PC-Compounds ::= {
{
id {
id cid 88735
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23
},
aid2 {
15,
16,
16,
20,
12,
37,
13,
38,
14,
39,
17,
42,
19,
43,
18,
44,
21,
45,
22,
46,
23,
47,
13,
14,
24,
15,
25,
16,
26,
18,
27,
28,
19,
20,
29,
31,
32,
21,
30,
33,
34,
22,
35,
23,
36,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 13,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 12,
bottom 15,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 16,
bottom 12,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 18,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 14,
bottom 2,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 19,
bottom 20,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 21,
bottom 17,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 19,
bottom 22,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 21,
bottom 23,
below 36,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 827, 10, -2 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6538, 10, -3 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 827, 10, -2 },
{ 6001, 10, -3 },
{ 2, 10, 0 },
{ 9136, 10, -3 },
{ 68671, 10, -4 },
{ 9136, 10, -3 }
},
y {
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ -356, 10, -2 },
{ -337, 10, -2 },
{ -337, 10, -2 },
{ -113, 10, -2 },
{ -113, 10, -2 },
{ -37, 10, -2 },
{ 94, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ 206, 10, -2 },
{ 244, 10, -2 },
{ -456, 10, -2 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ 26674, 10, -4 },
{ 33577, 10, -4 },
{ 6, 10, -2 },
{ 237, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 387, 10, -2 },
{ 456, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
12,
13,
14,
15,
16,
17,
19,
21,
22
},
aid2 {
3,
4,
5,
18,
2,
6,
7,
9,
10
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 343, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E0703C000000000000000000000000000000000000002400
00000000000000000000001A00000800000814B080030008000006000000000000000000000000
00000000000000111002000000224000050000070001C0600C0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)tetrahydropyran-2-yl]oxyhexane-1,2,3,4,5-pentol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hyd
roxymethyl)-2-oxanyl]oxy]hexane-1,2,3,4,5-pentol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-6-[(2S,3<
I>R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-
2-yl]oxyhexane-1,2,3,4,5-pentol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-
tris(oxidanyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methy
lol-tetrahydropyran-2-yl]oxyhexane-1,2,3,4,5-pentol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21
)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SERLAGPUMNYUCK-DCUALPFSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "344.13186158"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H24O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "344.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](
[C@@H](CO)O)O)O)O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 201, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "344.13186158"
}
},
count {
heavy-atom 23,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}