
 CHEMBL594223

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.7857   -0.1023    0.6266 C   0  0  0  0  0
    2.2118   -0.1065    0.3122 N   0  0  0  0  0
    2.8847    1.1084    0.0854 C   0  0  0  0  0
    4.2053    1.1577   -0.1764 C   0  0  0  0  0
    4.8851   -0.0757   -0.2134 C   0  0  0  0  0
    4.2883   -1.3012   -0.0073 C   0  0  0  0  0
    2.8661   -1.3652    0.2621 C   0  0  0  0  0
    2.2802   -2.4296    0.4349 O   0  0  0  0  0
    5.3292   -2.2583   -0.1527 C   0  0  0  0  0
    6.4841   -1.6248   -0.4346 N   0  0  0  0  0
    6.2047   -0.2775   -0.4637 O   0  0  0  0  0
    5.3076   -3.7197   -0.0632 C   0  0  0  0  0
    4.5320   -4.3908    0.8897 C   0  0  0  0  0
    4.5323   -5.7882    0.9539 C   0  0  0  0  0
    5.3214   -6.5304    0.0780 C   0  0  0  0  0
    6.1139   -5.8777   -0.8621 C   0  0  0  0  0
    6.1074   -4.4821   -0.9314 C   0  0  0  0  0
    2.1537    2.3881    0.1075 C   0  0  0  0  0
    2.0592    3.1334    1.2968 C   0  0  0  0  0
    1.3785    4.3640    1.3629 C   0  0  0  0  0
    0.7742    4.7998    0.1699 C   0  0  0  0  0
    0.8678    4.0755   -1.0252 C   0  0  0  0  0
    1.5623    2.8734   -1.0592 C   0  0  0  0  0
    1.2762    5.0805    2.5626 N   0  0  0  0  0
    0.5882    6.3699    2.5728 C   0  0  0  0  0
    2.3594    4.9404    3.5373 C   0  0  0  0  0
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    4.7444    2.0799   -0.3607 H   0  0  0  0  0
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    3.9145   -6.2944    1.6912 H   0  0  0  0  0
    5.3210   -7.6159    0.1310 H   0  0  0  0  0
    6.7386   -6.4511   -1.5419 H   0  0  0  0  0
    6.7360   -3.9902   -1.6718 H   0  0  0  0  0
    2.5155    2.7141    2.1891 H   0  0  0  0  0
    0.2172    5.7314    0.1326 H   0  0  0  0  0
    0.3932    4.4563   -1.9260 H   0  0  0  0  0
    1.6284    2.3150   -1.9897 H   0  0  0  0  0
   -0.4360    6.2774    2.1951 H   0  0  0  0  0
    1.1341    7.1131    1.9813 H   0  0  0  0  0
    0.4972    6.7564    3.5943 H   0  0  0  0  0
    3.3317    5.1565    3.0804 H   0  0  0  0  0
    2.3735    3.9364    3.9736 H   0  0  0  0  0
    2.2311    5.6329    4.3770 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
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  1 29  1  0  0  0
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  3 18  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL594223

>  <PubChem CID>
22137731

>  <Formula>
C21H19N3O2

>  <Molecular Weight>
345.402000

>  <IUPAC Name>
6-[3-(dimethylamino)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3)C4=CC(=CC=C4)N(C)C

>  <Isomeric SMILES>
CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3)C4=CC(=CC=C4)N(C)C

>  <InChI Std. ID>
InChI=1S/C21H19N3O2/c1-23(2)16-11-7-10-15(12-16)17-13-18-19(21(25)24(17)3)20(22-26-18)14-8-5-4-6-9-14/h4-13H,1-3H3

>  <InChI Key>
IKUFYBIIBBPPDR-UHFFFAOYSA-N

