
 CHEMBL511558

 46 50  0  0  0  0  0  0  0  0999 V2000
   -0.6382    1.2049   -0.2452 C   0  0  0  0  0
   -1.2569    0.5123    0.7881 C   0  0  0  0  0
   -0.5079   -0.3500    1.5882 C   0  0  0  0  0
    0.8632   -0.5293    1.3537 C   0  0  0  0  0
    1.5035    0.1320    0.2904 C   0  0  0  0  0
    0.7240    1.0162   -0.4886 C   0  0  0  0  0
    2.9382   -0.0049   -0.0346 C   0  0  0  0  0
    3.5720   -1.2059   -0.4322 C   0  0  0  0  0
    4.9485   -1.1196   -0.7117 C   0  0  0  0  0
    5.6088    0.1005   -0.6175 C   0  0  0  0  0
    7.0334    0.2497   -0.9095 C   0  0  0  0  0
    7.7447   -0.7071   -1.1885 O   0  0  0  0  0
    7.5171    1.5296   -0.8504 N   0  0  0  0  0
    6.7390    2.6180   -0.5216 C   0  0  0  0  0
    5.4873    2.5050   -0.2131 N   0  0  0  0  0
    4.9085    1.2314   -0.2595 C   0  0  0  0  0
    3.5947    1.1945    0.0324 N   0  0  0  0  0
    7.4078    3.9469   -0.5279 C   0  0  0  0  0
    6.9079    4.9601    0.3016 C   0  0  0  0  0
    7.5077    6.2225    0.3114 C   0  0  0  0  0
    8.6010    6.4768   -0.5151 C   0  0  0  0  0
    9.0956    5.4817   -1.3567 C   0  0  0  0  0
    8.4981    4.2173   -1.3684 C   0  0  0  0  0
    9.3385    8.0303   -0.5069 Cl  0  0  0  0  0
    2.9018   -2.5152   -0.6082 C   0  0  0  0  0
    3.4707   -3.6869   -0.0671 C   0  0  0  0  0
    2.8870   -4.9423   -0.2640 C   0  0  0  0  0
    1.7116   -5.0464   -0.9977 C   0  0  0  0  0
    1.1212   -3.9084   -1.5385 C   0  0  0  0  0
    1.7184   -2.6554   -1.3534 C   0  0  0  0  0
    0.9912   -6.5884   -1.2465 Cl  0  0  0  0  0
    1.7193   -1.5457    2.4637 Cl  0  0  0  0  0
   -1.2070    1.9011   -0.8567 H   0  0  0  0  0
   -2.3164    0.6579    0.9849 H   0  0  0  0  0
   -0.9958   -0.8700    2.4095 H   0  0  0  0  0
    1.1967    1.5824   -1.2917 H   0  0  0  0  0
    5.5076   -1.9967   -1.0332 H   0  0  0  0  0
    8.5094    1.6160   -1.0174 H   0  0  0  0  0
    6.0488    4.7717    0.9438 H   0  0  0  0  0
    7.1141    7.0006    0.9603 H   0  0  0  0  0
    9.9372    5.6876   -2.0136 H   0  0  0  0  0
    8.8789    3.4752   -2.0638 H   0  0  0  0  0
    4.3858   -3.6324    0.5220 H   0  0  0  0  0
    3.3574   -5.8270    0.1567 H   0  0  0  0  0
    0.2024   -3.9867   -2.1131 H   0  0  0  0  0
    1.2465   -1.7897   -1.8144 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 43  1  0  0  0
 27 28  2  0  0  0
 27 44  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 45  1  0  0  0
 30 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL511558

>  <PubChem CID>
135923696

>  <Formula>
C25H14Cl3N3O

>  <Molecular Weight>
478.757000

>  <IUPAC Name>
7-(2-chlorophenyl)-2,6-bis(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=C(C=C3C(=O)NC(=NC3=N2)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=C(C=C3C(=O)NC(=NC3=N2)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H14Cl3N3O/c26-16-9-5-14(6-10-16)19-13-20-24(29-22(19)18-3-1-2-4-21(18)28)30-23(31-25(20)32)15-7-11-17(27)12-8-15/h1-13H,(H,29,30,31,32)

>  <InChI Key>
ADTDLLKEQWBPQJ-UHFFFAOYSA-N

