PC-Compounds ::= {
{
id {
id cid 132944
},
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,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96
},
element {
o,
o,
o,
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,
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,
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,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
20,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
32,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
41,
41,
42,
42,
43,
43,
45,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
53,
53,
54,
54,
56,
56,
57,
57,
58,
58,
59,
59
},
aid2 {
18,
25,
18,
28,
21,
26,
17,
67,
23,
71,
32,
39,
30,
78,
33,
83,
36,
84,
40,
87,
44,
88,
45,
89,
52,
94,
55,
95,
60,
96,
17,
19,
24,
61,
18,
62,
29,
21,
25,
22,
23,
27,
63,
22,
30,
26,
64,
28,
33,
31,
34,
65,
32,
36,
37,
41,
42,
31,
66,
35,
43,
47,
48,
38,
45,
46,
44,
68,
40,
69,
70,
40,
51,
72,
73,
49,
74,
50,
75,
44,
76,
46,
77,
53,
79,
54,
80,
52,
81,
52,
82,
56,
57,
55,
85,
55,
86,
58,
90,
59,
91,
60,
92,
60,
93
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 24,
bottom 19,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 16,
bottom 18,
below 62,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 2,
bottom 17,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 22,
top 23,
bottom 27,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 26,
bottom 20,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 23,
bottom 34,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 6,
top 40,
bottom 51,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 10,
top 38,
bottom 39,
below 73,
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,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96
},
conformers {
{
x {
{ 86932, 10, -4 },
{ 52284, 10, -4 },
{ 72832, 10, -4 },
{ 78966, 10, -4 },
{ 83796, 10, -4 },
{ 9317, 10, -3 },
{ 10962, 10, -3 },
{ 62844, 10, -4 },
{ 115252, 10, -4 },
{ 104011, 10, -4 },
{ 27861, 10, -4 },
{ 128151, 10, -4 },
{ 56247, 10, -4 },
{ 40004, 10, -4 },
{ 60695, 10, -4 },
{ 69188, 10, -4 },
{ 73966, 10, -4 },
{ 666, 10, -2 },
{ 81398, 10, -4 },
{ 92132, 10, -4 },
{ 81965, 10, -4 },
{ 91291, 10, -4 },
{ 83137, 10, -4 },
{ 56471, 10, -4 },
{ 89689, 10, -4 },
{ 73422, 10, -4 },
{ 101136, 10, -4 },
{ 487, 10, -2 },
{ 64012, 10, -4 },
{ 99927, 10, -4 },
{ 9912, 10, -3 },
{ 101872, 10, -4 },
{ 55001, 10, -4 },
{ 65067, 10, -4 },
{ 110877, 10, -4 },
{ 109405, 10, -4 },
{ 38919, 10, -4 },
{ 111804, 10, -4 },
{ 93857, 10, -4 },
{ 103236, 10, -4 },
{ 71083, 10, -4 },
{ 54352, 10, -4 },
{ 45305, 10, -4 },
{ 3721, 10, -3 },
{ 119146, 10, -4 },
{ 11841, 10, -3 },
{ 5613, 10, -3 },
{ 65649, 10, -4 },
{ 68495, 10, -4 },
{ 51764, 10, -4 },
{ 85566, 10, -4 },
{ 58835, 10, -4 },
{ 47776, 10, -4 },
{ 57295, 10, -4 },
{ 48358, 10, -4 },
{ 76578, 10, -4 },
{ 86264, 10, -4 },
{ 68288, 10, -4 },
{ 77973, 10, -4 },
{ 68985, 10, -4 },
{ 71388, 10, -4 },
{ 68792, 10, -4 },
{ 92741, 10, -4 },
{ 88704, 10, -4 },
{ 73794, 10, -4 },
{ 10422, 10, -3 },
{ 85166, 10, -4 },
{ 34146, 10, -4 },
{ 117794, 10, -4 },
{ 114405, 10, -4 },
{ 78642, 10, -4 },
{ 94301, 10, -4 },
{ 98116, 10, -4 },
{ 77072, 10, -4 },
{ 49968, 10, -4 },
{ 44359, 10, -4 },
{ 123536, 10, -4 },
{ 111306, 10, -4 },
{ 5577, 10, -3 },
{ 7119, 10, -3 },
{ 72879, 10, -4 },
{ 45775, 10, -4 },
{ 61945, 10, -4 },
{ 12142, 10, -3 },
{ 42235, 10, -4 },
{ 57656, 10, -4 },
{ 109604, 10, -4 },
{ 23057, 10, -4 },
{ 133277, 10, -4 },
{ 76146, 10, -4 },
{ 91836, 10, -4 },
{ 62715, 10, -4 },
{ 78406, 10, -4 },
{ 50258, 10, -4 },
{ 34463, 10, -4 },
{ 61128, 10, -4 }
},
y {
{ 2835, 10, -3 },
{ 29485, 10, -4 },
{ -3113, 10, -4 },
{ 49948, 10, -4 },
{ -28756, 10, -4 },
{ -32757, 10, -4 },
{ 6388, 10, -4 },
{ -2659, 10, -4 },
{ -3323, 10, -4 },
{ -57651, 10, -4 },
{ 2744, 10, -4 },
{ -30107, 10, -4 },
{ 70099, 10, -4 },
{ -35929, 10, -4 },
{ -65518, 10, -4 },
{ 21802, 10, -4 },
{ 41288, 10, -4 },
{ 31462, 10, -4 },
{ 13146, 10, -4 },
{ -12711, 10, -4 },
{ 2745, 10, -4 },
{ -1893, 10, -4 },
{ -18778, 10, -4 },
{ 13856, 10, -4 },
{ 18738, 10, -4 },
{ -13947, 10, -4 },
{ -1706, 10, -3 },
{ 20149, 10, -4 },
{ 41121, 10, -4 },
{ 3931, 10, -4 },
{ 14316, 10, -4 },
{ -27033, 10, -4 },
{ 3544, 10, -4 },
{ -19442, 10, -4 },
{ -31382, 10, -4 },
{ -11436, 10, -4 },
{ 16567, 10, -4 },
{ -41757, 10, -4 },
{ -43151, 10, -4 },
{ -47681, 10, -4 },
{ 48192, 10, -4 },
{ 43709, 10, -4 },
{ -264, 10, -4 },
{ 6292, 10, -4 },
{ -25758, 10, -4 },
{ -15785, 10, -4 },
{ -14955, 10, -4 },
{ -29425, 10, -4 },
