Mrv2104 05242323542D
9 9 0 0 0 0 999 V2000
1.2352 0.6294 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
0.5678 1.1143 0.0000 C 0 0 0 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
-0.8843 0.8843 0.0000 C 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
0.5678 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 1.6913 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
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333944
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1CCNC1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)
> <INCHI_KEY>
BJBUEDPLEOHJGE-UHFFFAOYNA-N
> <FORMULA>
C5H9NO3
> <MOLECULAR_WEIGHT>
131.131
> <EXACT_MASS>
131.058243154
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
12.174363339423133
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxypyrrolidine-2-carboxylic acid
> <JCHEM_LOGP>
-3.716320522797164
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.585015557091568
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6109755599539857
> <JCHEM_PKA_STRONGEST_BASIC>
10.616535665776542
> <JCHEM_POLAR_SURFACE_AREA>
69.56
> <JCHEM_REFRACTIVITY>
29.3822
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyproline
> <JCHEM_VEBER_RULE>
0
$$$$