Cellobiose.mol
Mrv1652303182019232D
23 24 0 0 0 0 999 V2000
0.8250 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6500 1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8875 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8250 -1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 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 6 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 0 0 0 0
10 11 1 6 0 0 0
12 11 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
12 21 1 0 0 0 0
21 22 1 1 0 0 0
10 23 1 0 0 0 0
3 23 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000018
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
> <INCHI_KEY>
GUBGYTABKSRVRQ-QRZGKKJRSA-N
> <FORMULA>
C12H22O11
> <MOLECULAR_WEIGHT>
342.2965
> <EXACT_MASS>
342.116211546
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
31.080234566711404
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
> <ALOGPS_LOGP>
-3.01
> <JCHEM_LOGP>
-4.703374863666666
> <ALOGPS_LOGS>
0.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.173689317234608
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.254374125721942
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272
> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997
> <JCHEM_REFRACTIVITY>
68.3367
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.86e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
β-cellobiose
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB00055
> <GENERIC_NAME>
Cellobiose
$$$$