.5488    0.6517   -1.7125 N   0  0  0  0  0
   -5.3698   -0.1588   -2.6302 O   0  0  0  0  0
   -5.9278    1.8224   -1.8425 O   0  0  0  0  0
    5.6932    7.2184   -0.3646 H   0  0  0  0  0
    6.3537    6.3801    1.0494 H   0  0  0  0  0
    4.5984    6.4568    0.7981 H   0  0  0  0  0
    5.5410    1.4535   -2.7627 H   0  0  0  0  0
    4.5987    1.2169   -1.2935 H   0  0  0  0  0
    6.3663    1.0971   -1.2339 H   0  0  0  0  0
    5.2689    3.8041    1.9867 H   0  0  0  0  0
    5.2480    2.1818    1.2806 H   0  0  0  0  0
    3.0154    1.2973    0.3314 H   0  0  0  0  0
    0.7329    4.6088    1.8916 H   0  0  0  0  0
   -1.4916    0.6986   -1.6766 H   0  0  0  0  0
   -1.6489   -0.3816   -0.2213 H   0  0  0  0  0
   -3.5550    2.1613   -1.1171 H   0  0  0  0  0
   -3.6866    2.8448    0.4980 H   0  0  0  0  0
   -3.4027    0.7908    2.4053 H   0  0  0  0  0
   -4.7669   -1.0806    3.2462 H   0  0  0  0  0
   -6.4564   -2.1658    1.7917 H   0  0  0  0  0
   -6.8058   -1.3501   -0.5231 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
M  CHG  2  28   1  30  -1
M  END

>  <Chemical Name>
SCHEMBL1278923

>  <PubChem CID>
57422445

>  <Formula>
C19H18N6O5

>  <Molecular Weight>
410.390000

>  <IUPAC Name>
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-nitrophenyl)methyl]imidazolidine-2,4-dione

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)N3C(=O)CN(C3=O)CC4=CC=CC=C4[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)N3C(=O)CN(C3=O)CC4=CC=CC=C4[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H18N6O5/c1-12-16(13(2)30-21-12)10-23-9-15(7-20-23)24-18(26)11-22(19(24)27)8-14-5-3-4-6-17(14)25(28)29/h3-7,9H,8,10-11H2,1-2H3

>  <InChI Key>
AIQFUPYNYPZKCS-UHFFFAOYSA-N

