PC-Compounds ::= {
{
id {
id cid 11968069
},
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,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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,
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,
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
37,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
48,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63
},
aid2 {
23,
33,
24,
34,
25,
80,
26,
81,
27,
83,
28,
84,
29,
85,
30,
86,
31,
87,
32,
88,
39,
89,
40,
90,
35,
36,
37,
38,
46,
91,
47,
92,
48,
95,
49,
64,
106,
65,
107,
25,
28,
66,
26,
30,
67,
27,
68,
29,
69,
31,
70,
35,
37,
32,
71,
36,
38,
33,
72,
34,
73,
39,
74,
40,
75,
41,
42,
43,
44,
76,
77,
78,
79,
45,
46,
45,
47,
46,
48,
47,
49,
82,
50,
51,
52,
93,
53,
94,
54,
96,
55,
97,
56,
57,
58,
59,
60,
98,
61,
99,
62,
100,
63,
101,
64,
102,
64,
103,
65,
104,
65,
105
},
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,
double,
double,
double,
double,
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,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 1,
top 28,
bottom 25,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 30,
bottom 26,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 23,
bottom 27,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 24,
bottom 29,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 5,
top 31,
bottom 25,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 6,
top 23,
bottom 35,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 32,
bottom 26,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 8,
top 36,
bottom 24,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 9,
top 27,
bottom 33,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 10,
top 29,
bottom 34,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 1,
top 31,
bottom 39,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 2,
top 32,
bottom 40,
below 75,
parity clockwise,
type tetrahedral
},
planar {
left 42,
ltop 36,
lbottom 47,
right 45,
rtop 41,
rbottom 82,
parity same,
type planar
},
planar {
left 43,
ltop 37,
lbottom 46,
right 48,
rtop 19,
rbottom 50,
parity same,
type planar
},
planar {
left 50,
ltop 48,
lbottom 93,
right 52,
rtop 96,
rbottom 54,
parity opposite,
type planar
},
planar {
left 51,
ltop 49,
lbottom 94,
right 53,
rtop 97,
rbottom 55,
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,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
conformers {
{
x {
{ 80767, 10, -4 },
{ 90612, 10, -4 },
{ 55767, 10, -4 },
{ 65894, 10, -4 },
{ 65767, 10, -4 },
{ 60767, 10, -4 },
{ 62421, 10, -4 },
{ 75291, 10, -4 },
{ 85767, 10, -4 },
{ 77742, 10, -4 },
{ 100767, 10, -4 },
{ 948, 10, -2 },
{ 83087, 10, -4 },
{ 7142, 10, -3 },
{ 48446, 10, -4 },
{ 97956, 10, -4 },
{ 65767, 10, -4 },
{ 103971, 10, -4 },
{ 39786, 10, -4 },
{ 114232, 10, -4 },
{ 26106, 10, -4 },
{ 152799, 10, -4 },
{ 70767, 10, -4 },
{ 82952, 10, -4 },
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{ 94536, 10, -4 },
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{ 129208, 10, -4 },
{ 22532, 10, -4 },
{ 48899, 10, -4 },
{ 123989, 10, -4 },
{ 145484, 10, -4 },
{ 16992, 10, -4 },
{ 43359, 10, -4 },
{ 134402, 10, -4 },
{ 155897, 10, -4 },
{ 2, 10, 0 },
{ 158905, 10, -4 }
},
y {
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{ 42103, 10, -4 },
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{ -578, 10, -2 },
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{ 24783, 10, -4 },
{ -29542, 10, -4 },
{ -5217, 10, -4 },
{ 4573, 10, -4 },
{ 9783, 10, -4 },
{ -23617, 10, -4 },
{ -47805, 10, -4 },
{ 22345, 10, -4 },
{ 33443, 10, -4 },
{ -28256, 10, -4 },
{ 42103, 10, -4 },
{ -31676, 10, -4 },
{ 50763, 10, -4 },
{ 24783, 10, -4 },
{ -41524, 10, -4 },
{ -18408, 10, -4 },
{ 50763, 10, -4 },
{ -47952, 10, -4 },
{ 42103, 10, -4 },
{ -44532, 10, -4 },
{ 19783, 10, -4 },
{ -9011, 10, -4 },
{ 19783, 10, -4 },
{ -20145, 10, -4 },
{ 42103, 10, -4 },
{ -5096, 10, -3 },
{ 9783, 10, -4 },
{ -1351, 10, -4 },
{ 9783, 10, -4 },
{ -12484, 10, -4 },
{ 8046, 10, -4 },
{ 4783, 10, -4 },
{ -3087, 10, -4 },
{ 4783, 10, -4 },
{ -14221, 10, -4 },
{ -5217, 10, -4 },
{ -656, 10, -3 },
{ -10217, 10, -4 },
{ -8297, 10, -4 },
{ -19615, 10, -4 },
{ -636, 10, -4 },
{ -21351, 10, -4 },
{ -27275, 10, -4 },
{ 8761, 10, -4 },
{ -2373, 10, -4 },
{ -30748, 10, -4 },
{ -36672, 10, -4 },
{ 16421, 10, -4 },
{ 5288, 10, -4 },
{ -38408, 10, -4 },
{ 14685, 10, -4 },
{ 26082, 10, -4 },
{ -25349, 10, -4 },
{ 47472, 10, -4 },
{ -25571, 10, -4 },
{ 56133, 10, -4 },
{ -4763, 10, -3 },
{ 56133, 10, -4 },
{ -51938, 10, -4 },
{ 36734, 10, -4 },
{ -42411, 10, -4 },
{ 35997, 10, -4 },
{ 39983, 10, -4 },
{ -5308, 10, -3 },
{ -4559, 10, -3 },
{ 47472, 10, -4 },
{ -27369, 10, -4 },
{ 12796, 10, -4 },
