PC-Compounds ::= {
{
id {
id cid 5281800
},
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
o,
o,
o,
o,
o,
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,
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,
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,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38,
40,
40,
41,
41,
42,
43,
43
},
aid2 {
16,
20,
19,
22,
20,
25,
17,
29,
22,
28,
18,
60,
21,
61,
23,
62,
24,
63,
26,
66,
29,
36,
76,
39,
77,
42,
79,
44,
80,
17,
18,
45,
19,
46,
22,
47,
26,
48,
21,
49,
23,
50,
51,
24,
52,
25,
53,
27,
54,
55,
56,
57,
58,
59,
30,
64,
65,
31,
32,
67,
68,
33,
69,
34,
35,
38,
70,
36,
71,
37,
72,
39,
39,
73,
40,
41,
42,
74,
43,
75,
44,
44,
78
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 17,
bottom 18,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 16,
bottom 19,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 22,
bottom 16,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 17,
bottom 26,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 21,
bottom 3,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 20,
bottom 23,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 5,
bottom 18,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 21,
bottom 24,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 25,
bottom 23,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 27,
bottom 24,
below 54,
parity counterclockwise,
type tetrahedral
},
planar {
left 31,
ltop 29,
lbottom 69,
right 33,
rtop 70,
rbottom 38,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 132583, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 141244, 10, -4 },
{ 123923, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 123923, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 135683, 10, -4 },
{ 137953, 10, -4 },
{ 129483, 10, -4 },
{ 120632, 10, -4 },
{ 97942, 10, -4 },
{ 120632, 10, -4 },
{ 137953, 10, -4 },
{ 113142, 10, -4 },
{ 109157, 10, -4 },
{ 75252, 10, -4 },
{ 126044, 10, -4 },
{ 130029, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 137953, 10, -4 },
{ 109893, 10, -4 },
{ 109893, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 146613, 10, -4 },
{ 118554, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 }
},
y {
{ -275, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -475, 10, -2 },
{ -575, 10, -2 },
{ -475, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 475, 10, -2 },
{ 575, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -25, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ 475, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -206, 10, -2 },
{ -187, 10, -2 },
{ -187, 10, -2 },
{ 37, 10, -2 },
{ -263, 10, -2 },
{ -487, 10, -2 },
{ -56, 10, -2 },
{ -506, 10, -2 },
{ -394, 10, -2 },
{ -263, 10, -2 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ -32869, 10, -4 },
{ -244, 10, -2 },
{ -22131, 10, -4 },
{ -144, 10, -2 },
{ -537, 10, -2 },
{ -606, 10, -2 },
{ -444, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ 156, 10, -2 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ -237, 10, -2 },
{ -63, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 456, 10, -2 },
{ -63, 10, -2 },
{ -306, 10, -2 },
{ 444, 10, -2 },
{ 606, 10, -2 },
{ -387, 10, -2 },
{ -63, 10, -2 },
{ -387, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
32,
32,
34,
35,
36,
37,
38,
38,
40,
41,
42,
43
},
aid2 {
1,
4,
6,
26,
1,
7,
5,
8,
9,
27,
34,
35,
36,
37,
39,
39,
40,
41,
42,
43,
44,
44
}
}
}
}
}
},
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 { 936, 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 15
},
{
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 11
},
{
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 '00000371F0783C000000000000000000000000000000000000003468
81000000000000014000001A00000800000C14B09803320E80000600880220D208000200002020
000888000688C8193622823112A2700125C0110FB987C0E0BC0E20000100000040004000020000
008000000000000000'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,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydr
oxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro
pyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate"
},
{
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 "(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethy
l)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl] ester"
},
{
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,6R)-6-[2-
(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3
-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate"
},
{
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,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydr
oxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]o
xyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate"
},
{
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,6R)-6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-
(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy
-5-oxidanyl-oxan-3-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate"
},
{
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 "(E)-3-(3,4-dihydroxyphenyl)acrylic acid
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-methylol-4-[(
2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydrop
yran-3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-
25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5
-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,2
2-,23+,24+,25+,26+,27+,28+,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FBSKJMQYURKNSU-ZLSOWSIRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -5, 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 "624.20542044"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H36O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "624.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OC
CC4=CC(=C(C=C4)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)O[C@@H]2[C@H]([C@@H](O
[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)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 { 245, 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 "624.20542044"
}
},
count {
heavy-atom 44,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}