Mrv0541 10101211172D
11 10 0 0 0 0 999 V2000
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
5 4 2 0 0 0 0
6 2 1 0 0 0 0
6 4 1 0 0 0 0
7 3 2 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
10 1 1 0 0 0 0
11 2 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031767
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(NC(O)=N)=C(/[H])C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/b2-1-
> <INCHI_KEY>
JDSSVQWHYUVDDF-UPHRSURJSA-N
> <FORMULA>
C4H6N2O3
> <MOLECULAR_WEIGHT>
130.102
> <EXACT_MASS>
130.037842068
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
11.123461123842745
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-3-[(C-hydroxycarbonimidoyl)amino]prop-2-enoic acid
> <ALOGPS_LOGP>
-0.90
> <JCHEM_LOGP>
-1.9274165565196204
> <ALOGPS_LOGS>
-1.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.934059791869142
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0520234566701436
> <JCHEM_PKA_STRONGEST_BASIC>
9.41934044339726
> <JCHEM_POLAR_SURFACE_AREA>
93.41000000000001
> <JCHEM_REFRACTIVITY>
39.9837
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.20e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(C-hydroxycarbonimidoylamino)prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$