PC-Compounds ::= {
{
id {
id cid 168849
},
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
},
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
}
},
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,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
32,
33,
34,
35,
35,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
44,
44,
44
},
aid2 {
16,
24,
21,
25,
21,
26,
17,
60,
18,
61,
24,
28,
19,
62,
20,
63,
22,
64,
23,
65,
29,
37,
31,
35,
32,
68,
34,
43,
44,
17,
25,
45,
18,
46,
19,
47,
24,
48,
21,
22,
49,
50,
23,
51,
26,
52,
53,
54,
55,
27,
56,
57,
58,
59,
29,
30,
32,
31,
66,
33,
33,
34,
36,
36,
38,
67,
69,
70,
71,
39,
40,
41,
72,
42,
73,
43,
74,
43,
75,
76,
77,
78
},
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,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 17,
bottom 25,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 18,
bottom 16,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 17,
bottom 19,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 24,
bottom 18,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 21,
bottom 22,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 20,
bottom 3,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 9,
top 20,
bottom 23,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 10,
top 26,
bottom 22,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 6,
bottom 19,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 27,
bottom 23,
below 56,
parity counterclockwise,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 60171, 10, -4 },
{ 4269, 10, -3 },
{ 33648, 10, -4 },
{ 51345, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4225, 10, -3 },
{ 51191, 10, -4 },
{ 4217, 10, -3 },
{ 5135, 10, -3 },
{ 51229, 10, -4 },
{ 42588, 10, -4 },
{ 59909, 10, -4 },
{ 42627, 10, -4 },
{ 59947, 10, -4 },
{ 51306, 10, -4 },
{ 42704, 10, -4 },
{ 63301, 10, -4 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 71962, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 3403, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 94651, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 7404, 10, -3 },
{ 36788, 10, -4 },
{ 4269, 10, -3 },
{ 4825, 10, -3 },
{ 45981, 10, -4 },
{ 5445, 10, -3 },
{ 37207, 10, -4 },
{ 65266, 10, -4 },
{ 37269, 10, -4 },
{ 65328, 10, -4 },
{ 45824, 10, -4 },
{ 37346, 10, -4 },
{ 39583, 10, -4 }
},
y {
{ -18813, 10, -4 },
{ -43813, 10, -4 },
{ -43813, 10, -4 },
{ -43813, 10, -4 },
{ -33813, 10, -4 },
{ -3813, 10, -4 },
{ -13813, 10, -4 },
{ -63813, 10, -4 },
{ -73813, 10, -4 },
{ -63813, 10, -4 },
{ -13813, 10, -4 },
{ 26602, 10, -4 },
{ -3813, 10, -4 },
{ 11156, 10, -4 },
{ 7188, 10, -3 },
{ -28813, 10, -4 },
{ -33813, 10, -4 },
{ -28813, 10, -4 },
{ -18813, 10, -4 },
{ -58813, 10, -4 },
{ -48813, 10, -4 },
{ -63813, 10, -4 },
{ -58813, 10, -4 },
{ -13813, 10, -4 },
{ -33813, 10, -4 },
{ -48813, 10, -4 },
{ -43813, 10, -4 },
{ 1187, 10, -4 },
{ -3813, 10, -4 },
{ 11187, 10, -4 },
{ 16187, 10, -4 },
{ 1187, 10, -4 },
{ 11187, 10, -4 },
{ 16256, 10, -4 },
{ 3188, 10, -3 },
{ 26672, 10, -4 },
{ -18813, 10, -4 },
{ 4188, 10, -3 },
{ 46913, 10, -4 },
{ 46846, 10, -4 },
{ 56913, 10, -4 },
{ 56846, 10, -4 },
{ 6188, 10, -3 },
{ 76913, 10, -4 },
{ -25713, 10, -4 },
{ -36913, 10, -4 },
{ -25713, 10, -4 },
{ -12613, 10, -4 },
{ -65013, 10, -4 },
{ -42613, 10, -4 },
{ -66913, 10, -4 },
{ -65013, 10, -4 },
{ -10713, 10, -4 },
{ -27987, 10, -4 },
{ -34889, 10, -4 },
{ -42613, 10, -4 },
{ -38444, 10, -4 },
{ -40713, 10, -4 },
{ -49182, 10, -4 },
{ -46913, 10, -4 },
{ -30713, 10, -4 },
{ -7613, 10, -4 },
{ -60713, 10, -4 },
{ -76913, 10, -4 },
{ -60713, 10, -4 },
{ 14287, 10, -4 },
{ 29751, 10, -4 },
{ -10013, 10, -4 },
{ -13444, 10, -4 },
{ -21913, 10, -4 },
{ -24182, 10, -4 },
{ 43834, 10, -4 },
{ 43726, 10, -4 },
{ 60034, 10, -4 },
{ 59925, 10, -4 },
{ 8227, 10, -3 },
{ 80034, 10, -4 },
{ 71556, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
16,
17,
18,
19,
20,
21,
22,
23,
24,
26,
28,
28,
29,
30,
31,
32,
33,
34,
35,
38,
38,
39,
40,
41,
42
},
aid2 {
31,
35,
25,
4,
5,
7,
8,
2,
9,
10,
6,
27,
29,
30,
32,
31,
33,
33,
34,
36,
36,
39,
40,
41,
42,
43,
43
}
}
}
}
}
},
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 { 1, 10, 3 }
},
{
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 7
},
{
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 '00000371F0783C000000000000000000000000000000000000003468
81020000000000814000001A00000800000C14B09803320E800006008802A05200000208002420
000888010688C81D373686351AA27963A5E0150FB907CAECBCCE21000108000840004200021000
108000000000000000'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 "5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R
)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropy
ran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-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 "2021.10.14"
},
value sval "5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6
R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]ox
ymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3
R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R
,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]o
xan-2-yl]oxychromen-4-one"
},
{
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 "5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R
)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy
methyl]oxan-2-yl]oxychromen-4-one"
},
{
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 "6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,
3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxid
anyl)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 "2021.10.14"
},
value sval "5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R
)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropy
ran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-
18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)
12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,
20-,21+,23+,24-,25+,26+,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 "DUXQKCCELUKXOE-CBBZIXHGSA-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 "622.18977037"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H34O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "622.6"
},
{
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)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5
=CC=C(C=C5)OC)O)OC)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]2[C@H]([C@@H](
[C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)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 { 223, 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 "622.18977037"
}
},
count {
heavy-atom 44,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}