
 CHEMBL2316281

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.0434    1.2549   -3.0385 C   0  0  0  0  0
    3.9636    2.5662   -2.2715 C   0  0  0  0  0
    4.7624    2.4955   -0.9701 C   0  0  0  0  0
    4.7205    3.8236   -0.2064 C   0  0  0  0  0
    5.4631    3.7786    1.1375 C   0  0  0  0  0
    6.8952    3.5224    0.9653 N   0  0  0  0  0
    7.4633    2.2492    1.0258 C   0  0  0  0  0
    8.7348    1.9489    0.6737 C   0  0  0  0  0
    9.6337    3.0462    0.1777 C   0  0  0  0  0
   10.7723    2.8324   -0.2292 O   0  0  0  0  0
    9.0294    4.3559    0.1970 C   0  0  0  0  0
    7.7216    4.5196    0.5683 C   0  0  0  0  0
    7.3655    5.8202    0.4839 O   0  0  0  0  0
    8.4700    6.5546    0.0561 N   0  0  0  0  0
    9.4622    5.6619   -0.1099 C   0  0  0  0  0
   10.8012    6.1043   -0.5595 C   0  0  0  0  0
    9.1285    0.5173    0.7532 C   0  0  0  0  0
    8.5454   -0.2469    1.5163 O   0  0  0  0  0
   10.1271    0.1302   -0.1072 N   0  0  0  0  0
   10.6531   -1.2366   -0.2197 C   0  0  0  0  0
   11.6077   -1.3003   -1.4431 C   0  0  0  0  0
   12.2022   -2.7094   -1.6073 C   0  0  0  0  0
   11.0641   -3.7211   -1.8119 C   0  0  0  0  0
   10.1195   -3.6951   -0.6023 C   0  0  0  0  0
    9.5294   -2.2830   -0.4527 C   0  0  0  0  0
   10.9063   -4.0499    0.6712 C   0  0  0  0  0
   12.0497   -3.0437    0.8846 C   0  0  0  0  0
   12.9842   -3.0765   -0.3361 C   0  0  0  0  0
   11.4597   -1.6301    1.0401 C   0  0  0  0  0
    3.4795    1.3264   -3.9737 H   0  0  0  0  0
    3.6259    0.4309   -2.4510 H   0  0  0  0  0
    5.0809    1.0076   -3.2864 H   0  0  0  0  0
    2.9143    2.7963   -2.0553 H   0  0  0  0  0
    4.3519    3.3742   -2.9025 H   0  0  0  0  0
    5.7983    2.2359   -1.2137 H   0  0  0  0  0
    4.3649    1.6935   -0.3365 H   0  0  0  0  0
    3.6745    4.0901   -0.0108 H   0  0  0  0  0
    5.1359    4.6187   -0.8373 H   0  0  0  0  0
    5.0170    3.0059    1.7767 H   0  0  0  0  0
    5.3116    4.7279    1.6671 H   0  0  0  0  0
    6.7705    1.4788    1.3608 H   0  0  0  0  0
   10.8462    7.1919   -0.6803 H   0  0  0  0  0
   11.0520    5.6468   -1.5214 H   0  0  0  0  0
   11.5638    5.8164    0.1711 H   0  0  0  0  0
   10.6631    0.8703   -0.5581 H   0  0  0  0  0
   12.4196   -0.5697   -1.3285 H   0  0  0  0  0
   11.0679   -1.0172   -2.3568 H   0  0  0  0  0
   12.8726   -2.7301   -2.4737 H   0  0  0  0  0
   10.5079   -3.4819   -2.7267 H   0  0  0  0  0
   11.4755   -4.7293   -1.9440 H   0  0  0  0  0
    9.3101   -4.4191   -0.7492 H   0  0  0  0  0
    8.9491   -2.0204   -1.3469 H   0  0  0  0  0
    8.8185   -2.2990    0.3800 H   0  0  0  0  0
   11.3122   -5.0656    0.5888 H   0  0  0  0  0
   10.2365   -4.0447    1.5401 H   0  0  0  0  0
   12.6124   -3.3092    1.7865 H   0  0  0  0  0
   13.8154   -2.3758   -0.1920 H   0  0  0  0  0
   13.4248   -4.0755   -0.4435 H   0  0  0  0  0
   10.8238   -1.5961    1.9332 H   0  0  0  0  0
   12.2682   -0.9070    1.2109 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2316281

>  <PubChem CID>
71563150

>  <Formula>
C23H31N3O3

>  <Molecular Weight>
397.519000

>  <IUPAC Name>
N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)C2=C1ON=C2C)C(=O)NC34CC5CC(C3)CC(C5)C4

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)C2=C1ON=C2C)C(=O)NC34CC5CC(C3)CC(C5)C4

>  <InChI Std. ID>
InChI=1S/C23H31N3O3/c1-3-4-5-6-26-13-18(20(27)19-14(2)25-29-22(19)26)21(28)24-23-10-15-7-16(11-23)9-17(8-15)12-23/h13,15-17H,3-12H2,1-2H3,(H,24,28)

>  <InChI Key>
BBFSXGGHVLOEMF-UHFFFAOYSA-N

