PC-Compounds ::= {
{
id {
id cid 10320370
},
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
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,
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,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
11,
19,
16,
18,
16,
20,
12,
44,
13,
45,
19,
22,
14,
46,
15,
47,
17,
48,
21,
51,
12,
20,
31,
13,
32,
14,
33,
19,
34,
16,
17,
35,
36,
18,
37,
21,
38,
39,
40,
41,
42,
43,
23,
49,
50,
24,
52,
25,
53,
26,
27,
28,
54,
29,
55,
30,
56,
30,
57,
58
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 12,
bottom 20,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 13,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 12,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 19,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 16,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 3,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 18,
bottom 15,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 21,
bottom 17,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 6,
bottom 14,
below 39,
parity clockwise,
type tetrahedral
},
planar {
left 23,
ltop 22,
lbottom 52,
right 24,
rtop 53,
rbottom 25,
parity opposite,
type planar
}
},
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 81986, 10, -4 },
{ 4687, 10, -3 },
{ 64666, 10, -4 },
{ 64666, 10, -4 },
{ 81986, 10, -4 },
{ 99307, 10, -4 },
{ 99307, 10, -4 },
{ 62392, 10, -4 },
{ 41111, 10, -4 },
{ 26166, 10, -4 },
{ 73326, 10, -4 },
{ 73326, 10, -4 },
{ 81986, 10, -4 },
{ 90646, 10, -4 },
{ 5496, 10, -3 },
{ 56005, 10, -4 },
{ 45179, 10, -4 },
{ 40179, 10, -4 },
{ 90646, 10, -4 },
{ 64666, 10, -4 },
{ 30233, 10, -4 },
{ 99307, 10, -4 },
{ 107967, 10, -4 },
{ 107967, 10, -4 },
{ 116627, 10, -4 },
{ 116627, 10, -4 },
{ 125287, 10, -4 },
{ 125287, 10, -4 },
{ 133948, 10, -4 },
{ 133948, 10, -4 },
{ 73326, 10, -4 },
{ 67956, 10, -4 },
{ 76617, 10, -4 },
{ 90646, 10, -4 },
{ 60748, 10, -4 },
{ 55681, 10, -4 },
{ 4908, 10, -3 },
{ 37957, 10, -4 },
{ 96016, 10, -4 },
{ 5856, 10, -3 },
{ 62545, 10, -4 },
{ 30666, 10, -4 },
{ 24218, 10, -4 },
{ 59296, 10, -4 },
{ 76617, 10, -4 },
{ 104676, 10, -4 },
{ 61102, 10, -4 },
{ 34945, 10, -4 },
{ 97186, 10, -4 },
{ 93201, 10, -4 },
{ 2, 10, 0 },
{ 113336, 10, -4 },
{ 102598, 10, -4 },
{ 111258, 10, -4 },
{ 125287, 10, -4 },
{ 125287, 10, -4 },
{ 139317, 10, -4 },
{ 139317, 10, -4 }
},
y {
{ -595, 10, -3 },
{ 4983, 10, -4 },
{ 405, 10, -3 },
{ -2595, 10, -3 },
{ -3595, 10, -3 },
{ -595, 10, -3 },
{ -2595, 10, -3 },
{ 25686, 10, -4 },
{ 3021, 10, -3 },
{ 2233, 10, -4 },
{ -1095, 10, -3 },
{ -2095, 10, -3 },
{ -2595, 10, -3 },
{ -2095, 10, -3 },
{ 18995, 10, -4 },
{ 905, 10, -3 },
{ 21074, 10, -4 },
{ 12414, 10, -4 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ 11369, 10, -4 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ 3405, 10, -3 },
{ 1905, 10, -3 },
{ 3905, 10, -3 },
{ 2405, 10, -3 },
{ 3405, 10, -3 },
{ -475, 10, -3 },
{ -1785, 10, -3 },
{ -2905, 10, -3 },
{ -2715, 10, -3 },
{ 16773, 10, -4 },
{ 2858, 10, -4 },
{ 25893, 10, -4 },
{ 6626, 10, -4 },
{ -1405, 10, -3 },
{ -4873, 10, -4 },
{ -11776, 10, -4 },
{ 17554, 10, -4 },
{ 12869, 10, -4 },
{ -2285, 10, -3 },
{ -3905, 10, -3 },
{ -2285, 10, -3 },
{ 31751, 10, -4 },
{ 30858, 10, -4 },
{ 9876, 10, -4 },
{ 2973, 10, -4 },
{ 1585, 10, -4 },
{ 595, 10, -3 },
{ 2215, 10, -3 },
{ 3715, 10, -3 },
{ 1285, 10, -3 },
{ 4525, 10, -3 },
{ 2095, 10, -3 },
{ 3715, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
18,
19,
25,
25,
26,
27,
28,
29
},
aid2 {
20,
4,
5,
7,
8,
3,
9,
21,
6,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 54, 10, 1 }
},
{
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 10
},
{
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 6
},
{
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 '00000371E0783C000000000000000000000000000001200000003440
00000000000000010000001A00000800000C14B098033008800006008002204200000200002000
00088800000088193422803110A270002580000FA807C0E00C0E00000000000000000000000000
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,4S,5S,6R)-2-[(E)-cinnamyl]oxy-6-[[(2R,3R,4R,5S)-3,4
-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4
,5-triol"
},
{
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,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydrox
ymethyl)-2-oxolanyl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol"
},
{
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,3S,4S,5R,6R)-2-[[(2
R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-
2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol"
},
{
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,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydrox
ymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol"
},
{
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,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-5-(hydroxymethyl)-3,4-b
is(oxidanyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-tri
ol"
},
{
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,4S,5S,6R)-2-[(E)-cinnamyl]oxy-6-[[(2R,3R,4R,5S)-3,4
-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4,5-tri
ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-
15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t
12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IEBFEMIXXHIISM-YZOUKVLTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -14, 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 "428.16824709"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H28O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "428.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)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 "C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[
C@H]3[C@@H]([C@H]([C@@H](O3)CO)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 { 158, 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 "428.16824709"
}
},
count {
heavy-atom 30,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}