84571
  -OEChem-02210611292D

 45 46  0     1  0  0  0  0  0999 V2000
    6.0010   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  1  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  4 27  1  0  0  0  0
  5  6  1  1  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  6  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  6  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  1  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  1  0  0  0
 17 18  1  1  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
84571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA8cOAAAAAAAAAAAAAAAAAAAAAASCQAAAAAAAAAAAAAGgAAAAAIAACwFAgACAADgAAGAAAAAAAAAAAAAAAAAAAAAAAAEBEAAAAAAAIFAEAiAAcAAAxgwAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R,6S)-2-methylol-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

> <PUBCHEM_NIST_INCHI>
InChI=1/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

> <PUBCHEM_CACTVS_XLOGP>
-5.321

> <PUBCHEM_OPENEYE_MF>
C12H22O11

> <PUBCHEM_OPENEYE_MW>
342.296

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
189.53

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
3542

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00243

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.99.13
Is a reactant or product of enzyme EC 2.4.1.22
Is a reactant or product of enzyme EC 2.7.1.69
Is a reactant or product of enzyme EC 3.2.1.23
Is a reactant or product of enzyme EC 3.2.1.108

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose
63-42-3
Anhydrous lactose
C00243
Lactose
Milk sugar
alpha-Lactose

> <PUBCHEM_GENERIC_REGISTRY_NAME>
63-42-3

> <PUBCHEM_XREF_EXT_ID>
C00243

> <PUBCHEM_GENBANK_PROTEIN_ID>
442961
999813
1311063
1311064
1311065
1311066
1311067
1311068
1311069
1311070
1311071
1311072
1311073
1311074
1311075
1311076
1311077
1311078
1827648
1827887
2392298
2392349
2392350
2392355
2392356
2392357
2392358
2392359
2392360
2392361
2554671
2780991
2780992
2914299
2914300
2914331
3212513
3212514
3212515
3318962
3402187
3402188
3659927
3659928
3659929
3659930
3660335
4929847
6573358
11513745
11513746
13399671
13399672
13399673
13399674
13399696
13399697
13399698
13399699
13399700
13399701
13399702
13399703
13399704
13399705
13399706
13399707
13399708
13399709
13399710
13399711
13399783
13399784
13399785
13399786
13399787
13399788
13399789
13399790
13399946
13399947
14488787
17943206
17943207
17943208
17943209
17943210
17943211
17943212
17943213
17943214
17943215
17943216
17943217
17943218
17943219
17943220
17943221
17943222
17943223
17943224
17943225
17943226
17943227
17943228
17943229
17943230
17943231
17943232
17943233
17943234
17943235
17943236
17943237
17943238
17943239
17943240
17943241
17943242
17943243
17943244
17943245
17943246
17943247
17943248
17943249
17943250
17943251
17943252
17943253
17943254
17943255
17943256
17943257
17943258
17943259
17943260
17943261
17943262
17943263
17943264
17943265
17943266
17943267
17943268
17943269
17943270
17943271
17943272
17943273
17943275
17943276
17943277
17943278
17943279
17943280
17943281
17943282
24158792
24158793
27574176
27574177
27574178
27574179
28374016
28374017
28374018
28374019
28374029
28374030
28374031
28374032
28374080
28374081
28374082
28374083
28374093
28374094
28374095
28374096
30749733
30749734
30749735
30749736
31615741
31615742
33358188
33358189
33358190
34810090
34810091
34810092
34810093
34810489
49259400
49259401
49259402
49259403
49259404
49259405
49259406
49259407
49259408
49259409
50513322
50513323
50513324
50513325
50513326
50513327
50513328
50513329
56553859
56554466
58176851
58176852
58176853
58176854
58176855
58176856
60593883
60593884
60593885
61680076
61680077
61680078
61680079
62738742
62738743
62738744
62738745
66360303
66360304
66360305
66360306

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00243

> <PUBCHEM_CID_ASSOCIATIONS>
84571  1

> <PUBCHEM_BONDANNOTATIONS>
1  7  5
13  19  6
14  20  6
15  21  5
16  38  5
17  18  5
2  8  6
3  9  5
4  10  5
5  6  5

$$$$