Mrv0541 02241222392D
10 10 0 0 1 0 999 V2000
4.4476 -4.0294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1155 -3.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 -4.8143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7825 -4.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5270 -4.8150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5673 -3.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0114 -5.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2163 -5.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -3.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4924 -2.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
5 4 1 0 0 0 0
6 4 2 0 0 0 0
5 7 1 1 0 0 0
3 8 1 6 0 0 0
1 9 1 6 0 0 0
10 9 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00865
> <DATABASE_NAME>
YMDB
> <SMILES>
OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1
> <INCHI_KEY>
CUOKHACJLGPRHD-NUNKFHFFSA-N
> <FORMULA>
C5H8O5
> <MOLECULAR_WEIGHT>
148.114
> <EXACT_MASS>
148.037173366
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
12.784249751374606
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one
> <ALOGPS_LOGP>
-1.98
> <JCHEM_LOGP>
-2.114938244
> <ALOGPS_LOGS>
0.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.66228265576019
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.633837675631321
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9894265691123385
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
28.8163
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.47e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-xylono-1,4-lactone
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00865
> <GENERIC_NAME>
L-xylono-1,4-lactone
> <SYNONYMS>
L-Xylono-1,4-lactone
$$$$