PC-Compounds ::= {
{
id {
id cid 124017
},
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,
18,
18,
19,
19,
19,
21,
21,
22,
23,
23,
24,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
36,
36,
37,
38,
38,
40,
41,
41
},
aid2 {
15,
22,
23,
24,
14,
51,
20,
56,
21,
57,
25,
58,
27,
62,
34,
64,
37,
65,
39,
66,
40,
67,
42,
68,
14,
16,
17,
43,
15,
44,
26,
45,
20,
25,
22,
27,
19,
20,
24,
21,
46,
47,
23,
48,
29,
30,
49,
28,
28,
32,
33,
31,
50,
34,
52,
35,
36,
34,
53,
37,
54,
38,
55,
40,
59,
41,
60,
39,
39,
61,
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,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 16,
bottom 17,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 15,
bottom 13,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 26,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 23,
bottom 19,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 21,
bottom 30,
below 49,
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 {
{ 55301, 10, -4 },
{ 55141, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 81821, 10, -4 },
{ 36793, 10, -4 },
{ 31363, 10, -4 },
{ 2, 10, 0 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 81326, 10, -4 },
{ 63967, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 73062, 10, -4 },
{ 63961, 10, -4 },
{ 73142, 10, -4 },
{ 46641, 10, -4 },
{ 64121, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 72622, 10, -4 },
{ 37702, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 64082, 10, -4 },
{ 28641, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 28641, 10, -4 },
{ 72723, 10, -4 },
{ 55403, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 72685, 10, -4 },
{ 55364, 10, -4 },
{ 64005, 10, -4 },
{ 62662, 10, -4 },
{ 69331, 10, -4 },
{ 63961, 10, -4 },
{ 75107, 10, -4 },
{ 79178, 10, -4 },
{ 73154, 10, -4 },
{ 58734, 10, -4 },
{ 41272, 10, -4 },
{ 77991, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 },
{ 67252, 10, -4 },
{ 81282, 10, -4 },
{ 77991, 10, -4 },
{ 87179, 10, -4 },
{ 34673, 10, -4 },
{ 78105, 10, -4 },
{ 50046, 10, -4 },
{ 95312, 10, -4 },
{ 25245, 10, -4 },
{ 49983, 10, -4 },
{ 20024, 10, -4 },
{ 86651, 10, -4 },
{ 103972, 10, -4 },
{ 81302, 10, -4 },
{ 58586, 10, -4 }
},
y {
{ -40336, 10, -4 },
{ 20079, 10, -4 },
{ -20336, 10, -4 },
{ -10336, 10, -4 },
{ 25115, 10, -4 },
{ -3599, 10, -4 },
{ -12255, 10, -4 },
{ -40577, 10, -4 },
{ -65336, 10, -4 },
{ -55336, 10, -4 },
{ 55423, 10, -4 },
{ 65357, 10, -4 },
{ -20336, 10, -4 },
{ -25336, 10, -4 },
{ -35336, 10, -4 },
{ -10336, 10, -4 },
{ -25336, 10, -4 },
{ 4664, 10, -4 },
{ 9733, 10, -4 },
{ -5336, 10, -4 },
{ 20149, 10, -4 },
{ -35336, 10, -4 },
{ 25357, 10, -4 },
{ 9664, 10, -4 },
{ -5336, 10, -4 },
{ -40336, 10, -4 },
{ -19989, 10, -4 },
{ 4664, 10, -4 },
{ -40682, 10, -4 },
{ 35357, 10, -4 },
{ -25128, 10, -4 },
{ -50336, 10, -4 },
{ -35336, 10, -4 },
{ -35544, 10, -4 },
{ 4039, 10, -3 },
{ 40323, 10, -4 },
{ -55336, 10, -4 },
{ -40336, 10, -4 },
{ -50336, 10, -4 },
{ 5039, 10, -3 },
{ 50323, 10, -4 },
{ 55357, 10, -4 },
{ -16086, 10, -4 },
{ -28436, 10, -4 },
{ -41536, 10, -4 },
{ 388, 10, -3 },
{ 10747, 10, -4 },
{ 26349, 10, -4 },
{ 28426, 10, -4 },
{ 7764, 10, -4 },
{ -23436, 10, -4 },
{ -46882, 10, -4 },
{ -22007, 10, -4 },
{ -53436, 10, -4 },
{ -29136, 10, -4 },
{ -7236, 10, -4 },
{ 21995, 10, -4 },
{ 2228, 10, -4 },
{ 37311, 10, -4 },
{ 37203, 10, -4 },
{ -37236, 10, -4 },
{ -13261, 10, -4 },
{ 53402, 10, -4 },
{ -46777, 10, -4 },
{ -68436, 10, -4 },
{ -52236, 10, -4 },
{ 61623, 10, -4 },
{ 68436, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
16,
17,
17,
18,
18,
21,
22,
23,
24,
25,
26,
26,
27,
29,
30,
30,
31,
32,
33,
35,
36,
37,
38,
40,
41
},
aid2 {
43,
3,
26,
20,
25,
22,
27,
20,
24,
5,
29,
30,
28,
28,
32,
33,
31,
34,
35,
36,
34,
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)-6-[(2R,3R,4S)-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)-6-[(2R,3R,4S)-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)-6-[(2R,3R,4S)-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)-6-[(2R,3R,4S)-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]-6-[(2R,3R,4S)-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)-6-[(2R,3R,4S)-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/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-
16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-
3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GMISZFQPFDAPGI-CVJZBMGUSA-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(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=
C(C=C5)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(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC
(=CC(=C34)O)O)C5=CC(=C(C=C5)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
}
}
}