
 SCHEMBL2696237

 46 48  0  0  0  0  0  0  0  0999 V2000
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    9.4014    8.7515    0.8086 C   0  0  0  0  0
    8.2502    7.8776    1.2741 C   0  0  0  0  0
    7.2477    8.3297    1.8205 O   0  0  0  0  0
    8.3424    6.4221    1.0609 C   0  0  0  0  0
    9.5150    5.7545    0.8145 C   0  0  0  0  0
    9.5783    4.4273    0.5835 N   0  0  0  0  0
    8.4306    3.7270    0.6096 C   0  0  0  0  0
    7.2393    4.2915    0.8710 N   0  0  0  0  0
    7.2196    5.6278    1.0902 C   0  0  0  0  0
    8.4202    2.3511    0.4103 N   0  0  0  0  0
    9.4206    1.4519    0.0267 C   0  0  0  0  0
   10.6084    1.8511   -0.5917 C   0  0  0  0  0
   11.6204    0.9330   -0.8826 C   0  0  0  0  0
   11.4856   -0.4136   -0.5318 C   0  0  0  0  0
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    9.2805    0.0948    0.3508 C   0  0  0  0  0
   12.6052   -1.3865   -0.8153 C   0  0  0  0  0
   13.8768   -1.0472   -0.0251 C   0  0  0  0  0
   15.0422   -1.9790   -0.3782 C   0  0  0  0  0
   16.2951   -1.6598    0.4240 C   0  0  0  0  0
   17.0808   -0.8657   -0.4539 O   0  0  0  0  0
   16.5587   -1.1104   -1.6760 C   0  0  0  0  0
   15.4429   -1.7471   -1.7772 N   0  0  0  0  0
   17.2943   -0.6112   -2.6853 N   0  0  0  0  0
    9.7819   10.7767    0.1619 H   0  0  0  0  0
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    8.1320   10.2114   -0.1668 H   0  0  0  0  0
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    9.8077    8.3538   -0.1275 H   0  0  0  0  0
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    6.2350    6.0458    1.2856 H   0  0  0  0  0
    7.4966    1.9798    0.5718 H   0  0  0  0  0
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   12.5225    1.2855   -1.3774 H   0  0  0  0  0
   10.1563   -1.8698    0.3570 H   0  0  0  0  0
    8.3789   -0.2566    0.8465 H   0  0  0  0  0
   12.7995   -1.3762   -1.8946 H   0  0  0  0  0
   12.2872   -2.4069   -0.5672 H   0  0  0  0  0
   13.6614   -1.1215    1.0490 H   0  0  0  0  0
   14.1735   -0.0068   -0.2104 H   0  0  0  0  0
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   16.0947   -1.1125    1.3502 H   0  0  0  0  0
   16.7717   -0.4901   -3.5431 H   0  0  0  0  0
   17.8817    0.1698   -2.4271 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2696237

>  <PubChem CID>
67502344

>  <Formula>
C18H21N5O2

>  <Molecular Weight>
339.399000

>  <IUPAC Name>
1-[2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidin-5-yl]propan-1-one

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(=O)C1=CN=C(N=C1)NC2=CC=C(C=C2)CCC3COC(=N3)N

>  <Isomeric SMILES>
CCC(=O)C1=CN=C(N=C1)NC2=CC=C(C=C2)CC[C@H]3COC(=N3)N

>  <InChI Std. ID>
InChI=1S/C18H21N5O2/c1-2-16(24)13-9-20-18(21-10-13)23-14-6-3-12(4-7-14)5-8-15-11-25-17(19)22-15/h3-4,6-7,9-10,15H,2,5,8,11H2,1H3,(H2,19,22)(H,20,21,23)/t15-/m0/s1

>  <InChI Key>
ASCYYFMENLEJPQ-HNNXBMFYSA-N