{ 57851, 10, -4 },
{ 53368, 10, -4 },
{ -48743, 10, -4 },
{ 60439, 10, -4 },
{ -20451, 10, -4 },
{ -34921, 10, -4 },
{ -30434, 10, -4 },
{ -44359, 10, -4 },
{ -58718, 10, -4 },
{ -49951, 10, -4 },
{ -6431, 10, -3 },
{ -59927, 10, -4 },
{ 13592, 10, -4 },
{ 44703, 10, -4 },
{ -21189, 10, -4 },
{ -21507, 10, -4 },
{ -20135, 10, -4 },
{ 17843, 10, -4 },
{ 49948, 10, -4 },
{ 20524, 10, -4 },
{ -40156, 10, -4 },
{ -47384, 10, -4 },
{ -32203, 10, -4 },
{ -49335, 10, -4 },
{ -51178, 10, -4 },
{ 46587, 10, -4 },
{ 39325, 10, -4 },
{ -6391, 10, -4 },
{ -12298, 10, -4 },
{ 12355, 10, -4 },
{ -8765, 10, -4 },
{ -32207, 10, -4 },
{ 62235, 10, -4 },
{ 54973, 10, -4 },
{ -8793, 10, -4 },
{ -3947, 10, -4 },
{ -17668, 10, -4 },
{ -4111, 10, -3 },
{ -60326, 10, -4 },
{ 6664, 10, -4 },
{ -2662, 10, -3 },
{ -38174, 10, -4 },
{ -61436, 10, -4 },
{ -47233, 10, -4 },
{ -70495, 10, -4 },
{ 71703, 10, -4 },
{ -33147, 10, -4 },
{ -71703, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
19,
20,
21,
22,
23,
24,
24,
25,
26,
27,
27,
28,
29,
29,
30,
32,
33,
34,
34,
35,
36,
37,
39,
40,
41,
42,
43,
45,
47,
48,
49,
50,
51,
51,
53,
54,
56,
57,
58,
59
},
aid2 {
61,
4,
29,
21,
25,
63,
22,
30,
5,
28,
33,
31,
34,
32,
36,
37,
41,
42,
31,
35,
43,
47,
48,
45,
46,
44,
51,
10,
49,
50,
44,
46,
53,
54,
52,
52,
56,
57,
55,
55,
58,
59,
60,
60
}
}
}
}
}
},
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 { 148, 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 15
},
{
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 11
},
{
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 '00000371F07C3C000000000000000000000000000000000000003468
D1A30000120000915400001A00000800000D14A09802300E800006008002204200000208002020
000888000608881D372286311AA27820A5C0150FB807C0E0FC0EA0000208000800004000041000
100000000000000000'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 "(1S,5R,6R,7S,13R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5
,7-trihydroxy-2-(4-hydroxyphenyl)chroman-8-yl]-4,12,14-trioxapentacyclo[11.7.1
.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol"
},
{
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 "(1S,5R,6R,7S,13R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5
,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-tr
ioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),9,15,17,19-hexaen
e-6,9,17,19,21-pentol"
},
{
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 "(1S,5R,6R,7S,13R)-5,13-
bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphe
nyl)-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-h
exaene-6,9,17,19,21-pentol"
},
{
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 "(1S,5R,6R,7S,13R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5
,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxap
entacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,
17,19,21-pentol"
},
{
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 "(1S,5R,6R,7S,13R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-2-(
4-hydroxyphenyl)-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-8-yl]-4,12,14-tri
oxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-
6,9,17,19,21-pentol"
},
{
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 "(1S,5R,6R,7S,13R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5
,7-trihydroxy-2-(4-hydroxyphenyl)chroman-8-yl]-4,12,14-trioxapentacyclo[11.7.1
.02,11.03,8.015,20]heneicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C45H36O15/c46-21-7-1-18(2-8-21)40-30(54)15-25-26(
50)16-28(52)34(42(25)57-40)37-35-29(53)17-32-36(43(35)58-41(39(37)55)19-3-9-22
(47)10-4-19)38-33-27(51)13-24(49)14-31(33)59-45(60-32,44(38)56)20-5-11-23(48)1
2-6-20/h1-14,16-17,30,37-41,44,46-56H,15H2/t30-,37-,38-,39+,40+,41+,44?,45+/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PMDYNLFGCCRGRX-NSJNBNEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "816.20542044"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C45H36O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "816.8"
},
{
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=C3C(=CC5=C4C6C(C(O5)(OC7=CC
(=CC(=C67)O)O)C8=CC=C(C=C8)O)O)O)C9=CC=C(C=C9)O)O)O)O)C1=CC=C(C=C1)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=C3C(=
CC5=C4[C@H]6C([C@@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC=C(C=C8)O)O)O)C9=CC=C(C=C9)O)
O)O)O)C1=CC=C(C=C1)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 { 259, 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 "816.20542044"
}
},
count {
heavy-atom 60,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}