
 CHEMBL1939049

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.1354    5.7885   -5.6679 C   0  0  0  0  0
    1.7386    5.5320   -5.1288 C   0  0  0  0  0
    1.7360    5.4713   -3.6605 C   0  0  0  0  0
    1.7306    5.4338   -2.4606 C   0  0  0  0  0
    1.7285    5.4041   -0.9916 C   0  0  0  0  0
    3.0633    5.1950   -0.4969 O   0  0  0  0  0
    3.8301    6.2912   -0.3118 C   0  0  0  0  0
    3.4103    7.4992   -0.4425 N   0  0  0  0  0
    4.3226    8.5060   -0.2446 C   0  0  0  0  0
    5.6238    8.3255    0.0621 C   0  0  0  0  0
    6.5023    9.4815    0.1961 C   0  0  0  0  0
    5.9723   10.7102    0.0802 C   0  0  0  0  0
    4.5493   10.9233   -0.2151 C   0  0  0  0  0
    4.1022   12.0604   -0.3073 O   0  0  0  0  0
    3.7887    9.8122   -0.3944 O   0  0  0  0  0
    7.9893    9.3375    0.4366 C   0  0  0  0  0
    8.7466    9.0349   -0.8616 C   0  0  0  0  0
   10.2399    8.8218   -0.6086 C   0  0  0  0  0
   10.9939    8.6712   -1.8993 C   0  0  0  0  0
   11.8510    9.7970   -2.4196 C   0  0  0  0  0
   12.4953    8.5527   -1.8756 C   0  0  0  0  0
    6.0547    6.9063    0.2417 C   0  0  0  0  0
    7.1894    6.5717    0.5639 O   0  0  0  0  0
    5.0955    5.9650    0.0311 N   0  0  0  0  0
    3.1175    5.8354   -6.7613 H   0  0  0  0  0
    3.8262    4.9914   -5.3724 H   0  0  0  0  0
    3.5370    6.7362   -5.2928 H   0  0  0  0  0
    1.3566    4.5908   -5.5389 H   0  0  0  0  0
    1.0664    6.3284   -5.4664 H   0  0  0  0  0
    1.1297    4.5563   -0.6419 H   0  0  0  0  0
    1.2741    6.3036   -0.5624 H   0  0  0  0  0
    6.5650   11.6140    0.1655 H   0  0  0  0  0
    8.1951    8.5904    1.2097 H   0  0  0  0  0
    8.3864   10.2745    0.8520 H   0  0  0  0  0
    8.6093    9.8647   -1.5674 H   0  0  0  0  0
    8.3349    8.1439   -1.3515 H   0  0  0  0  0
   10.3803    7.9161   -0.0071 H   0  0  0  0  0
   10.6430    9.6600   -0.0271 H   0  0  0  0  0
   10.4726    8.0463   -2.6170 H   0  0  0  0  0
   11.9412   10.7054   -1.8346 H   0  0  0  0  0
   11.8848    9.9584   -3.4912 H   0  0  0  0  0
   12.9588    7.8712   -2.5805 H   0  0  0  0  0
   13.0059    8.6162   -0.9217 H   0  0  0  0  0
    5.3459    4.9939    0.1286 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  3  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7 24  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 22  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939049

>  <PubChem CID>
24953853

>  <Formula>
C18H20N2O4

>  <Molecular Weight>
328.368000

>  <IUPAC Name>
5-(3-cyclopropylpropyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC#CCOC1=NC2=C(C(=CC(=O)O2)CCCC3CC3)C(=O)N1

>  <Isomeric SMILES>
CCC#CCOC1=NC2=C(C(=CC(=O)O2)CCCC3CC3)C(=O)N1

>  <InChI Std. ID>
InChI=1S/C18H20N2O4/c1-2-3-4-10-23-18-19-16(22)15-13(7-5-6-12-8-9-12)11-14(21)24-17(15)20-18/h11-12H,2,5-10H2,1H3,(H,19,20,22)

>  <InChI Key>
JGSQJXUOKYUXPA-UHFFFAOYSA-N

