Mrv1652309092222212D
9 9 0 0 1 0 999 V2000
-0.1673 1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 1 0 0 0
2 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341210
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@]1(C)N=C(O)N=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/t2-/m1/s1
> <INCHI_KEY>
VMAQYKGITHDWKL-UWTATZPHSA-N
> <FORMULA>
C4H6N2O2
> <MOLECULAR_WEIGHT>
114.104
> <EXACT_MASS>
114.042927441
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
10.47554462731462
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-methyl-4H-imidazole-2,5-diol
> <JCHEM_LOGP>
0.37194870599999996
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.416198389594305
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.156560171391617
> <JCHEM_PKA_STRONGEST_BASIC>
1.0844980092940988
> <JCHEM_POLAR_SURFACE_AREA>
65.18
> <JCHEM_REFRACTIVITY>
26.583399999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-methyl-5H-imidazole-2,4-diol
> <JCHEM_VEBER_RULE>
0
$$$$