
 CHEMBL181582

 59 63  0  0  0  0  0  0  0  0999 V2000
    0.0458    0.7286   -2.3472 C   0  0  0  0  0
    1.3756    0.2616   -2.5423 O   0  0  0  0  0
    2.2475    0.5127   -1.5180 C   0  0  0  0  0
    1.8939    0.6668   -0.1771 C   0  0  0  0  0
    2.8800    0.9037    0.7847 C   0  0  0  0  0
    4.2217    0.9856    0.4105 C   0  0  0  0  0
    4.5853    0.8205   -0.9294 C   0  0  0  0  0
    3.5928    0.5737   -1.8869 C   0  0  0  0  0
    5.9935    0.8802   -1.3336 C   0  0  0  0  0
    6.7565   -0.2172   -1.3569 C   0  0  0  0  0
    8.0484   -0.2008   -1.7778 N   0  0  0  0  0
    8.5518   -1.5571   -1.8583 C   0  0  0  0  0
    7.5765   -2.2508   -0.9091 C   0  0  0  0  0
    6.3434   -1.4890   -0.9801 O   0  0  0  0  0
    8.5158   -2.0559   -3.3003 C   0  0  0  0  0
    7.3513   -2.5720   -3.8965 C   0  0  0  0  0
    7.3438   -2.9649   -5.2366 C   0  0  0  0  0
    8.4960   -2.8397   -6.0067 C   0  0  0  0  0
    9.6558   -2.3194   -5.4383 C   0  0  0  0  0
    9.6654   -1.9281   -4.0973 C   0  0  0  0  0
    8.7455    0.9302   -2.1004 C   0  0  0  0  0
    9.9490    0.9058   -2.3583 O   0  0  0  0  0
    7.9878    2.0976   -2.1002 N   0  0  0  0  0
    6.6311    2.1533   -1.7858 C   0  0  0  0  0
    5.9622    3.1851   -1.8703 O   0  0  0  0  0
    8.6743    3.3532   -2.3984 C   0  0  0  0  0
    9.2542    4.0198   -1.1176 C   0  0  0  0  0
   10.0723    5.2647   -1.4212 C   0  0  0  0  0
    9.5986    6.2900   -2.2544 C   0  0  0  0  0
   10.3782    7.4229   -2.5017 C   0  0  0  0  0
   11.6311    7.5555   -1.9070 C   0  0  0  0  0
   12.1054    6.5582   -1.0595 C   0  0  0  0  0
   11.3310    5.4228   -0.8162 C   0  0  0  0  0
    8.2192    4.3251   -0.1164 N   0  0  0  0  0
   -0.4882    0.6174   -3.2959 H   0  0  0  0  0
    0.0333    1.7906   -2.0784 H   0  0  0  0  0
   -0.4795    0.1260   -1.6000 H   0  0  0  0  0
    0.8628    0.5914    0.1510 H   0  0  0  0  0
    2.6019    1.0208    1.8290 H   0  0  0  0  0
    4.9782    1.1736    1.1689 H   0  0  0  0  0
    3.8605    0.4380   -2.9323 H   0  0  0  0  0
    9.5765   -1.6205   -1.4728 H   0  0  0  0  0
    7.3825   -3.3019   -1.1438 H   0  0  0  0  0
    7.9311   -2.1902    0.1281 H   0  0  0  0  0
    6.4225   -2.6582   -3.3363 H   0  0  0  0  0
    6.4317   -3.3557   -5.6810 H   0  0  0  0  0
    8.4860   -3.1351   -7.0524 H   0  0  0  0  0
   10.5519   -2.2037   -6.0425 H   0  0  0  0  0
   10.5755   -1.4964   -3.6827 H   0  0  0  0  0
    7.9734    4.0265   -2.9056 H   0  0  0  0  0
    9.4878    3.1613   -3.1094 H   0  0  0  0  0
    9.9196    3.2834   -0.6490 H   0  0  0  0  0
    8.6168    6.2244   -2.7173 H   0  0  0  0  0
   10.0048    8.2058   -3.1571 H   0  0  0  0  0
   12.2351    8.4383   -2.0995 H   0  0  0  0  0
   13.0784    6.6629   -0.5863 H   0  0  0  0  0
   11.7182    4.6565   -0.1468 H   0  0  0  0  0
    7.4074    4.7352   -0.5844 H   0  0  0  0  0
    8.5706    5.0352    0.5246 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 24  1  0  0  0
  9 10  2  0  0  0
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 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL181582

>  <PubChem CID>
44389647

>  <Formula>
C27H25N3O4

>  <Molecular Weight>
455.514000

>  <IUPAC Name>
6-(2-amino-2-phenylethyl)-8-(3-methoxyphenyl)-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidine-5,7-dione

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1)C2=C3N(C(CO3)C4=CC=CC=C4)C(=O)N(C2=O)CC(C5=CC=CC=C5)N

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C2=C3N(C(CO3)C4=CC=CC=C4)C(=O)N(C2=O)CC(C5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C27H25N3O4/c1-33-21-14-8-13-20(15-21)24-25(31)29(16-22(28)18-9-4-2-5-10-18)27(32)30-23(17-34-26(24)30)19-11-6-3-7-12-19/h2-15,22-23H,16-17,28H2,1H3

>  <InChI Key>
AFMDTFNICURUOZ-UHFFFAOYSA-N

