
 Abt-418

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2562    0.6067    0.6960 C   0  0  0  0  0
    2.6148    0.2133    0.2626 C   0  0  0  0  0
    3.1843    0.8004   -0.7967 N   0  0  0  0  0
    4.4259    0.2053   -0.9332 O   0  0  0  0  0
    4.5897   -0.7345    0.0378 C   0  0  0  0  0
    3.4633   -0.7643    0.8254 C   0  0  0  0  0
    5.8791   -1.4697    0.0275 C   0  0  0  0  0
    6.8615   -0.9015    1.0553 C   0  0  0  0  0
    7.6714   -2.0977    1.5438 C   0  0  0  0  0
    7.1210   -3.2908    0.7809 C   0  0  0  0  0
    5.7558   -2.8805    0.4439 N   0  0  0  0  0
    5.1882   -3.7266   -0.6017 C   0  0  0  0  0
    1.1270    0.4439    1.7708 H   0  0  0  0  0
    0.5031    0.0143    0.1670 H   0  0  0  0  0
    1.0662    1.6658    0.4930 H   0  0  0  0  0
    3.2881   -1.4070    1.6749 H   0  0  0  0  0
    6.3391   -1.4081   -0.9691 H   0  0  0  0  0
    6.3564   -0.4312    1.9087 H   0  0  0  0  0
    7.5097   -0.1423    0.6030 H   0  0  0  0  0
    8.7422   -1.9633    1.3603 H   0  0  0  0  0
    7.5289   -2.2269    2.6229 H   0  0  0  0  0
    7.7267   -3.4637   -0.1183 H   0  0  0  0  0
    7.1379   -4.2002    1.3901 H   0  0  0  0  0
    4.1582   -3.4315   -0.8282 H   0  0  0  0  0
    5.1488   -4.7686   -0.2651 H   0  0  0  0  0
    5.7677   -3.6895   -1.5313 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 16  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
M  END

>  <Chemical Name>
Abt-418

>  <PubChem CID>
119380

>  <Formula>
C9H14N2O

>  <Molecular Weight>
166.224000

>  <IUPAC Name>
3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NOC(=C1)C2CCCN2C

>  <Isomeric SMILES>
CC1=NOC(=C1)[C@@H]2CCCN2C

>  <InChI Std. ID>
InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1

>  <InChI Key>
ILLGYRJAYAAAEW-QMMMGPOBSA-N