{ 64793, 10, -4 },
{ 33443, 10, -4 },
{ -40959, 10, -4 },
{ -17843, 10, -4 },
{ 64793, 10, -4 },
{ -61786, 10, -4 },
{ 50763, 10, -4 },
{ -64793, 10, -4 },
{ -8317, 10, -4 },
{ 3497, 10, -4 },
{ -8317, 10, -4 },
{ -734, 10, -4 },
{ 6683, 10, -4 },
{ -7117, 10, -4 },
{ -14123, 10, -4 },
{ -16602, 10, -4 },
{ -26198, 10, -4 },
{ 9837, 10, -4 },
{ -8199, 10, -4 },
{ -31825, 10, -4 },
{ -41421, 10, -4 },
{ 22247, 10, -4 },
{ 4211, 10, -4 },
{ -48882, 10, -4 },
{ 21268, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
54,
54,
55,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
aid2 {
66,
67,
3,
4,
5,
6,
7,
8,
9,
10,
39,
40,
56,
57,
58,
59,
60,
61,
62,
63,
64,
64,
65,
65
}
}
}
}
}
},
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 { 21, 10, 2 }
},
{
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 22
},
{
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 15
},
{
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 10
},
{
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 '00000371F07C3E000000000000000000000000000000000000003468
81020000000000014000001A00000800000C54A098023006800006008802A05200020200002020
000888014608C80936368A111282700025E0110B9987CAEEFCEE20000000000000004000000000
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,6Z)-6-[[(3Z,5S)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hy
droxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6
-(hydroxymethyl)tetrahydropyran-2-yl]cyclohexen-1-yl]methylene]-2,5-dihydroxy-
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6
-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-4-ene-1,3-dione"
},
{
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,6Z)-6-[[(3Z,5S)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hy
droxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6
-(hydroxymethyl)-2-oxanyl]-1-cyclohexenyl]methylidene]-2,5-dihydroxy-4-[(E)-3-
(4-hydroxyphenyl)-1-oxoprop-2-enyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hy
droxymethyl)-2-oxanyl]cyclohex-4-ene-1,3-dione"
},
{
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,6Z)-6-[[(3Z,5S)-2,5-dihydr
oxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox
ymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-(
4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R,4S,5S,6
R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione"
},
{
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,6Z)-6-[[(3Z,5S)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hy
droxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6
-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-
(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy
methyl)oxan-2-yl]cyclohex-4-ene-1,3-dione"
},
{
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,6Z)-2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(o
xidanyl)oxan-2-yl]-6-[[(3Z,5S)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tri
s(oxidanyl)oxan-2-yl]-3-[(E)-3-(4-hydroxyphenyl)-1-oxidanyl-prop-2-enylidene]-
2,5-bis(oxidanyl)-4,6-bis(oxidanylidene)cyclohexen-1-yl]methylidene]-4-[(E)-3-
(4-hydroxyphenyl)prop-2-enoyl]-2,5-bis(oxidanyl)cyclohex-4-ene-1,3-dione"
},
{
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,6Z)-6-[[(3Z,5S)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hy
droxyphenyl)prop-2-enylidene]-4,6-diketo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-
6-methylol-tetrahydropyran-2-yl]cyclohexen-1-yl]methylene]-2,5-dihydroxy-4-[(E
)-3-(4-hydroxyphenyl)acryloyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol
-tetrahydropyran-2-yl]cyclohex-4-ene-1,3-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42
(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(2
3(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15
-45)65-41/h1-13,24-25,30-35,40-41,44-48,50-57,62-63H,14-15H2/b11-5+,12-6+,21-1
3-,26-22-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UZPQVEVQJJKELH-HDOBETQRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "910.21677296"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C43H42O22"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "910.8"
},
{
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(=CC=C1C=CC(=O)C2=C(C(=CC3=C(C(=C(C=CC4=CC=C(C=C4)O)O
)C(=O)C(C3=O)(C5C(C(C(C(O5)CO)O)O)O)O)O)C(=O)C(C2=O)(C6C(C(C(C(O6)CO)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 "C1=CC(=CC=C1/C=C/C(=O)C2=C(/C(=C/C3=C(/C(=C(\C=C\C4=CC=C(C
=C4)O)/O)/C(=O)[C@@](C3=O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)/C(
=O)[C@@](C2=O)([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)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 { 407, 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 "910.21677296"
}
},
count {
heavy-atom 65,
atom-chiral 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}