
 CHEMBL538467

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.9710    1.3099   -2.7848 C   0  0  0  0  0
    3.1324    1.3325   -2.0421 O   0  0  0  0  0
    3.1534    1.4807   -0.6915 C   0  0  0  0  0
    2.1075    1.6025   -0.0676 O   0  0  0  0  0
    4.4721    1.5080    0.0574 C   0  0  0  0  0
    5.3724    2.6638   -0.4257 C   0  0  0  0  0
    5.9844    2.3652   -1.7103 N   0  0  0  0  0
    6.0322    1.0353   -2.2276 C   0  0  0  0  0
    5.6457    0.0321   -1.5104 N   0  0  0  0  0
    5.2396    0.1953   -0.1264 C   0  0  0  0  0
    2.6585   -2.7700   -0.8883 Cl  0  0  0  0  0
    2.2277    1.1791   -3.8560 H   0  0  0  0  0
    1.4204    2.2675   -2.6641 H   0  0  0  0  0
    1.3278    0.4623   -2.4649 H   0  0  0  0  0
    4.2402    1.6607    1.1353 H   0  0  0  0  0
    6.1931    2.8523    0.2997 H   0  0  0  0  0
    4.7587    3.5885   -0.4918 H   0  0  0  0  0
    6.4601    3.1185   -2.2276 H   0  0  0  0  0
    6.3971    0.8638   -3.2344 H   0  0  0  0  0
    4.6380   -0.6788    0.1993 H   0  0  0  0  0
    6.1541    0.2292    0.5057 H   0  0  0  0  0
    2.4347   -2.1893    0.3386 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  2  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538467

>  <PubChem CID>
19962059

>  <Formula>
C6H11ClN2O2

>  <Molecular Weight>
178.616000

>  <IUPAC Name>
methyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC(=O)C1CNC=NC1.Cl

>  <Isomeric SMILES>
COC(=O)C1CNC=NC1.Cl

>  <InChI Std. ID>
InChI=1S/C6H10N2O2.ClH/c1-10-6(9)5-2-7-4-8-3-5;/h4-5H,2-3H2,1H3,(H,7,8);1H

>  <InChI Key>
CABORNMPUYGHNU-UHFFFAOYSA-N

