5988
  -OEChem-02210614132D

 45 46  0     1  0  0  0  0  0999 V2000
    4.2690   -0.5961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.5961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6350    1.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3041    2.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2177    2.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0837    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962    3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    2.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -0.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -2.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    2.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    1.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822    3.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852    3.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    2.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    3.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    2.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -0.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566   -0.6882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -0.9897    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  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  1  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  6  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  6  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
 13  7  1  1  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 18  1  0  0  0  0
 13 22  1  6  0  0  0
 14 15  1  0  0  0  0
 14 19  1  1  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  6  0  0  0
 15 36  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5988

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA8cOAAAAAAAAAAAAAAAAAAIAEAACQAAAAAAAAAAAAAGgAAAAAIAACwFAgACAADgAAGAAAAAAAAAAAAAAAAAAAAAAAAEBEAAAAAAAIFAEAiAAcAAAxgwAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-5.19

> <PUBCHEM_OPENEYE_MF>
C12H22O11

> <PUBCHEM_OPENEYE_MW>
342.296

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)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@]2([C@H]([C@@H]([C@H](O2)CO)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>
9

> <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>
148828

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000057501

> <PUBCHEM_SUBSTANCE_SYNONYM>
(alpha-D-Glucosido)-beta-D-fructofuranoside
100405-08-1
104242-10-6
131932-12-2
146054-35-5
146187-04-4
151756-02-4
220376-22-7
29253-78-9
29764-06-5
30027-72-6
47167-52-2
47185-09-1
47257-91-0
50857-68-6
51909-69-4
57-50-1
64533-66-0
65545-99-5
75398-84-4
76056-38-7
78654-77-0
80165-03-3
8027-47-2
8030-20-4
85456-51-5
86101-30-6
87430-66-8
92004-84-7
AI3-09085
Amerfand
Amerfond
Beet sugar
CCRIS 2120
Cane sugar
Confectioner's sugar
D-Sucrose
EINECS 200-334-9
Fructofuranoside, alpha-D-glucopyranosyl, beta-D
Glucopyranoside, beta-D-fructofuranosyl, alpha-D
Granulated sugar
HSDB 500
Microse
NCI-C56597
NSC 406942
Rock candy
Rohrzucker
SUCROSE
Saccharose
Saccharum
Sucraloxum [INN-Latin]
Sucrose [USAN:JAN]
Sucrose, dust
Sucrose, pure
Sugar
Table sugar
White sugar
alpha-D-Glucopyranoside, beta-D-fructofuranosyl
alpha-D-Glucopyranoside, beta-D-fructofuranosyl-
alpha-D-Glucopyranosyl beta-D-fructofuranoside
beta-D-Fructofuranosyl alpha-D-glucopyranoside
beta-D-Fructofuranosyl-alpha-D-glucopyranoside

> <PUBCHEM_GENERIC_REGISTRY_NAME>
100405-08-1
104242-10-6
131932-12-2
146054-35-5
146187-04-4
151756-02-4
220376-22-7
29253-78-9
29764-06-5
30027-72-6
47167-52-2
47185-09-1
47257-91-0
50857-68-6
51909-69-4
57-50-1
64533-66-0
65545-99-5
75398-84-4
76056-38-7
78654-77-0
80165-03-3
8027-47-2
8030-20-4
85456-51-5
86101-30-6
87430-66-8
92004-84-7

> <PUBCHEM_XREF_EXT_ID>
000057501

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000057501

> <PUBCHEM_CID_ASSOCIATIONS>
5988  1

> <PUBCHEM_BONDANNOTATIONS>
1  24  6
13  22  6
14  19  5
15  20  6
16  17  5
2  8  5
3  9  6
4  10  5
5  6  6
13  7  5

$$$$