Mrv1652305201901032D
23 24 0 0 1 0 999 V2000
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 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 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
6 8 1 1 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
14 16 1 1 0 0 0
13 17 1 1 0 0 0
12 18 1 6 0 0 0
11 19 1 6 0 0 0
5 20 1 6 0 0 0
4 21 1 6 0 0 0
3 22 1 1 0 0 0
1 23 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB02304
> <DATABASE_NAME>
YMDB
> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/s1
> <INCHI_KEY>
DLRVVLDZNNYCBX-OVEBFGLASA-N
> <FORMULA>
C12H22O11
> <MOLECULAR_WEIGHT>
342.2965
> <EXACT_MASS>
342.116211546
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
30.85361818839388
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
> <ALOGPS_LOGP>
-3.00
> <JCHEM_LOGP>
-4.703374863666666
> <ALOGPS_LOGS>
0.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.133081366054801
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.248198780146973
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401
> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997
> <JCHEM_REFRACTIVITY>
68.3367
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.11e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
epimelibiose
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB02304
> <GENERIC_NAME>
Isomaltose
> <SYNONYMS>
6-O-alpha-D-Glucopyranosyl-D-glucose; 6-O-alpha-delta-Glucopyranosyl-delta-glucose; Brachiose; 6-O-a-D-Glucopyranosyl-D-glucose
$$$$