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
$$$$