PC-Compounds ::= {
{
id {
id cid 25245680
},
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
},
element {
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,
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,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40
},
aid2 {
15,
18,
20,
21,
18,
24,
16,
57,
20,
27,
17,
58,
19,
59,
22,
60,
23,
61,
25,
62,
30,
69,
31,
70,
33,
41,
75,
16,
20,
42,
17,
43,
21,
44,
19,
45,
22,
46,
47,
25,
48,
23,
49,
24,
50,
26,
51,
52,
53,
54,
55,
56,
28,
29,
31,
63,
30,
64,
32,
32,
33,
34,
35,
65,
66,
36,
67,
68,
37,
38,
39,
71,
40,
72,
41,
73,
41,
74
},
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,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 16,
bottom 20,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 17,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 21,
bottom 16,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 19,
bottom 3,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 18,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 5,
bottom 15,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 25,
bottom 17,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 19,
bottom 23,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 24,
bottom 22,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 26,
bottom 23,
below 51,
parity counterclockwise,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 6538, 10, -3 },
{ 5672, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 100021, 10, -4 },
{ 80622, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 92191, 10, -4 },
{ 85991, 10, -4 },
{ 79791, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 9136, 10, -3 },
{ 108681, 10, -4 },
{ 103312, 10, -4 },
{ 2, 10, 0 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 45981, 10, -4 },
{ 9136, 10, -3 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 108681, 10, -4 },
{ 111972, 10, -4 }
},
y {
{ -4405, 10, -3 },
{ -2405, 10, -3 },
{ -2905, 10, -3 },
{ -5405, 10, -3 },
{ -2405, 10, -3 },
{ -4405, 10, -3 },
{ -5405, 10, -3 },
{ -4405, 10, -3 },
{ -2405, 10, -3 },
{ -2905, 10, -3 },
{ 595, 10, -3 },
{ 595, 10, -3 },
{ 2095, 10, -3 },
{ 5095, 10, -3 },
{ -3905, 10, -3 },
{ -4405, 10, -3 },
{ -3905, 10, -3 },
{ -3905, 10, -3 },
{ -4405, 10, -3 },
{ -2905, 10, -3 },
{ -2905, 10, -3 },
{ -3905, 10, -3 },
{ -2905, 10, -3 },
{ -2405, 10, -3 },
{ -2405, 10, -3 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -905, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ 2095, 10, -3 },
{ 3095, 10, -3 },
{ 3595, 10, -3 },
{ 4595, 10, -3 },
{ 3095, 10, -3 },
{ 5095, 10, -3 },
{ 3595, 10, -3 },
{ 4595, 10, -3 },
{ -3595, 10, -3 },
{ -4715, 10, -3 },
{ -3595, 10, -3 },
{ -3595, 10, -3 },
{ -4715, 10, -3 },
{ -2285, 10, -3 },
{ -2285, 10, -3 },
{ -4525, 10, -3 },
{ -3215, 10, -3 },
{ -2095, 10, -3 },
{ -193, 10, -2 },
{ -193, 10, -2 },
{ -1405, 10, -3 },
{ -785, 10, -3 },
{ -1405, 10, -3 },
{ -5715, 10, -3 },
{ -5025, 10, -3 },
{ -5715, 10, -3 },
{ -4095, 10, -3 },
{ -1785, 10, -3 },
{ -2595, 10, -3 },
{ -1215, 10, -3 },
{ -1215, 10, -3 },
{ 15124, 10, -4 },
{ 22027, 10, -4 },
{ 36776, 10, -4 },
{ 29873, 10, -4 },
{ 285, 10, -3 },
{ 285, 10, -3 },
{ 4905, 10, -3 },
{ 2475, 10, -3 },
{ 5715, 10, -3 },
{ 3285, 10, -3 },
{ 5715, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
27,
27,
28,
29,
30,
31,
36,
36,
37,
38,
39,
40
},
aid2 {
1,
4,
6,
1,
7,
5,
25,
8,
9,
26,
28,
29,
31,
30,
32,
32,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 827, 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 14
},
{
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 9
},
{
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 '00000371F0783C000000000000000000000000000000000000003468
81000000000000014000001A00000800000C14B09803320E800006008802A05200000208002420
000888010608C81D373686351AA27960A5E0150FB907C8ECECCE20000008000800004000001000
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 "1-[4-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S
,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyr
an-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one"
},
{
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 "1-[4-[[(3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(
2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2,6-dihy
droxyphenyl]-3-(4-hydroxyphenyl)-1-propanone"
},
{
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 "1-[4-[(3S,4R,5R,6S)-4,5-dihydr
oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3
,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-h
ydroxyphenyl)propan-1-one"
},
{
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 "1-[4-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S
,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydrox
yphenyl]-3-(4-hydroxyphenyl)propan-1-one"
},
{
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 "1-[4-[(3S,4R,5R,6S)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-
6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,6-
bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one"
},
{
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 "1-[4-[(3S,4R,5R,6S)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,
5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl
]oxy-2,6-dihydroxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-
23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(
29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23
+,24+,25-,26-,27?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CWBZAESOUBENAP-UEOJRISESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -3, 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 "582.19485575"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H34O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "582.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C
(C=C4)O)O)CO)O)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 "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C
@@H](OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)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 { 236, 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 "582.19485575"
}
},
count {
heavy-atom 41,
atom-chiral 10,
atom-chiral-def 9,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}