
 CHEMBL542064

 25 25  0  0  0  0  0  0  0  0999 V2000
    8.3734   -2.5443    2.5380 C   0  0  0  0  0
    7.9805   -1.8212    1.3282 C   0  0  0  0  0
    7.6535   -1.2215    0.3405 C   0  0  0  0  0
    7.2477   -0.4785   -0.8583 C   0  0  0  0  0
    7.7445    0.8651   -0.7929 O   0  0  0  0  0
    6.9108    1.7730   -0.2176 C   0  0  0  0  0
    5.7877    1.5312    0.2036 O   0  0  0  0  0
    7.5807    3.1220   -0.1430 C   0  0  0  0  0
    6.7173    4.0898    0.6546 C   0  0  0  0  0
    7.3524    5.3906    0.6273 N   0  0  0  0  0
    8.0044    5.7902   -0.5003 C   0  0  0  0  0
    8.2771    5.0862   -1.5372 N   0  0  0  0  0
    7.7930    3.6948   -1.5406 C   0  0  0  0  0
    9.0053   -1.9195    3.1765 H   0  0  0  0  0
    8.9340   -3.4494    2.2865 H   0  0  0  0  0
    7.4933   -2.8399    3.1173 H   0  0  0  0  0
    6.1622   -0.5042   -1.0051 H   0  0  0  0  0
    7.6940   -0.9378   -1.7467 H   0  0  0  0  0
    8.5440    3.0007    0.3700 H   0  0  0  0  0
    6.6132    3.7546    1.6925 H   0  0  0  0  0
    5.7075    4.1716    0.2341 H   0  0  0  0  0
    6.9479    6.1083    1.2192 H   0  0  0  0  0
    8.3241    6.8450   -0.4547 H   0  0  0  0  0
    6.8676    3.6483   -2.1287 H   0  0  0  0  0
    8.5288    3.0853   -2.0783 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  3  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 13  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
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542064

>  <PubChem CID>
10607458

>  <Formula>
C9H12N2O2

>  <Molecular Weight>
180.207000

>  <IUPAC Name>
but-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC#CCOC(=O)C1CNC=NC1

>  <Isomeric SMILES>
CC#CCOC(=O)C1CNC=NC1

>  <InChI Std. ID>
InChI=1S/C9H12N2O2/c1-2-3-4-13-9(12)8-5-10-7-11-6-8/h7-8H,4-6H2,1H3,(H,10,11)

>  <InChI Key>
OCYKJDHYLRHMDX-UHFFFAOYSA-N

