PC-Compounds ::= {
{
id {
id cid 442439
},
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
},
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,
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,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
33,
35,
35,
35,
37,
37,
38,
38,
39,
39,
40,
41,
41,
43,
43,
43
},
aid2 {
16,
19,
20,
22,
19,
25,
20,
28,
17,
59,
18,
60,
21,
61,
23,
62,
24,
63,
26,
64,
31,
33,
34,
72,
36,
40,
74,
42,
43,
17,
20,
44,
18,
45,
22,
46,
21,
47,
48,
23,
49,
26,
50,
24,
51,
25,
52,
27,
53,
54,
55,
56,
57,
58,
29,
30,
31,
65,
34,
66,
32,
34,
36,
35,
37,
67,
36,
68,
69,
38,
39,
40,
70,
41,
71,
42,
42,
73,
75,
76,
77
},
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,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 20,
bottom 17,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 18,
bottom 16,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 17,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 21,
bottom 3,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 4,
bottom 16,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 19,
bottom 23,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 18,
bottom 26,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 21,
bottom 24,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 25,
bottom 23,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 27,
bottom 24,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 11,
top 35,
bottom 37,
below 67,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 8623, 10, -3 },
{ 51208, 10, -4 },
{ 60308, 10, -4 },
{ 12091, 10, -3 },
{ 120987, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77671, 10, -4 },
{ 5967, 10, -3 },
{ 77551, 10, -4 },
{ 6891, 10, -3 },
{ 86269, 10, -4 },
{ 5979, 10, -3 },
{ 77628, 10, -4 },
{ 68948, 10, -4 },
{ 94948, 10, -4 },
{ 103589, 10, -4 },
{ 94987, 10, -4 },
{ 112269, 10, -4 },
{ 103666, 10, -4 },
{ 112307, 10, -4 },
{ 121025, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 9136, 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 },
{ 108681, 10, -4 },
{ 2, 10, 0 },
{ 83064, 10, -4 },
{ 54277, 10, -4 },
{ 91626, 10, -4 },
{ 81632, 10, -4 },
{ 73661, 10, -4 },
{ 103565, 10, -4 },
{ 8963, 10, -3 },
{ 45792, 10, -4 },
{ 10369, 10, -3 },
{ 126291, 10, -4 },
{ 127225, 10, -4 },
{ 121049, 10, -4 },
{ 114825, 10, -4 }
},
y {
{ -38696, 10, -4 },
{ -18696, 10, -4 },
{ -23696, 10, -4 },
{ -18696, 10, -4 },
{ -48696, 10, -4 },
{ -38696, 10, -4 },
{ -48696, 10, -4 },
{ -38696, 10, -4 },
{ -18696, 10, -4 },
{ -23696, 10, -4 },
{ 1193, 10, -3 },
{ 12096, 10, -4 },
{ 2703, 10, -3 },
{ 21796, 10, -4 },
{ 41796, 10, -4 },
{ -33696, 10, -4 },
{ -38696, 10, -4 },
{ -33696, 10, -4 },
{ -33696, 10, -4 },
{ -23696, 10, -4 },
{ -38696, 10, -4 },
{ -23696, 10, -4 },
{ -33696, 10, -4 },
{ -23696, 10, -4 },
{ -18696, 10, -4 },
{ -18696, 10, -4 },
{ -8696, 10, -4 },
{ -8696, 10, -4 },
{ -3453, 10, -4 },
{ -3453, 10, -4 },
{ 6963, 10, -4 },
{ 11996, 10, -4 },
{ 21929, 10, -4 },
{ 6963, 10, -4 },
{ 26963, 10, -4 },
{ 21996, 10, -4 },
{ 26896, 10, -4 },
{ 21863, 10, -4 },
{ 36896, 10, -4 },
{ 26829, 10, -4 },
{ 41862, 10, -4 },
{ 36829, 10, -4 },
{ 51796, 10, -4 },
{ -39896, 10, -4 },
{ -41796, 10, -4 },
{ -39896, 10, -4 },
{ -39896, 10, -4 },
{ -17496, 10, -4 },
{ -41796, 10, -4 },
{ -17496, 10, -4 },
{ -39896, 10, -4 },
{ -26796, 10, -4 },
{ -15596, 10, -4 },
{ -13946, 10, -4 },
{ -13946, 10, -4 },
{ -8696, 10, -4 },
{ -2496, 10, -4 },
{ -8696, 10, -4 },
{ -51796, 10, -4 },
{ -44896, 10, -4 },
{ -51796, 10, -4 },
{ -35596, 10, -4 },
{ -21796, 10, -4 },
{ -20596, 10, -4 },
{ -6511, 10, -4 },
{ -6511, 10, -4 },
{ 18809, 10, -4 },
{ 31697, 10, -4 },
{ 31728, 10, -4 },
{ 15663, 10, -4 },
{ 40017, 10, -4 },
{ 9079, 10, -4 },
{ 48062, 10, -4 },
{ 24875, 10, -4 },
{ 51772, 10, -4 },
{ 57996, 10, -4 },
{ 51819, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
28,
28,
29,
30,
31,
32,
33,
37,
37,
38,
39,
40,
41
},
aid2 {
1,
5,
6,
1,
4,
7,
26,
8,
9,
27,
29,
30,
31,
34,
32,
34,
37,
38,
39,
40,
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 { 94, 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 8
},
{
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 7
},
{
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
91020000000000914000001A00000800000C14B09803320E800006008802A05200000208002420
000888010688C81D373686351AA27963A5E0150FB907C8ECFCCE20000108000840004000021000
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 "(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3
-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahyd
ropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-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 "(2S)-7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-
3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-h
ydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one"
},
{
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 "(2S)-7-[(2S,3R,4S,5S,6<
I>R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydrox
y-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-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 "(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3
-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydro
xy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-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 "(2S)-7-[(2S,3R,4S,5S,6R)-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-(4-methoxy-3-oxidanyl-phenyl)-5-oxidanyl-2,3-dihydrochromen-4-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 "(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3
R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran
-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-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/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-
24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-
16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+
,23+,24-,25+,26+,27-,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ARGKVCXINMKCAZ-UZRWAPQLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -5, 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 "610.18977037"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H34O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "610.6"
},
{
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(=C4C(=O)CC(OC4=C3)C5=CC(=
C(C=C5)OC)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](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)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 { 234, 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 "610.18977037"
}
},
count {
heavy-atom 43,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 27
}
}
}