
 CHEMBL1524350

 64 67  0  0  0  0  0  0  0  0999 V2000
    2.9304    2.2108    3.2197 C   0  0  0  0  0
    3.6775    1.6268    2.0577 C   0  0  0  0  0
    3.8745    0.2455    1.9706 C   0  0  0  0  0
    4.5439   -0.3115    0.8758 C   0  0  0  0  0
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    5.7254   -0.0524   -1.3910 C   0  0  0  0  0
    6.5175   -1.2642   -1.1641 N   0  0  0  0  0
    5.9635   -2.5597   -1.3602 C   0  0  0  0  0
    4.6438   -2.7675   -1.7956 C   0  0  0  0  0
    4.1396   -4.0588   -1.9897 C   0  0  0  0  0
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    6.2450   -4.9813   -1.2971 C   0  0  0  0  0
    6.7473   -3.6839   -1.1039 C   0  0  0  0  0
    8.1175   -3.5121   -0.5991 C   0  0  0  0  0
    8.7786   -4.5079   -0.3085 O   0  0  0  0  0
    8.5809   -2.2115   -0.4709 N   0  0  0  0  0
    7.8328   -1.0743   -0.7488 C   0  0  0  0  0
    8.3107    0.0548   -0.6174 O   0  0  0  0  0
    9.9419   -2.0287    0.0358 C   0  0  0  0  0
   10.0190   -2.0375    1.5664 C   0  0  0  0  0
    9.3013   -0.8545    2.2134 C   0  0  0  0  0
    9.4728   -0.8875    3.7162 C   0  0  0  0  0
   10.5712   -0.9687    4.2560 O   0  0  0  0  0
    8.2872   -0.8265    4.4096 N   0  0  0  0  0
    8.2872   -0.7487    5.8539 C   0  0  0  0  0
    6.8863   -0.8456    6.4059 C   0  0  0  0  0
    6.1187   -1.9938    6.1344 C   0  0  0  0  0
    4.8193   -2.1167    6.6239 C   0  0  0  0  0
    4.2707   -1.0948    7.3920 C   0  0  0  0  0
    5.0242    0.0445    7.6824 C   0  0  0  0  0
    6.3349    0.1682    7.2080 C   0  0  0  0  0
    7.1215    1.2650    7.4430 O   0  0  0  0  0
    6.8894    1.9468    8.6706 C   0  0  0  0  0
    1.8572    2.0289    3.1041 H   0  0  0  0  0
    3.0917    3.2914    3.2941 H   0  0  0  0  0
    3.2711    1.7632    4.1591 H   0  0  0  0  0
    3.5039   -0.4091    2.7571 H   0  0  0  0  0
    4.6715   -1.3898    0.8514 H   0  0  0  0  0
    5.1730    2.5475   -0.8552 H   0  0  0  0  0
    3.9942    3.5183    1.0600 H   0  0  0  0  0
    6.4010    0.7206   -1.7814 H   0  0  0  0  0
    4.9939   -0.1999   -2.1910 H   0  0  0  0  0
    3.9608   -1.9460   -1.9875 H   0  0  0  0  0
    3.1153   -4.1944   -2.3307 H   0  0  0  0  0
    4.5527   -6.1708   -1.8974 H   0  0  0  0  0
    6.8710   -5.8488   -1.0948 H   0  0  0  0  0
   10.3682   -1.0969   -0.3530 H   0  0  0  0  0
   10.5705   -2.8409   -0.3496 H   0  0  0  0  0
   11.0771   -2.0233    1.8564 H   0  0  0  0  0
    9.6035   -2.9733    1.9603 H   0  0  0  0  0
    8.2352   -0.8763    1.9662 H   0  0  0  0  0
    9.7089    0.0966    1.8529 H   0  0  0  0  0
    7.4587   -0.5016    3.9279 H   0  0  0  0  0
    8.7848    0.1876    6.1258 H   0  0  0  0  0
    8.9003   -1.5642    6.2564 H   0  0  0  0  0
    6.5403   -2.7993    5.5352 H   0  0  0  0  0
    4.2370   -3.0077    6.4041 H   0  0  0  0  0
    3.2542   -1.1826    7.7668 H   0  0  0  0  0
    4.5594    0.8300    8.2693 H   0  0  0  0  0
    6.8390    1.2505    9.5149 H   0  0  0  0  0
    5.9853    2.5601    8.6105 H   0  0  0  0  0
    7.7360    2.6186    8.8426 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 13 14  1  0  0  0
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 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1524350

>  <PubChem CID>
15989150

>  <Formula>
C28H29N3O4

>  <Molecular Weight>
471.557000

>  <IUPAC Name>
N-[(2-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CCCC(=O)NCC4=CC=CC=C4OC

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CCCC(=O)NCC4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C28H29N3O4/c1-20-13-15-21(16-14-20)19-31-24-10-5-4-9-23(24)27(33)30(28(31)34)17-7-12-26(32)29-18-22-8-3-6-11-25(22)35-2/h3-6,8-11,13-16H,7,12,17-19H2,1-2H3,(H,29,32)

>  <InChI Key>
ABEXBPDHFPLFNQ-UHFFFAOYSA-N

