
 CHEMBL544301

 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.0526    6.9045    2.0100 C   0  0  0  0  0
   -2.7812    7.7036    3.0940 C   0  0  0  0  0
   -3.7891    6.8987    3.7834 N   0  0  0  0  0
   -3.2010    5.7042    4.3870 C   0  0  0  0  0
   -2.5603    4.8183    3.3219 C   0  0  0  0  0
   -1.4886    5.5617    2.5110 C   0  0  0  0  0
   -0.1951    5.6861    3.2813 C   0  0  0  0  0
    0.8186    4.8143    3.3100 C   0  0  0  0  0
    1.7859    5.4363    4.2161 C   0  0  0  0  0
    2.8918    5.0087    4.4839 O   0  0  0  0  0
    1.2116    6.5776    4.7014 N   0  0  0  0  0
   -0.0101    6.8308    4.0484 O   0  0  0  0  0
    1.0278    3.4762    2.7021 C   0  0  0  0  0
    1.7772    3.5190    1.3909 C   0  0  0  0  0
    3.1594    3.7328    1.3621 C   0  0  0  0  0
    3.8457    3.8130    0.1442 C   0  0  0  0  0
    3.1815    3.6680   -1.0855 C   0  0  0  0  0
    1.7970    3.4268   -1.0380 C   0  0  0  0  0
    1.1028    3.3620    0.1766 C   0  0  0  0  0
    3.9040    3.7817   -2.3749 C   0  0  0  0  0
    3.3062    4.3874   -3.4963 C   0  0  0  0  0
    3.9848    4.5070   -4.7135 C   0  0  0  0  0
    5.2861    4.0318   -4.8351 C   0  0  0  0  0
    5.9045    3.4317   -3.7430 C   0  0  0  0  0
    5.2183    3.3037   -2.5300 C   0  0  0  0  0
   -2.7655    6.6970    1.2002 H   0  0  0  0  0
   -1.2573    7.5183    1.5696 H   0  0  0  0  0
   -3.2812    8.5581    2.6239 H   0  0  0  0  0
   -2.0784    8.1253    3.8199 H   0  0  0  0  0
   -4.2215    7.4635    4.5150 H   0  0  0  0  0
   -2.4736    5.9796    5.1596 H   0  0  0  0  0
   -3.9946    5.1384    4.8876 H   0  0  0  0  0
   -2.1430    3.9193    3.7913 H   0  0  0  0  0
   -3.3428    4.4699    2.6338 H   0  0  0  0  0
   -1.2736    4.9594    1.6181 H   0  0  0  0  0
    1.7339    7.3313    5.1228 H   0  0  0  0  0
    0.0595    2.9818    2.5520 H   0  0  0  0  0
    1.5675    2.8227    3.3999 H   0  0  0  0  0
    3.7186    3.8519    2.2890 H   0  0  0  0  0
    4.9147    4.0133    0.1745 H   0  0  0  0  0
    1.2339    3.2798   -1.9573 H   0  0  0  0  0
    0.0299    3.1853    0.1590 H   0  0  0  0  0
    2.2990    4.7931   -3.4305 H   0  0  0  0  0
    3.4955    4.9782   -5.5618 H   0  0  0  0  0
    5.8172    4.1303   -5.7779 H   0  0  0  0  0
    6.9219    3.0598   -3.8312 H   0  0  0  0  0
    5.7272    2.8135   -1.7028 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL544301

>  <PubChem CID>
10980551

>  <Formula>
C21H22N2O2

>  <Molecular Weight>
334.419000

>  <IUPAC Name>
4-[(4-phenylphenyl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCCC1C2=C(C(=O)NO2)CC3=CC=C(C=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CNCCC1C2=C(C(=O)NO2)CC3=CC=C(C=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H22N2O2/c24-21-19(20(25-23-21)18-10-12-22-13-11-18)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18,22H,10-14H2,(H,23,24)

>  <InChI Key>
CNTCUAHBXUMOOM-UHFFFAOYSA-N

