PC-Compounds ::= {
{
id {
id cid 5351495
},
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
},
element {
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,
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,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
41,
42,
42,
43,
43,
44,
45,
46,
46,
47,
47,
48,
48,
49,
49,
51,
52,
52,
54,
54,
54
},
aid2 {
21,
26,
24,
25,
24,
34,
26,
31,
29,
36,
22,
75,
23,
76,
27,
80,
28,
81,
30,
82,
32,
83,
33,
84,
36,
39,
35,
85,
40,
44,
41,
45,
91,
50,
54,
51,
92,
53,
96,
22,
23,
55,
24,
56,
25,
57,
58,
37,
59,
27,
60,
28,
61,
30,
62,
32,
34,
63,
31,
64,
38,
65,
33,
66,
35,
67,
68,
69,
36,
70,
71,
72,
73,
74,
77,
78,
79,
40,
41,
43,
42,
44,
45,
47,
48,
46,
49,
50,
86,
51,
87,
52,
88,
50,
89,
53,
53,
90,
93,
94,
95
},
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,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 1,
top 22,
bottom 23,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 24,
bottom 21,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 7,
top 25,
bottom 21,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 3,
bottom 22,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 37,
bottom 23,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 27,
bottom 4,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 26,
bottom 28,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 9,
top 27,
bottom 30,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 5,
top 32,
bottom 34,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 10,
top 31,
bottom 28,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 38,
bottom 30,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 11,
top 29,
bottom 33,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 12,
top 32,
bottom 35,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 14,
top 36,
bottom 33,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 5,
top 13,
bottom 35,
below 71,
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,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 59847, 10, -4 },
{ 4203, 10, -3 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 59731, 10, -4 },
{ 59731, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 5067, 10, -3 },
{ 5067, 10, -3 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 3335, 10, -3 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 5135, 10, -3 },
{ 5672, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 100021, 10, -4 },
{ 108681, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 108681, 10, -4 },
{ 100021, 10, -4 },
{ 4579, 10, -3 },
{ 3732, 10, -3 },
{ 3959, 10, -3 },
{ 827, 10, -2 },
{ 3732, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 111972, 10, -4 },
{ 117341, 10, -4 },
{ 59803, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 45313, 10, -4 },
{ 103312, 10, -4 },
{ 54514, 10, -4 },
{ 120632, 10, -4 },
{ 30271, 10, -4 },
{ 27969, 10, -4 },
{ 36429, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ -3905, 10, -3 },
{ -905, 10, -3 },
{ -905, 10, -3 },
{ -3905, 10, -3 },
{ 1595, 10, -3 },
{ -2905, 10, -3 },
{ -2905, 10, -3 },
{ -5905, 10, -3 },
{ -6905, 10, -3 },
{ -5905, 10, -3 },
{ -905, 10, -3 },
{ 95, 10, -3 },
{ 3095, 10, -3 },
{ 2095, 10, -3 },
{ 5095, 10, -3 },
{ 2095, 10, -3 },
{ 20604, 10, -4 },
{ 51192, 10, -4 },
{ 4595, 10, -3 },
{ 6595, 10, -3 },
{ -2905, 10, -3 },
{ -2405, 10, -3 },
{ -2405, 10, -3 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ -4405, 10, -3 },
{ -5405, 10, -3 },
{ -5905, 10, -3 },
{ 595, 10, -3 },
{ -5405, 10, -3 },
{ -4405, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 95, 10, -3 },
{ 1595, 10, -3 },
{ 2095, 10, -3 },
{ -905, 10, -3 },
{ -3905, 10, -3 },
{ 3595, 10, -3 },
{ 4595, 10, -3 },
{ 3095, 10, -3 },
{ 3595, 10, -3 },
{ 5095, 10, -3 },
{ 4595, 10, -3 },
{ 30603, 10, -4 },
{ 51297, 10, -4 },
{ 4595, 10, -3 },
{ 6095, 10, -3 },
{ 35742, 10, -4 },
{ 46158, 10, -4 },
{ 5095, 10, -3 },
{ 6595, 10, -3 },
{ 6095, 10, -3 },
{ 46225, 10, -4 },
{ -3215, 10, -3 },
{ -3025, 10, -3 },
{ -2095, 10, -3 },
{ -1715, 10, -3 },
{ -785, 10, -3 },
{ -4715, 10, -3 },
{ -6025, 10, -3 },
{ -6215, 10, -3 },
{ 905, 10, -3 },
{ -6025, 10, -3 },
{ -3785, 10, -3 },
{ -215, 10, -3 },
{ 905, 10, -3 },
{ 6776, 10, -4 },
{ -127, 10, -4 },
{ 1285, 10, -3 },
{ 2405, 10, -3 },
{ -3681, 10, -4 },
{ -595, 10, -3 },
{ -14419, 10, -4 },
{ -2595, 10, -3 },
{ -2595, 10, -3 },
{ -33681, 10, -4 },
{ -3595, 10, -3 },
{ -44419, 10, -4 },
{ -6525, 10, -3 },
{ -7215, 10, -3 },
{ -5595, 10, -3 },
{ -1215, 10, -3 },
{ -525, 10, -3 },
{ 1785, 10, -3 },
{ 57496, 10, -4 },
{ 3975, 10, -3 },
{ 6405, 10, -3 },
{ 32621, 10, -4 },
{ 7215, 10, -3 },
{ 17442, 10, -4 },
{ 3975, 10, -3 },
{ 51606, 10, -4 },
{ 43146, 10, -4 },
{ 40844, 10, -4 },
{ 7215, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
35,
36,
39,
39,
41,
42,
42,
43,
43,
44,
45,
46,
47,
48,
49,
51,
52
},
aid2 {
40,
44,
1,
6,
7,
3,
37,
1,
8,
9,
34,
10,
38,
11,
12,
14,
13,
40,
41,
42,
44,
45,
47,
48,
46,
49,
50,
51,
52,
50,
53,
53
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 132, 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 "2021.05.07"
},
value ival 20
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
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 "2021.05.07"
},
value binary '00000371F07C3E000000000000000000000000000000000000003468
91020000000000814000001A00000800000C14B09803320E800006008802A05200020208002420
000888014688C81D373686351EA27961A5E0150FB907C8ECBCCE20000108000840004000021000
108000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-m
ethyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-t
etrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-(3,
4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-
methyl-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]o
xymethyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-m
ethoxy-1-benzopyran-4-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(2S,3R,4S,5R,6R)-6-[
[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl
oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydro
xyphenyl)-5-hydroxy-7-methoxychromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-m
ethyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxym
ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-metho
xychromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[3,4-bis(oxidanyl)phenyl]-7-methoxy-3-[(2S,3R,4S,5R,6R)-
6-[[(2R,3R,4R,5S,6S)-6-methyl-4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl
)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-
2-yl]oxy-5-oxidanyl-chromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-m
ethyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-t
etrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-(3,
4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-
21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16
(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-
28,30,32-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22-,24+,25-,26+,27+,28+,30+,
32+,33-,34-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NMGVHLDIHNFGQB-OTCPXFHUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "770.22694372"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H42O20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "770.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=C
C(=C5C4=O)O)OC)C6=CC(=C(C=C6)O)O)O)O)O)C)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O
)O)OC)C6=CC(=C(C=C6)O)O)O)O)O)C)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 "2021.05.07"
},
value fval { 313, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "770.22694372"
}
},
count {
heavy-atom 54,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}