PC-Compounds ::= {
{
id {
id cid 196402
},
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,
79,
80,
81
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48
},
aid2 {
19,
22,
20,
23,
21,
24,
34,
70,
35,
71,
36,
72,
49,
79,
50,
80,
51,
81,
14,
16,
20,
52,
13,
17,
19,
53,
15,
18,
21,
54,
16,
22,
18,
23,
17,
24,
25,
26,
27,
28,
55,
29,
56,
30,
57,
31,
32,
33,
34,
58,
36,
59,
35,
60,
37,
38,
39,
40,
41,
42,
34,
61,
35,
62,
36,
63,
43,
64,
44,
65,
45,
66,
46,
67,
47,
68,
48,
69,
49,
73,
49,
74,
50,
75,
50,
76,
51,
77,
51,
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,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 14,
top 16,
bottom 20,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 13,
top 17,
bottom 19,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 15,
top 21,
bottom 18,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 28,
bottom 11,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 29,
bottom 10,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 12,
bottom 30,
below 57,
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 62955, 10, -4 },
{ 104065, 10, -4 },
{ 5718, 10, -3 },
{ 93939, 10, -4 },
{ 97543, 10, -4 },
{ 32719, 10, -4 },
{ 2092, 10, -3 },
{ 130108, 10, -4 },
{ 73172, 10, -4 },
{ 8913, 10, -3 },
{ 65336, 10, -4 },
{ 69734, 10, -4 },
{ 74734, 10, -4 },
{ 87394, 10, -4 },
{ 62073, 10, -4 },
{ 8413, 10, -3 },
{ 60336, 10, -4 },
{ 79734, 10, -4 },
{ 58145, 10, -4 },
{ 98818, 10, -4 },
{ 67237, 10, -4 },
{ 72767, 10, -4 },
{ 97236, 10, -4 },
{ 54198, 10, -4 },
{ 92212, 10, -4 },
{ 50604, 10, -4 },
{ 81384, 10, -4 },
{ 48839, 10, -4 },
{ 106641, 10, -4 },
{ 68721, 10, -4 },
{ 80694, 10, -4 },
{ 99124, 10, -4 },
{ 44382, 10, -4 },
{ 90482, 10, -4 },
{ 91144, 10, -4 },
{ 42574, 10, -4 },
{ 47355, 10, -4 },
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{ 105158, 10, -4 },
{ 115947, 10, -4 },
{ 78027, 10, -4 },
{ 60898, 10, -4 },
{ 38048, 10, -4 },
{ 3171, 10, -3 },
{ 112979, 10, -4 },
{ 123769, 10, -4 },
{ 79511, 10, -4 },
{ 62382, 10, -4 },
{ 30226, 10, -4 },
{ 122285, 10, -4 },
{ 71688, 10, -4 },
{ 9234, 10, -3 },
{ 708, 10, -2 },
{ 72641, 10, -4 },
{ 56026, 10, -4 },
{ 104924, 10, -4 },
{ 6325, 10, -3 },
{ 98013, 10, -4 },
{ 49598, 10, -4 },
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{ 79594, 10, -4 },
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{ 39648, 10, -4 },
{ 52204, 10, -4 },
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{ 2686, 10, -3 },
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{ 129539, 10, -4 },
{ 85281, 10, -4 },
{ 57532, 10, -4 },
{ 2, 10, 0 },
{ 135878, 10, -4 },
{ 68322, 10, -4 }
},
y {
{ -39425, 10, -4 },
{ -9021, 10, -4 },
{ 11379, 10, -4 },
{ -49782, 10, -4 },
{ 2299, 10, -3 },
{ -10274, 10, -4 },
{ -45227, 10, -4 },
{ -42524, 10, -4 },
{ 50684, 10, -4 },
{ -14894, 10, -4 },
{ -23554, 10, -4 },
{ 1382, 10, -4 },
{ -26975, 10, -4 },
{ -5046, 10, -4 },
{ -5046, 10, -4 },
{ -23554, 10, -4 },
{ -14894, 10, -4 },
{ 1382, 10, -4 },
{ -30589, 10, -4 },
{ -17605, 10, -4 },
{ 11127, 10, -4 },
{ -37204, 10, -4 },
{ -1635, 10, -4 },
{ 1771, 10, -4 },
{ -30126, 10, -4 },
{ -18607, 10, -4 },
{ 11666, 10, -4 },
{ -34249, 10, -4 },
{ -23834, 10, -4 },
{ 21016, 10, -4 },
{ -4396, 10, -3 },
{ 8609, 10, -4 },
{ -1716, 10, -4 },
{ -40398, 10, -4 },
{ 15304, 10, -4 },
{ -11974, 10, -4 },
{ -44138, 10, -4 },
{ -28019, 10, -4 },
{ -33723, 10, -4 },
{ -20175, 10, -4 },
{ 24676, 10, -4 },
{ 27246, 10, -4 },
{ -47797, 10, -4 },
{ -31679, 10, -4 },
{ -39953, 10, -4 },
{ -26405, 10, -4 },
{ 34565, 10, -4 },
{ 37135, 10, -4 },
{ -41568, 10, -4 },
{ -36294, 10, -4 },
{ 40795, 10, -4 },
{ -22765, 10, -4 },
