
 CHEMBL3741065

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.1514   -1.0975    1.1564 C   0  0  0  0  0
    3.3293    0.0252    1.4423 O   0  0  0  0  0
    3.7714    1.2541    1.0270 C   0  0  0  0  0
    2.9108    2.3375    1.2530 C   0  0  0  0  0
    3.2725    3.6287    0.8358 C   0  0  0  0  0
    4.5165    3.8930    0.2390 C   0  0  0  0  0
    5.3742    2.7964    0.0530 C   0  0  0  0  0
    5.0055    1.4956    0.4275 C   0  0  0  0  0
    4.8994    5.2417   -0.1607 N   0  0  0  0  0
    4.4075    6.3227    0.5811 C   0  0  0  0  0
    3.7299    6.2494    1.6055 O   0  0  0  0  0
    4.7916    7.6761    0.1504 C   0  0  0  0  0
    4.2362    8.7883    0.8085 C   0  0  0  0  0
    4.6335   10.0769    0.4693 C   0  0  0  0  0
    5.6047   10.2528   -0.5072 C   0  0  0  0  0
    6.1532    9.1438   -1.1626 C   0  0  0  0  0
    5.7278    7.8383   -0.8633 C   0  0  0  0  0
    6.1898    6.6957   -1.5632 N   0  0  0  0  0
    5.7432    5.4031   -1.2705 C   0  0  0  0  0
    6.0764    4.4715   -2.0091 O   0  0  0  0  0
    7.0840    6.8348   -2.7244 C   0  0  0  0  0
    8.5692    6.6838   -2.4379 C   0  0  0  0  0
    9.0640    6.4070   -1.1503 C   0  0  0  0  0
   10.4313    6.2144   -0.9274 C   0  0  0  0  0
   11.3328    6.2968   -1.9838 C   0  0  0  0  0
   10.8683    6.5812   -3.2650 C   0  0  0  0  0
    9.5012    6.7750   -3.4907 C   0  0  0  0  0
    9.0097    7.1263   -5.1123 Cl  0  0  0  0  0
    1.6936    2.0651    1.8323 O   0  0  0  0  0
    1.2381    3.0560    2.7493 C   0  0  0  0  0
    3.6418   -1.9898    1.5326 H   0  0  0  0  0
    5.1141   -1.0242    1.6729 H   0  0  0  0  0
    4.2892   -1.2225    0.0773 H   0  0  0  0  0
    2.5437    4.4249    0.9414 H   0  0  0  0  0
    6.3679    2.9204   -0.3713 H   0  0  0  0  0
    5.7175    0.6985    0.2405 H   0  0  0  0  0
    3.4939    8.6507    1.5933 H   0  0  0  0  0
    4.1991   10.9353    0.9758 H   0  0  0  0  0
    5.9387   11.2555   -0.7655 H   0  0  0  0  0
    6.9195    9.3478   -1.9046 H   0  0  0  0  0
    6.8896    7.7851   -3.2310 H   0  0  0  0  0
    6.8111    6.0669   -3.4596 H   0  0  0  0  0
    8.3948    6.3201   -0.2979 H   0  0  0  0  0
   10.7903    5.9884    0.0744 H   0  0  0  0  0
   12.3939    6.1359   -1.8113 H   0  0  0  0  0
   11.5759    6.6427   -4.0884 H   0  0  0  0  0
    0.4567    2.6037    3.3676 H   0  0  0  0  0
    0.7901    3.9007    2.2169 H   0  0  0  0  0
    2.0391    3.3939    3.4166 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  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 41  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3741065

>  <PubChem CID>
16002587

>  <Formula>
C23H19ClN2O4

>  <Molecular Weight>
422.865000

>  <IUPAC Name>
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)quinazoline-2,4-dione

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4Cl)OC

>  <InChI Std. ID>
InChI=1S/C23H19ClN2O4/c1-29-20-12-11-16(13-21(20)30-2)26-22(27)17-8-4-6-10-19(17)25(23(26)28)14-15-7-3-5-9-18(15)24/h3-13H,14H2,1-2H3

>  <InChI Key>
AGVDSFYCZYCKNF-UHFFFAOYSA-N

