Ketcher 01111610022D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
   11.2913   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2913   -4.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494   -3.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579   -4.4280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494   -5.9424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9161   -5.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494   -2.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332   -3.9234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4332   -5.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750   -5.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664   -5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -5.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645   -4.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4740   -4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -6.8168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  6  1  0     0  0
  5  7  2  0     0  0
  3  8  2  0     0  0
  2  9  1  0     0  0
  1 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 11 15  1  0     0  0
 12 16  2  0     0  0
M  CHG  1  16   1
M  END
> <ID>
CHEBI:90880

> <NAME>
tipiracil(1+)

> <DEFINITION>
A carboxamidinium ion obtained by protonation of the amidine function of tipiracil.

> <STAR>
3

> <SYNONYM>
tipiracil cation

> <IUPAC_NAME>
1-[(5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]pyrrolidin-2-iminium

> <FORMULA>
C9H12ClN4O2

> <MASS>
243.670

> <MONOISOTOPIC_MASS>
243.06433

> <CHARGE>
1

> <SMILES>
C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=[NH2+]

> <INCHI>
InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/p+1

> <INCHIKEY>
QQHMKNYGKVVGCZ-UHFFFAOYSA-O

$$$$