{ -17043, 10, -4 },
{ -6606, 10, -4 },
{ -36416, 10, -4 },
{ -16526, 10, -4 },
{ 15875, 10, -4 },
{ -27938, 10, -4 },
{ -24725, 10, -4 },
{ 15596, 10, -4 },
{ -50062, 10, -4 },
{ 10707, 10, -4 },
{ 2288, 10, -4 },
{ -48, 10, -1 },
{ -21888, 10, -4 },
{ -35992, 10, -4 },
{ -14044, 10, -4 },
{ 20813, 10, -4 },
{ 24977, 10, -4 },
{ -54546, 10, -4 },
{ 21936, 10, -4 },
{ -4457, 10, -4 },
{ -53928, 10, -4 },
{ -27816, 10, -4 },
{ -46085, 10, -4 },
{ -24136, 10, -4 },
{ 36834, 10, -4 },
{ 40998, 10, -4 },
{ -51359, 10, -4 },
{ -40255, 10, -4 },
{ 54546, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
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,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
aid2 {
52,
53,
54,
16,
22,
18,
23,
17,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
36,
35,
37,
38,
39,
40,
41,
42,
34,
35,
36,
43,
44,
45,
46,
47,
48,
49,
49,
50,
50,
51,
51
}
}
}
}
}
},
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 { 108, 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 9
},
{
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 6
},
{
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 '00000371E07C3C000000000000000000000000000001224480003060
C1830000000068015400001A00000800000D14A098023006800006008002204200000208002020
000888000608880C272286311A827820A5C01508B80780E0FC0EA0000108001800004000021000
300000000000000000'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,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12
,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,
7,9(27),13,15,17(26),21,23-nonaene-7,15,23-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,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12
,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,
7,9(27),13,15,17(26),21,23-nonaene-7,15,23-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,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,
5.110,13.021,25.09,27.017,26
]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-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,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12
,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,
7,9(27),13,15,17(26),21,23-nonaene-7,15,23-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,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12
,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,
7,9(27),13,15,17(26),21,23-nonaene-7,15,23-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,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12
,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,
7,9(27),13,15,17(26),21,23-nonaene-7,15,23-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/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)1
7-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-
26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-
,39+,40+,41+,42-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KUTVNHOAKHJJFL-ZSIJVUTGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 68, 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 "678.18898253"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C42H30O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "678.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8
C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)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=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6
=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2
)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 { 149, 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 "678.18898253"
}
},
count {
heavy-atom 51,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}