Mrv1652312081619472D          

 17 17  0  0  0  0            999 V2000
   -0.3005   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -1.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    1.6259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001349

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=C(CN2CCCC2=N)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClN4O2.ClH/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);1H

> <INCHI_KEY>
KGHYQYACJRXCAT-UHFFFAOYSA-N

> <FORMULA>
C9H12Cl2N4O2

> <MOLECULAR_WEIGHT>
279.12

> <EXACT_MASS>
278.033731

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.33793032683271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.9810753469509712

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.694650414934149

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.277145223168521

> <JCHEM_PKA_STRONGEST_BASIC>
11.55192395505324

> <JCHEM_POLAR_SURFACE_AREA>
85.29

> <JCHEM_REFRACTIVITY>
69.8867

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C9H11clN4O2 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001349

> <NAME>
Tipiracil hydrochloride

> <DRUG_DRUGBANK_ID>
DB09343

> <DRUG_NAME>
Tipiracil

> <CAS_NUMBER>
183204-72-0

> <UNII>
4H59KLQ0A4

$$$$