PC-Compounds ::= {
{
id {
id cid 122738
},
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
},
element {
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,
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,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
35,
35,
36,
36,
37,
38,
38,
40,
41,
41
},
aid2 {
16,
23,
18,
21,
14,
51,
20,
56,
24,
59,
26,
60,
27,
61,
33,
64,
37,
65,
39,
66,
40,
67,
42,
68,
14,
15,
17,
43,
16,
44,
18,
24,
25,
45,
23,
27,
19,
22,
26,
21,
22,
46,
29,
47,
48,
49,
30,
28,
32,
34,
28,
31,
50,
35,
36,
33,
52,
33,
53,
37,
54,
38,
55,
40,
57,
41,
58,
39,
39,
62,
42,
42,
63
},
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,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 17,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 16,
bottom 13,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 14,
bottom 25,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 21,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 20,
bottom 29,
below 47,
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
},
conformers {
{
x {
{ 67942, 10, -4 },
{ 95801, 10, -4 },
{ 58505, 10, -4 },
{ 113503, 10, -4 },
{ 59693, 10, -4 },
{ 78201, 10, -4 },
{ 99024, 10, -4 },
{ 10103, 10, -3 },
{ 34977, 10, -4 },
{ 2212, 10, -3 },
{ 122066, 10, -4 },
{ 139425, 10, -4 },
{ 74782, 10, -4 },
{ 64933, 10, -4 },
{ 78201, 10, -4 },
{ 61513, 10, -4 },
{ 81209, 10, -4 },
{ 86862, 10, -4 },
{ 86862, 10, -4 },
{ 104862, 10, -4 },
{ 104862, 10, -4 },
{ 95801, 10, -4 },
{ 77789, 10, -4 },
{ 69541, 10, -4 },
{ 51665, 10, -4 },
{ 78201, 10, -4 },
{ 91438, 10, -4 },
{ 69541, 10, -4 },
{ 113503, 10, -4 },
{ 8436, 10, -3 },
{ 98195, 10, -4 },
{ 48245, 10, -4 },
{ 94632, 10, -4 },
{ 45237, 10, -4 },
{ 113464, 10, -4 },
{ 122182, 10, -4 },
{ 38397, 10, -4 },
{ 35389, 10, -4 },
{ 31969, 10, -4 },
{ 122105, 10, -4 },
{ 130823, 10, -4 },
{ 130784, 10, -4 },
{ 69318, 10, -4 },
{ 58827, 10, -4 },
{ 59393, 10, -4 },
{ 110237, 10, -4 },
{ 110237, 10, -4 },
{ 99737, 10, -4 },
{ 91755, 10, -4 },
{ 64172, 10, -4 },
{ 52399, 10, -4 },
{ 82173, 10, -4 },
{ 104296, 10, -4 },
{ 5223, 10, -3 },
{ 47357, 10, -4 },
{ 113479, 10, -4 },
{ 108083, 10, -4 },
{ 122206, 10, -4 },
{ 57573, 10, -4 },
{ 72832, 10, -4 },
{ 104874, 10, -4 },
{ 31403, 10, -4 },
{ 136204, 10, -4 },
{ 98887, 10, -4 },
{ 38962, 10, -4 },
{ 2, 10, 0 },
{ 127424, 10, -4 },
{ 144807, 10, -4 }
},
y {
{ -20968, 10, -4 },
{ 6877, 10, -4 },
{ 3751, 10, -4 },
{ 27465, 10, -4 },
{ 13961, 10, -4 },
{ 37224, 10, -4 },
{ -1351, 10, -4 },
{ -33268, 10, -4 },
{ -35574, 10, -4 },
{ -20253, 10, -4 },
{ -18051, 10, -4 },
{ -8118, 10, -4 },
{ -2174, 10, -4 },
{ -391, 10, -3 },
{ 7224, 10, -4 },
{ -13307, 10, -4 },
{ -9834, 10, -4 },
{ 12224, 10, -4 },
{ 22224, 10, -4 },
{ 22432, 10, -4 },
{ 12015, 10, -4 },
{ 2757, 10, -3 },
{ -19231, 10, -4 },
{ 12224, 10, -4 },
{ -15044, 10, -4 },
{ 27224, 10, -4 },
{ -7867, 10, -4 },
{ 22224, 10, -4 },
{ 6982, 10, -4 },
{ -27312, 10, -4 },
{ -15795, 10, -4 },
{ -24441, 10, -4 },
{ -25583, 10, -4 },
{ -7383, 10, -4 },
{ -3018, 10, -4 },
{ 11949, 10, -4 },
{ -26177, 10, -4 },
{ -9119, 10, -4 },
{ -18516, 10, -4 },
{ -8051, 10, -4 },
{ 6915, 10, -4 },
{ -3085, 10, -4 },
{ 4337, 10, -4 },
{ -4987, 10, -4 },
{ -19133, 10, -4 },
{ 19342, 10, -4 },
{ 15105, 10, -4 },
{ 3236, 10, -3 },
{ 32268, 10, -4 },
{ 25324, 10, -4 },
{ 2674, 10, -4 },
{ -33114, 10, -4 },
{ -14694, 10, -4 },
{ -2919, 10, -3 },
{ -1557, 10, -4 },
{ 33665, 10, -4 },
{ -6097, 10, -4 },
{ 18148, 10, -4 },
{ 19787, 10, -4 },
{ 40324, 10, -4 },
{ -3404, 10, -4 },
{ -437, 10, -3 },
{ 9995, 10, -4 },
{ -39086, 10, -4 },
{ -40324, 10, -4 },
{ -26079, 10, -4 },
{ -21172, 10, -4 },
{ -5039, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
15,
16,
17,
17,
18,
19,
20,
21,
23,
24,
25,
25,
26,
27,
29,
29,
30,
31,
32,
34,
35,
36,
37,
38,
40,
41
},
aid2 {
43,
3,
18,
24,
25,
23,
27,
19,
26,
4,
29,
30,
28,
32,
34,
28,
31,
35,
36,
33,
33,
37,
38,
40,
41,
39,
39,
42,
42
}
}
}
}
}
},
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 { 925, 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 12
},
{
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 10
},
{
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 3
},
{
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 '00000371E0783C000000000000000000000000000000000000003468
C1820000000000915400001A00000800000D14A098023006800006008002204200000208002020
000888000688880D372286311A827821A5C0150BB807C0E0FC0EA0000308000840004000061000
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 "(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihyd
roxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-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,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihyd
roxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-
1-benzopyran-3,5,7-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,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2<
I>H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-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,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihyd
roxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chrom
ene-3,5,7-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,3R)-2-[3,4-bis(oxidanyl)phenyl]-8-[(2R,3R,4R)-2-[3,4-b
is(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihy
dro-2H-chromene-3,5,7-triol"
},
{
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)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihyd
roxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chroman-3,5,7-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-
16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-
3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XFZJEEAOWLFHDH-NFJBMHMQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "578.14242626"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H26O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "578.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=
C5)O)O)O)O)O)C6=CC(=C(C=C6)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[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC
(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)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 { 221, 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 "578.14242626"
}
},
count {
heavy-atom 42,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}