
 MLS000078794

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.3611   -0.0028    0.2219 C   0  0  0  0  0
   -0.9700   -0.4501   -0.4013 C   0  0  0  0  0
   -0.7670   -1.0840   -1.6754 O   0  0  0  0  0
    0.0696   -2.2403   -1.5200 C   0  0  0  0  0
    1.4432   -1.8731   -0.9343 C   0  0  0  0  0
    1.2694   -1.1649    0.3553 N   0  0  0  0  0
    2.4880   -0.8501    0.9910 C   0  0  0  0  0
    2.7583    0.4267    1.3185 N   0  0  0  0  0
    3.9287    0.6814    1.9198 C   0  0  0  0  0
    4.8663   -0.2157    2.2347 N   0  0  0  0  0
    4.5645   -1.4956    1.9226 C   0  0  0  0  0
    3.3785   -1.8600    1.3093 C   0  0  0  0  0
    5.5171   -2.5098    2.2341 N   0  0  0  0  0
    6.7515   -2.3176    2.8209 C   0  0  0  0  0
    7.3440   -3.5517    2.9316 C   0  0  0  0  0
    6.4045   -4.4416    2.3890 C   0  0  0  0  0
    5.3010   -3.8273    1.9584 N   0  0  0  0  0
    0.8170    0.7557   -0.4281 H   0  0  0  0  0
    0.1535    0.4433    1.2018 H   0  0  0  0  0
   -1.6150    0.4193   -0.5641 H   0  0  0  0  0
   -1.5031   -1.1435    0.2602 H   0  0  0  0  0
   -0.4459   -2.9699   -0.8841 H   0  0  0  0  0
    0.1979   -2.6916   -2.5089 H   0  0  0  0  0
    2.0190   -2.7974   -0.8187 H   0  0  0  0  0
    1.9743   -1.2195   -1.6389 H   0  0  0  0  0
    4.1320    1.7166    2.1715 H   0  0  0  0  0
    3.1465   -2.8964    1.1007 H   0  0  0  0  0
    7.0839   -1.3267    3.0973 H   0  0  0  0  0
    8.3169   -3.7754    3.3454 H   0  0  0  0  0
    6.4787   -5.5171    2.2865 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
M  END

>  <Chemical Name>
MLS000078794

>  <PubChem CID>
661544

>  <Formula>
C11H13N5O

>  <Molecular Weight>
231.259000

>  <IUPAC Name>
4-(6-pyrazol-1-ylpyrimidin-4-yl)morpholine

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COCCN1C2=NC=NC(=C2)N3C=CC=N3

>  <Isomeric SMILES>
C1COCCN1C2=NC=NC(=C2)N3C=CC=N3

>  <InChI Std. ID>
InChI=1S/C11H13N5O/c1-2-14-16(3-1)11-8-10(12-9-13-11)15-4-6-17-7-5-15/h1-3,8-9H,4-7H2

>  <InChI Key>
AEVPAXFUKWMYSW-UHFFFAOYSA-N

