
 CHEMBL246041

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.7980    0.0518    0.7444 C   0  0  0  0  0
    3.2687    0.3356    0.8399 C   0  0  0  0  0
    3.7695    1.5786    0.4176 C   0  0  0  0  0
    5.1358    1.8619    0.4805 C   0  0  0  0  0
    6.0077    0.8749    0.9572 C   0  0  0  0  0
    5.5217   -0.3696    1.3636 C   0  0  0  0  0
    4.1566   -0.6399    1.3021 C   0  0  0  0  0
    5.7101    3.0901    0.0832 N   0  0  0  0  0
    5.0463    4.2204   -0.3613 C   0  0  0  0  0
    3.8316    4.3719   -0.4343 O   0  0  0  0  0
    5.9148    5.3697   -0.7390 C   0  0  0  0  0
    5.4240    6.6606   -0.6555 C   0  0  0  0  0
    6.1782    7.7689   -0.9786 C   0  0  0  0  0
    7.4781    7.6534   -1.4201 C   0  0  0  0  0
    8.0051    6.3632   -1.5404 C   0  0  0  0  0
    7.2315    5.2286   -1.2089 C   0  0  0  0  0
    5.4806    8.9563   -0.8188 O   0  0  0  0  0
    4.2238    8.5105   -0.3852 C   0  0  0  0  0
    3.2871    9.2565   -0.1413 O   0  0  0  0  0
    4.2006    7.1437   -0.2769 N   0  0  0  0  0
    1.2176    0.9165    1.0830 H   0  0  0  0  0
    1.5158   -0.7973    1.3757 H   0  0  0  0  0
    1.5273   -0.1784   -0.2907 H   0  0  0  0  0
    3.0610    2.3105    0.0416 H   0  0  0  0  0
    7.0770    1.0562    1.0184 H   0  0  0  0  0
    6.2082   -1.1294    1.7280 H   0  0  0  0  0
    3.7897   -1.6138    1.6180 H   0  0  0  0  0
    6.7104    3.1530    0.2083 H   0  0  0  0  0
    8.0632    8.5298   -1.6775 H   0  0  0  0  0
    9.0224    6.2324   -1.9061 H   0  0  0  0  0
    7.6745    4.2472   -1.3582 H   0  0  0  0  0
    3.3964    6.5829   -0.0246 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246041

>  <PubChem CID>
44438484

>  <Formula>
C15H12N2O3

>  <Molecular Weight>
268.272000

>  <IUPAC Name>
N-(3-methylphenyl)-2-oxo-3H-1,3-benzoxazole-4-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)C2=C3C(=CC=C2)OC(=O)N3

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)C2=C3C(=CC=C2)OC(=O)N3

>  <InChI Std. ID>
InChI=1S/C15H12N2O3/c1-9-4-2-5-10(8-9)16-14(18)11-6-3-7-12-13(11)17-15(19)20-12/h2-8H,1H3,(H,16,18)(H,17,19)

>  <InChI Key>
ABQZRCMHCPNASC-UHFFFAOYSA-N

