
 CHEMBL603652

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.7517   -1.1191   -1.3339 C   0  0  0  0  0
    2.3190   -0.4282   -0.0368 C   0  0  0  0  0
    2.6672   -1.2669    1.1965 C   0  0  0  0  0
    2.8308    0.9627    0.0704 N   0  0  0  0  0
    1.9356    2.0534    0.1637 C   0  0  0  0  0
    2.3579    3.3263    0.2870 C   0  0  0  0  0
    3.7487    3.5322    0.3241 C   0  0  0  0  0
    4.6848    2.5255    0.2445 C   0  0  0  0  0
    4.2457    1.1530    0.0996 C   0  0  0  0  0
    5.0485    0.2291    0.0137 O   0  0  0  0  0
    5.9470    3.1779    0.3116 C   0  0  0  0  0
    5.7587    4.5075    0.4184 N   0  0  0  0  0
    4.3989    4.7188    0.4317 O   0  0  0  0  0
    7.3102    2.6430    0.2653 C   0  0  0  0  0
    7.6548    1.4391    0.8907 C   0  0  0  0  0
    8.9654    0.9536    0.8313 C   0  0  0  0  0
    9.9519    1.6756    0.1634 C   0  0  0  0  0
    9.6311    2.8858   -0.4443 C   0  0  0  0  0
    8.3196    3.3660   -0.3936 C   0  0  0  0  0
    0.4753    1.8608    0.1227 C   0  0  0  0  0
   -0.2552    1.7307    1.3118 C   0  0  0  0  0
   -1.6389    1.5518    1.2693 C   0  0  0  0  0
   -2.2996    1.5060    0.0420 C   0  0  0  0  0
   -1.5805    1.6423   -1.1450 C   0  0  0  0  0
   -0.1972    1.8233   -1.1066 C   0  0  0  0  0
    2.5203   -0.4922   -2.2017 H   0  0  0  0  0
    2.2207   -2.0700   -1.4537 H   0  0  0  0  0
    3.8216   -1.3428   -1.3571 H   0  0  0  0  0
    1.2268   -0.4111   -0.0749 H   0  0  0  0  0
    3.7399   -1.4630    1.2813 H   0  0  0  0  0
    2.1581   -2.2363    1.1559 H   0  0  0  0  0
    2.3471   -0.7573    2.1122 H   0  0  0  0  0
    1.6865    4.1762    0.3551 H   0  0  0  0  0
    6.9168    0.8606    1.4391 H   0  0  0  0  0
    9.2133    0.0092    1.3108 H   0  0  0  0  0
   10.9699    1.2974    0.1215 H   0  0  0  0  0
   10.3982    3.4592   -0.9577 H   0  0  0  0  0
    8.0898    4.3157   -0.8735 H   0  0  0  0  0
    0.2498    1.7623    2.2747 H   0  0  0  0  0
   -2.2022    1.4480    2.1935 H   0  0  0  0  0
   -3.3772    1.3651    0.0106 H   0  0  0  0  0
   -2.0978    1.6075   -2.1008 H   0  0  0  0  0
    0.3544    1.9268   -2.0388 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL603652

>  <PubChem CID>
46225495

>  <Formula>
C21H18N2O2

>  <Molecular Weight>
330.387000

>  <IUPAC Name>
3,6-diphenyl-5-propan-2-yl-[1,2]oxazolo[4,5-c]pyridin-4-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)N1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)N1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H18N2O2/c1-14(2)23-17(15-9-5-3-6-10-15)13-18-19(21(23)24)20(22-25-18)16-11-7-4-8-12-16/h3-14H,1-2H3

>  <InChI Key>
BVEZCWLBVBERNK-UHFFFAOYSA-N

