Mrv1652307172022052D
9 8 0 0 1 0 999 V2000
-0.3572 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3572 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 1 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005233
> <DATABASE_NAME>
CDB
> <SMILES>
NC(=O)N[C@@H](O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1
> <INCHI_KEY>
NWZYYCVIOKVTII-SFOWXEAESA-N
> <FORMULA>
C3H6N2O4
> <MOLECULAR_WEIGHT>
134.0907
> <EXACT_MASS>
134.03275669
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
10.801086227324335
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(carbamoylamino)-2-hydroxyacetic acid
> <ALOGPS_LOGP>
-2.06
> <JCHEM_LOGP>
-1.9509141746666665
> <ALOGPS_LOGS>
-0.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.093003710609045
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9435169172851916
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8235949501629993
> <JCHEM_POLAR_SURFACE_AREA>
112.65
> <JCHEM_REFRACTIVITY>
25.3223
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.79e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ureidoglycolate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005233
> <GENERIC_NAME>
(S)-Ureidoglycolic acid
$$$$