Mrv1652304032018342D
33 34 0 0 1 0 999 V2000
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 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 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 C 0 0 2 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
-4.2868 2.4750 0.0000 C 0 0 1 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
-3.5724 2.0625 0.0000 C 0 0 2 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
-0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 3.3000 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
-5.0013 3.7125 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
-5.0013 2.0625 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
-3.5724 1.2375 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
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 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
0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 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
-4.2868 1.6500 0.0000 H 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
-2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 1 0 0 0
4 2 1 1 0 0 0
5 4 1 0 0 0 0
6 3 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 10 1 0 0 0 0
12 9 1 0 0 0 0
13 1 1 0 0 0 0
14 2 1 0 0 0 0
5 15 1 6 0 0 0
6 16 1 6 0 0 0
7 17 1 6 0 0 0
8 18 1 6 0 0 0
9 19 1 6 0 0 0
11 20 1 6 0 0 0
21 3 1 0 0 0 0
21 11 1 0 0 0 0
22 4 1 0 0 0 0
22 12 1 0 0 0 0
10 23 1 6 0 0 0
12 23 1 1 0 0 0
3 24 1 6 0 0 0
4 25 1 6 0 0 0
5 26 1 1 0 0 0
6 27 1 1 0 0 0
7 28 1 6 0 0 0
8 29 1 6 0 0 0
9 30 1 1 0 0 0
10 31 1 1 0 0 0
11 32 1 1 0 0 0
12 33 1 6 0 0 0
M END
> <DATABASE_ID>
LMDB00906
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
> <INCHI_KEY>
HIWPGCMGAMJNRG-NCFXGAEVSA-N
> <FORMULA>
C12H22O11
> <MOLECULAR_WEIGHT>
342.297
> <EXACT_MASS>
342.116211528
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
30.802306715970747
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol
> <ALOGPS_LOGP>
-2.97
> <JCHEM_LOGP>
-4.703374863666666
> <ALOGPS_LOGS>
0.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.156027395640145
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.267477086853482
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810794307149777
> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997
> <JCHEM_REFRACTIVITY>
68.3367
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.09e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sophorose
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00906
> <GENERIC_NAME>
Sophorose
$$$$