PC-Compounds ::= {
{
id {
id cid 5318096
},
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
},
element {
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,
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,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
24,
25,
26,
26,
27,
27,
28,
30,
30,
31,
31,
32,
32,
33,
33
},
aid2 {
14,
46,
22,
50,
24,
53,
25,
54,
29,
55,
34,
56,
8,
9,
13,
35,
10,
12,
36,
11,
14,
11,
16,
15,
17,
18,
19,
20,
21,
22,
37,
23,
38,
25,
39,
24,
40,
26,
41,
27,
42,
22,
43,
30,
31,
28,
28,
29,
44,
29,
45,
47,
32,
48,
33,
49,
34,
51,
34,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 13,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 12,
below 36,
parity clockwise,
type tetrahedral
},
planar {
left 10,
ltop 8,
lbottom 11,
right 16,
rtop 23,
rbottom 38,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 88915, 10, -4 },
{ 100763, 10, -4 },
{ 73239, 10, -4 },
{ 97878, 10, -4 },
{ 60812, 10, -4 },
{ 66648, 10, -4 },
{ 5135, 10, -3 },
{ 60812, 10, -4 },
{ 5135, 10, -3 },
{ 76045, 10, -4 },
{ 63919, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 63919, 10, -4 },
{ 83706, 10, -4 },
{ 77782, 10, -4 },
{ 5724, 10, -3 },
{ 73704, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 72409, 10, -4 },
{ 87179, 10, -4 },
{ 93103, 10, -4 },
{ 60347, 10, -4 },
{ 76811, 10, -4 },
{ 94839, 10, -4 },
{ 70132, 10, -4 },
{ 8123, 10, -3 },
{ 72077, 10, -4 },
{ 8972, 10, -3 },
{ 80566, 10, -4 },
{ 89388, 10, -4 },
{ 66937, 10, -4 },
{ 70382, 10, -4 },
{ 4269, 10, -3 },
{ 59778, 10, -4 },
{ 82629, 10, -4 },
{ 73032, 10, -4 },
{ 51174, 10, -4 },
{ 77845, 10, -4 },
{ 2866, 10, -3 },
{ 56207, 10, -4 },
{ 82877, 10, -4 },
{ 3732, 10, -3 },
{ 100665, 10, -4 },
{ 81436, 10, -4 },
{ 66608, 10, -4 },
{ 2, 10, 0 },
{ 95189, 10, -4 },
{ 80361, 10, -4 },
{ 94741, 10, -4 },
{ 106589, 10, -4 },
{ 69098, 10, -4 },
{ 97672, 10, -4 }
},
y {
{ 17102, 10, -4 },
{ -12898, 10, -4 },
{ 23639, 10, -4 },
{ -8913, 10, -4 },
{ 4317, 10, -3 },
{ -41588, 10, -4 },
{ 515, 10, -3 },
{ -2898, 10, -4 },
{ 2102, 10, -4 },
{ -10945, 10, -4 },
{ -7898, 10, -4 },
{ 522, 10, -4 },
{ 14655, 10, -4 },
{ 7102, 10, -4 },
{ -12898, 10, -4 },
{ -2045, 10, -3 },
{ -5906, 10, -4 },
{ 1037, 10, -3 },
{ 22098, 10, -4 },
{ 16717, 10, -4 },
{ 2102, 10, -4 },
{ -7898, 10, -4 },
{ -25735, 10, -4 },
{ 13791, 10, -4 },
{ -2485, 10, -4 },
{ 31603, 10, -4 },
{ 26222, 10, -4 },
{ 7363, 10, -4 },
{ 33665, 10, -4 },
{ -21025, 10, -4 },
{ -35729, 10, -4 },
{ -26309, 10, -4 },
{ -41014, 10, -4 },
{ -36304, 10, -4 },
{ 6111, 10, -4 },
{ -7848, 10, -4 },
{ -19098, 10, -4 },
{ -25065, 10, -4 },
{ -12011, 10, -4 },
{ 14356, 10, -4 },
{ 20819, 10, -4 },
{ 12102, 10, -4 },
{ 5202, 10, -4 },
{ 36218, 10, -4 },
{ 27501, 10, -4 },
{ 20202, 10, -4 },
{ 9483, 10, -4 },
{ -14828, 10, -4 },
{ -3865, 10, -3 },
{ -9798, 10, -4 },
{ -23389, 10, -4 },
{ -4721, 10, -3 },
{ 25759, 10, -4 },
{ -6793, 10, -4 },
{ 47785, 10, -4 },
{ -47785, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
9,
11,
12,
12,
13,
13,
14,
15,
17,
18,
19,
20,
21,
23,
23,
24,
25,
26,
27,
30,
31,
32,
33
},
aid2 {
13,
12,
11,
14,
15,
17,
18,
19,
20,
21,
22,
25,
24,
26,
27,
22,
30,
31,
28,
28,
29,
29,
32,
33,
34,
34
}
}
}
}
}
},
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 { 7, 10, 2 }
},
{
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 6
},
{
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 6
},
{
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 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 "2021.05.07"
},
value binary '00000371E07838000000000000000000000000000001800000003060
C1800000000060015400001A00000800000D048098003006800002008002204200000200002020
0008880006088808272282111280700025C01508980780E0F40EA0000108001800004000021000
300001000008000000'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 "(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[
(4-hydroxyphenyl)methylene]indane-4,6-diol"
},
{
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 "(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[
(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol"
},
{
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 "(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-3-
(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol"
},
{
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 "(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[
(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol"
},
{
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 "(1E,2R,3R)-2-[3,5-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)
-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol"
},
{
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 "(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-(4-hydroxybenzylidene
)-3-(4-hydroxyphenyl)indane-4,6-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14
-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-
27,29-34H/b23-9-/t26-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BIQMSWPBPAKGSE-PBSLAQMISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "454.14163842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H22O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1C=C2C(C(C3=C2C=C(C=C3O)O)C4=CC=C(C=C4)O)C5=CC(
=CC(=C5)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 "C1=CC(=CC=C1/C=C/2\[C@H]([C@@H](C3=C2C=C(C=C3O)O)C4=CC=C(C
=C4)O)C5=CC(=CC(=C5)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 { 121, 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 "454.14163842"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}