Mrv1652309092221492D
10 10 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 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 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
2 9 1 0 0 0 0
9 10 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341121
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C(N)=CC(O)=NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O2/c1-8-3(6)2-4(9)7-5(8)10/h2H,6H2,1H3,(H,7,9,10)
> <INCHI_KEY>
GZLZRPNUDBIQBM-UHFFFAOYSA-N
> <FORMULA>
C5H7N3O2
> <MOLECULAR_WEIGHT>
141.13
> <EXACT_MASS>
141.053826477
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
12.831960765622188
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-4-hydroxy-1-methyl-1,2-dihydropyrimidin-2-one
> <JCHEM_LOGP>
-0.7653134736666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.603968345204971
> <JCHEM_PKA_STRONGEST_BASIC>
3.176212894552895
> <JCHEM_POLAR_SURFACE_AREA>
78.91999999999999
> <JCHEM_REFRACTIVITY>
44.1237
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-4-hydroxy-1-methylpyrimidin-2-one
> <JCHEM_VEBER_RULE>
0
$$$$