Mrv1652305221920122D
44 46 0 0 1 0 999 V2000
-1.6975 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 3.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 0.6624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3132 3.3593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3789 0.0552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3385 0.0493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6458 3.8442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8269 -0.5579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4685 0.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7234 1.0054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9784 3.3593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0732 -0.2223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1714 1.6185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2333 2.5747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1595 0.5982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9524 -0.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7110 3.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5350 -0.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 4.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9984 -1.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 -0.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 1.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 3.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 0.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0732 1.4186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 1.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 2.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9664 0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4263 2.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1455 -0.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 4.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6746 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 -0.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 4.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 -1.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0835 0.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 0.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3813 0.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 1.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 1 0 0 0
6 2 1 1 0 0 0
7 3 1 6 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 11 1 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
15 12 1 0 0 0 0
16 4 1 6 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 1 1 0 0 0 0
19 2 1 0 0 0 0
20 3 1 0 0 0 0
8 21 1 6 0 0 0
9 22 1 6 0 0 0
10 23 1 1 0 0 0
11 24 1 6 0 0 0
12 25 1 6 0 0 0
13 26 1 1 0 0 0
14 27 1 6 0 0 0
17 28 1 1 0 0 0
29 4 1 0 0 0 0
17 29 1 6 0 0 0
30 5 1 0 0 0 0
30 15 1 0 0 0 0
31 6 1 0 0 0 0
31 16 1 0 0 0 0
32 7 1 0 0 0 0
32 17 1 0 0 0 0
15 33 1 6 0 0 0
16 33 1 1 0 0 0
5 34 1 6 0 0 0
6 35 1 6 0 0 0
7 36 1 1 0 0 0
8 37 1 1 0 0 0
9 38 1 1 0 0 0
10 39 1 6 0 0 0
11 40 1 6 0 0 0
12 41 1 1 0 0 0
13 42 1 6 0 0 0
14 43 1 1 0 0 0
15 44 1 1 0 0 0
M END
> <DATABASE_ID>
NP0047214
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]1(CO)O[C@@](O)(OC[C@@]2(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C17H30O16/c18-1-5-8(21)11(24)12(25)15(30-5)33-16(13(26)9(22)6(2-19)31-16)4-29-17(28)14(27)10(23)7(3-20)32-17/h5-15,18-28H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16+,17+/m1/s1
> <INCHI_KEY>
WKVUDSJSOXZCJX-VUOLFOLFSA-N
> <FORMULA>
C17H30O16
> <MOLECULAR_WEIGHT>
490.4105
> <EXACT_MASS>
490.153384912
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
44.16521544220656
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-({[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-3.12
> <JCHEM_LOGP>
-6.0510921316666675
> <ALOGPS_LOGS>
0.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.728258600629692
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27142570610558
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483800008105955
> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995
> <JCHEM_REFRACTIVITY>
97.5747
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.44e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1F-β-D-fructosylsucrose
> <JCHEM_VEBER_RULE>
0
$$$$