Mrv1652306172222162D
12 11 0 0 1 0 999 V2000
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -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 1 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
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -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 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
4 7 1 6 0 0 0
8 3 1 4 0 0 0
8 6 2 0 0 0 0
9 5 2 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
4 12 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0056100
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](N)(CC)C(O)=NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-2-4(7)6(11)8-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m0/s1
> <INCHI_KEY>
SVHUWZOIWWJJJM-BYPYZUCNSA-N
> <FORMULA>
C6H12N2O3
> <MOLECULAR_WEIGHT>
160.173
> <EXACT_MASS>
160.084792254
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
15.867522995529491
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(2S)-2-amino-1-hydroxybutylidene]amino}acetic acid
> <JCHEM_LOGP>
-2.8103441009136154
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.40156339632209
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4457897985631125
> <JCHEM_PKA_STRONGEST_BASIC>
9.621464384142868
> <JCHEM_POLAR_SURFACE_AREA>
95.91
> <JCHEM_REFRACTIVITY>
38.3465
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
{[(2S)-2-amino-1-hydroxybutylidene]amino}acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$