Mrv0541 08131209222D          

 12 12  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  1  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
   -0.1467    2.3518    0.0000 C   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
   -0.1467    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   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
    0.1553   -0.1553    0.0000 N   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
   -0.8612    1.9393    0.0000 O   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
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  1  6  1  1  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  1 12  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000867

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(NC(O)=N)N=C(O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1

> <INCHI_KEY>
POJWUDADGALRAB-SFOWXEAESA-N

> <FORMULA>
C4H6N4O3

> <MOLECULAR_WEIGHT>
158.1154

> <EXACT_MASS>
158.043990078

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
13.071033516745171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4S)-2,5-dihydroxy-4H-imidazol-4-yl]carbamimidic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-1.6696389039336363

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.916397098352576

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7625528786969635

> <JCHEM_PKA_STRONGEST_BASIC>
5.490679266472574

> <JCHEM_POLAR_SURFACE_AREA>
121.29

> <JCHEM_REFRACTIVITY>
44.0025

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4S)-2,5-dihydroxy-4H-imidazol-4-yl]carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20018

> <GENERIC_NAME>
(S)(+)-Allantoin

$$$$