
 BDBM72680

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.9837   -0.4173   -2.9586 C   0  0  0  0  0
    1.5418   -0.9870   -1.7435 N   0  0  0  0  0
    2.7958   -1.5704   -1.8285 C   0  0  0  0  0
    3.3931   -1.7185   -2.8940 O   0  0  0  0  0
    3.4067   -1.9474   -0.5088 C   0  0  0  0  0
    2.3770   -2.5234    0.4268 C   0  0  0  0  0
    2.5869   -3.4873    1.1589 O   0  0  0  0  0
    1.1733   -1.8329    0.4323 N   0  0  0  0  0
    0.6847   -1.1267   -0.6585 C   0  0  0  0  0
   -0.4758   -0.7139   -0.6950 O   0  0  0  0  0
    0.2293   -2.1535    1.4898 C   0  0  0  0  0
    4.6673   -2.7939   -0.7104 C   0  0  0  0  0
    4.4637   -4.2084   -1.2195 C   0  0  0  0  0
    5.7000   -4.8838   -0.6428 C   0  0  0  0  0
    5.9510   -4.1080    0.5972 N   0  0  0  0  0
    5.3894   -2.9824    0.5654 N   0  0  0  0  0
    6.8797   -4.9284   -1.6026 C   0  0  0  0  0
    6.7620   -5.6306   -2.8155 C   0  0  0  0  0
    7.8328   -5.7006   -3.7109 C   0  0  0  0  0
    9.0378   -5.0786   -3.3979 C   0  0  0  0  0
    9.1810   -4.3901   -2.1971 C   0  0  0  0  0
    8.1084   -4.3178   -1.3033 C   0  0  0  0  0
   10.3578   -5.1670   -4.4976 Cl  0  0  0  0  0
    0.2920    0.3971   -2.7232 H   0  0  0  0  0
    0.4381   -1.2040   -3.4895 H   0  0  0  0  0
    1.7732   -0.0295   -3.6092 H   0  0  0  0  0
    3.7272   -1.0025   -0.0439 H   0  0  0  0  0
   -0.4427   -1.3104    1.6769 H   0  0  0  0  0
    0.7550   -2.3965    2.4183 H   0  0  0  0  0
   -0.3633   -3.0192    1.1770 H   0  0  0  0  0
    5.3520   -2.2620   -1.3859 H   0  0  0  0  0
    4.3719   -4.2564   -2.3083 H   0  0  0  0  0
    3.5673   -4.6699   -0.7932 H   0  0  0  0  0
    5.4676   -5.9176   -0.3590 H   0  0  0  0  0
    5.8313   -6.1329   -3.0731 H   0  0  0  0  0
    7.7202   -6.2433   -4.6456 H   0  0  0  0  0
   10.1228   -3.9096   -1.9460 H   0  0  0  0  0
    8.2484   -3.7785   -0.3681 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  5 27  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
M  END

>  <Chemical Name>
BDBM72680

>  <PubChem CID>
91898031

>  <Formula>
C15H15ClN4O3

>  <Molecular Weight>
334.760000

>  <IUPAC Name>
5-[5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=O)C(C(=O)N(C1=O)C)C2CC(N=N2)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CN1C(=O)C(C(=O)N(C1=O)C)C2CC(N=N2)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C15H15ClN4O3/c1-19-13(21)12(14(22)20(2)15(19)23)11-7-10(17-18-11)8-3-5-9(16)6-4-8/h3-6,10-12H,7H2,1-2H3

>  <InChI Key>
DXIGRVIOBUZFPV-UHFFFAOYSA-N

