Mrv0541 02231216502D
34 36 0 0 1 0 999 V2000
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 2 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
1 2 1 0 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 1 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
14 13 1 6 0 0 0
14 15 1 0 0 0 0
15 16 1 6 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
14 23 1 0 0 0 0
23 24 1 1 0 0 0
12 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
7 27 1 0 0 0 0
27 28 1 6 0 0 0
5 29 1 0 0 0 0
29 30 1 6 0 0 0
29 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
3 33 1 0 0 0 0
33 34 1 6 0 0 0
M END
> <DATABASE_ID>
DB03277
> <DATABASE_NAME>
drugbank
> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@H]3CO)O[C@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
> <INCHI_KEY>
InChIKey=FYGDTMLNYKFZSV-BYLHFPJWSA-N
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
47.45777385866399
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_EXACT_MASS>
504.169034976
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C18H32O16
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.74
> <JCHEM_LOGP>
-6.474210509333335
> <ALOGPS_LOGS>
0.04
> <JCHEM_MASS>
504.4371
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.96130612207531
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215222724145232
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047
> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995
> <JCHEM_REFRACTIVITY>
100.75000000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.54e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cellotriose
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB03277
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
Amylotriose
$$$$