PC-Compounds ::= {
{
id {
id cid 442431
},
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
},
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
}
},
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,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40
},
aid2 {
15,
23,
20,
24,
20,
25,
16,
57,
23,
27,
17,
58,
18,
59,
19,
60,
21,
61,
22,
62,
29,
32,
34,
70,
35,
41,
73,
16,
24,
42,
17,
43,
18,
44,
23,
45,
20,
21,
46,
47,
22,
48,
25,
49,
50,
51,
52,
26,
53,
54,
55,
56,
28,
30,
29,
63,
31,
34,
64,
34,
35,
33,
36,
65,
35,
66,
67,
37,
38,
39,
68,
40,
69,
41,
71,
41,
72
},
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,
double,
double,
single,
single,
single,
single,
double,
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 24,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 17,
bottom 15,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 16,
bottom 18,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 23,
bottom 17,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 8,
top 20,
bottom 21,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 19,
bottom 3,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 19,
bottom 22,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 25,
bottom 21,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 5,
bottom 18,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 26,
bottom 22,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 11,
top 33,
bottom 36,
below 65,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 59589, 10, -4 },
{ 41934, 10, -4 },
{ 3355, 10, -3 },
{ 51102, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 6863, 10, -3 },
{ 5955, 10, -3 },
{ 5963, 10, -3 },
{ 50871, 10, -4 },
{ 50948, 10, -4 },
{ 42268, 10, -4 },
{ 5067, 10, -3 },
{ 4223, 10, -3 },
{ 50986, 10, -4 },
{ 42345, 10, -4 },
{ 59666, 10, -4 },
{ 42384, 10, -4 },
{ 59704, 10, -4 },
{ 51063, 10, -4 },
{ 63301, 10, -4 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 71962, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 3403, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 94651, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 73976, 10, -4 },
{ 59582, 10, -4 },
{ 56329, 10, -4 },
{ 4017, 10, -3 },
{ 36158, 10, -4 },
{ 36964, 10, -4 },
{ 65023, 10, -4 },
{ 41838, 10, -4 },
{ 37026, 10, -4 },
{ 65085, 10, -4 },
{ 45744, 10, -4 }
},
y {
{ -17787, 10, -4 },
{ -42787, 10, -4 },
{ -42787, 10, -4 },
{ -42787, 10, -4 },
{ -2787, 10, -4 },
{ -32787, 10, -4 },
{ -12787, 10, -4 },
{ -62787, 10, -4 },
{ -72787, 10, -4 },
{ -62787, 10, -4 },
{ 27733, 10, -4 },
{ -2514, 10, -4 },
{ 12833, 10, -4 },
{ 72766, 10, -4 },
{ -27787, 10, -4 },
{ -32787, 10, -4 },
{ -27787, 10, -4 },
{ -17787, 10, -4 },
{ -57787, 10, -4 },
{ -47787, 10, -4 },
{ -62787, 10, -4 },
{ -57787, 10, -4 },
{ -12787, 10, -4 },
{ -32787, 10, -4 },
{ -47787, 10, -4 },
{ -42787, 10, -4 },
{ 2213, 10, -4 },
{ 1263, 10, -3 },
{ 17733, 10, -4 },
{ -296, 10, -3 },
{ 12766, 10, -4 },
{ 32766, 10, -4 },
{ 278, 10, -2 },
{ 2352, 10, -4 },
{ 178, 10, -2 },
{ 42766, 10, -4 },
{ 478, 10, -2 },
{ 47733, 10, -4 },
{ 578, 10, -2 },
{ 57733, 10, -4 },
{ 62766, 10, -4 },
{ -24687, 10, -4 },
{ -35887, 10, -4 },
{ -24687, 10, -4 },
{ -11587, 10, -4 },
{ -63987, 10, -4 },
{ -41587, 10, -4 },
{ -65887, 10, -4 },
{ -63987, 10, -4 },
{ -9687, 10, -4 },
{ -26961, 10, -4 },
{ -33863, 10, -4 },
{ -41587, 10, -4 },
{ -37417, 10, -4 },
{ -39687, 10, -4 },
{ -48156, 10, -4 },
{ -45887, 10, -4 },
{ -29687, 10, -4 },
{ -6587, 10, -4 },
{ -59687, 10, -4 },
{ -75887, 10, -4 },
{ -59687, 10, -4 },
{ 15771, 10, -4 },
{ -916, 10, -3 },
{ 35846, 10, -4 },
{ 33634, 10, -4 },
{ 26747, 10, -4 },
{ 4472, 10, -3 },
{ 44612, 10, -4 },
{ -8713, 10, -4 },
{ 6092, 10, -3 },
{ 60812, 10, -4 },
{ 75887, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
18,
19,
20,
21,
22,
23,
25,
27,
27,
28,
29,
30,
31,
32,
36,
36,
37,
38,
39,
40
},
aid2 {
24,
4,
6,
7,
8,
2,
9,
10,
5,
26,
28,
30,
29,
31,
34,
34,
36,
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 { 884, 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 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 6
},
{
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
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 "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4
,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2
-yl]oxymethyl]tetrahydropyran-2-yl]oxy-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)-5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,
4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymeth
yl]-2-oxanyl]oxy]-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)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3<
I>R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl
]oxan-2-yl]oxy-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)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4
,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethy
l]oxan-2-yl]oxy-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)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R
,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)
oxan-2-yl]oxy-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)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4
,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2
-yl]oxymethyl]tetrahydropyran-2-yl]oxy-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/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-1
8-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-
12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,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 "HXTFHSYLYXVTHC-AJHDJQPGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -11, 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 "580.17920569"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H32O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "580.5"
},
{
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)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=C
C=C(C=C5)O)O)O)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)OC[C@@H]2[C@H]([C@@H](
[C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)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 { 225, 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 "580.17920569"
}
},
count {
heavy-atom 41,
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 -1
}
}
}