Mrv1652307292023482D
11 11 0 0 0 0 999 V2000
-2.1348 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3143 -0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9018 0.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 -0.8156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0948 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 0.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
5 10 1 0 0 0 0
3 10 1 0 0 0 0
10 11 2 0 0 0 0
M END
> <DATABASE_ID>
NP0000012
> <DATABASE_NAME>
NP-MRD
> <SMILES>
NC(=O)NC1NC(=O)NC1=O
> <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)
> <INCHI_KEY>
POJWUDADGALRAB-UHFFFAOYSA-N
> <FORMULA>
C4H6N4O3
> <MOLECULAR_WEIGHT>
158.1154
> <EXACT_MASS>
158.043990078
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
12.894797417541849
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2,5-dioxoimidazolidin-4-yl)urea
> <ALOGPS_LOGP>
-1.95
> <JCHEM_LOGP>
-2.360540882
> <ALOGPS_LOGS>
-1.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.41419987137925
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.948848806915678
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3762243606061957
> <JCHEM_POLAR_SURFACE_AREA>
113.32
> <JCHEM_REFRACTIVITY>
32.0225
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.73e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
allantoin
> <JCHEM_VEBER_RULE>
0
$$$$