Mrv1652310081921152D
31 32 0 0 1 0 999 V2000
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 2 0 0 0 0
5 3 1 0 0 0 0
7 2 1 0 0 0 0
7 3 1 0 0 0 0
7 6 2 0 0 0 0
8 4 1 0 0 0 0
9 6 1 0 0 0 0
9 8 2 0 0 0 0
10 5 1 0 0 0 0
12 11 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
14 15 1 1 0 0 0
16 13 1 0 0 0 0
17 10 2 0 0 0 0
18 10 1 0 0 0 0
11 19 1 6 0 0 0
12 20 1 1 0 0 0
13 21 1 1 0 0 0
22 15 2 0 0 0 0
23 15 1 0 0 0 0
24 1 1 0 0 0 0
24 8 1 0 0 0 0
25 9 1 0 0 0 0
16 25 1 6 0 0 0
26 14 1 0 0 0 0
26 16 1 0 0 0 0
11 27 1 1 0 0 0
12 28 1 6 0 0 0
13 29 1 6 0 0 0
14 30 1 1 0 0 0
16 31 1 1 0 0 0
M END
> <DATABASE_ID>
NP0334486
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(OC2=C(OC)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C16H20O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
> <INCHI_KEY>
OSJGZCUHTGTJHT-JHZZJYKESA-N
> <FORMULA>
C16H20O10
> <MOLECULAR_WEIGHT>
372.326
> <EXACT_MASS>
372.105646844
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
35.14038422777258
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[5-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.26
> <JCHEM_LOGP>
-0.35346737233333336
> <ALOGPS_LOGS>
-1.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.8030504080668304
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0922236135964094
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976934091
> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996
> <JCHEM_REFRACTIVITY>
82.4225
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.28e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[5-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$