PC-Compounds ::= {
{
id {
id cid 108065
},
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
},
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,
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
}
},
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,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
43,
43,
43
},
aid2 {
16,
23,
18,
21,
14,
52,
20,
57,
24,
60,
26,
61,
27,
62,
32,
65,
39,
66,
40,
67,
42,
43,
41,
68,
14,
15,
17,
44,
16,
45,
18,
24,
25,
46,
23,
27,
19,
22,
26,
21,
22,
47,
29,
48,
49,
50,
30,
28,
33,
34,
28,
31,
51,
35,
36,
32,
53,
32,
54,
37,
55,
38,
56,
40,
58,
39,
59,
41,
63,
41,
64,
42,
42,
69,
70,
71
},
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,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 17,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 16,
bottom 13,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 14,
bottom 25,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 21,
bottom 22,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 20,
bottom 29,
below 48,
parity any,
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
},
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 },
{ 139502, 10, -4 },
{ 122066, 10, -4 },
{ 139425, 10, -4 },
{ 2212, 10, -3 },
{ 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 },
{ 94632, 10, -4 },
{ 45237, 10, -4 },
{ 48245, 10, -4 },
{ 113464, 10, -4 },
{ 122182, 10, -4 },
{ 35389, 10, -4 },
{ 38397, 10, -4 },
{ 130823, 10, -4 },
{ 122105, 10, -4 },
{ 31969, 10, -4 },
{ 130784, 10, -4 },
{ 148105, 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 },
{ 47357, 10, -4 },
{ 5223, 10, -3 },
{ 113479, 10, -4 },
{ 108083, 10, -4 },
{ 122206, 10, -4 },
{ 57573, 10, -4 },
{ 72832, 10, -4 },
{ 104874, 10, -4 },
{ 31403, 10, -4 },
{ 36276, 10, -4 },
{ 98887, 10, -4 },
{ 139526, 10, -4 },
{ 127424, 10, -4 },
{ 2, 10, 0 },
{ 151184, 10, -4 },
{ 153486, 10, -4 },
{ 145025, 10, -4 }
},
y {
{ -21586, 10, -4 },
{ 6258, 10, -4 },
{ 3132, 10, -4 },
{ 26846, 10, -4 },
{ 13342, 10, -4 },
{ 36605, 10, -4 },
{ -197, 10, -3 },
{ -33887, 10, -4 },
{ 11263, 10, -4 },
{ -1867, 10, -3 },
{ -8737, 10, -4 },
{ -20872, 10, -4 },
{ -2793, 10, -4 },
{ -4529, 10, -4 },
{ 6605, 10, -4 },
{ -13926, 10, -4 },
{ -10453, 10, -4 },
{ 11605, 10, -4 },
{ 21605, 10, -4 },
{ 21813, 10, -4 },
{ 11396, 10, -4 },
{ 26951, 10, -4 },
{ -1985, 10, -3 },
{ 11605, 10, -4 },
{ -15662, 10, -4 },
{ 26605, 10, -4 },
{ -8486, 10, -4 },
{ 21605, 10, -4 },
{ 6363, 10, -4 },
{ -27931, 10, -4 },
{ -16414, 10, -4 },
{ -26202, 10, -4 },
{ -8002, 10, -4 },
{ -25059, 10, -4 },
{ -3637, 10, -4 },
{ 1133, 10, -3 },
{ -9738, 10, -4 },
{ -26796, 10, -4 },
{ 6296, 10, -4 },
{ -867, 10, -3 },
{ -19135, 10, -4 },
{ -3704, 10, -4 },
{ -377, 10, -3 },
{ 3719, 10, -4 },
{ -5606, 10, -4 },
{ -19752, 10, -4 },
{ 18723, 10, -4 },
{ 14486, 10, -4 },
{ 31742, 10, -4 },
{ 31649, 10, -4 },
{ 24705, 10, -4 },
{ 2055, 10, -4 },
{ -33732, 10, -4 },
{ -15313, 10, -4 },
{ -2176, 10, -4 },
{ -29809, 10, -4 },
{ 33046, 10, -4 },
{ -6716, 10, -4 },
{ 1753, 10, -3 },
{ 19168, 10, -4 },
{ 39705, 10, -4 },
{ -4023, 10, -4 },
{ -4989, 10, -4 },
{ -32622, 10, -4 },
{ -39705, 10, -4 },
{ 17463, 10, -4 },
{ -21791, 10, -4 },
{ -26698, 10, -4 },
{ -9152, 10, -4 },
{ -691, 10, -4 },
{ 1611, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
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,
33,
34,
35,
36,
37,
38,
39,
40
},
aid2 {
44,
3,
18,
24,
25,
23,
27,
19,
26,
4,
29,
30,
28,
33,
34,
28,
31,
35,
36,
32,
32,
37,
38,
40,
39,
41,
41,
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 { 92, 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 "2021.10.14"
},
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 9
},
{
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 4
},
{
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
C1820000000000915400001A00000800000D14A098023206800006008002204200000208002020
000888000688880D372286311A827823A5C0150BB807C0E0FC0EA0000308000840004000061000
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 "(3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-8-[(2R,3R,4R)-3,5,
7-trihydroxy-2-(4-hydroxyphenyl)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 "(3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7
-trihydroxy-2-(4-hydroxyphenyl)-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 "(3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H<
/I>-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 "(3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7
-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-ch
romene-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 "(3R)-8-[(2R,3R,4R)-2-(4-hydroxyphenyl)-3,5,7-tris(oxidanyl
)-3,4-dihydro-2H-chromen-4-yl]-2-[4-methoxy-3,5-bis(oxidanyl)phenyl]-3,4-dihyd
ro-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 "(3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-8-[(2R,3R,4R)-3,5,
7-trihydroxy-2-(4-hydroxyphenyl)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/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39
)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)4
0)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/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 "JPFCOVZKLAXXOE-XBNSMERZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "592.15807632"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H28O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "592.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=C
C(=C45)O)O)C6=CC=C(C=C6)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 "COC1=C(C=C(C=C1O)C2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@
H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)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 { 21, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "592.15807632"
}
},
count {
heavy-atom 43,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}