PC-Compounds ::= {
{
id {
id cid 5486172
},
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
},
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,
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,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29
},
aid2 {
12,
14,
10,
38,
11,
39,
13,
40,
16,
43,
17,
24,
18,
45,
22,
30,
50,
11,
12,
31,
13,
32,
15,
33,
14,
34,
16,
35,
17,
18,
36,
37,
19,
20,
21,
22,
21,
41,
42,
23,
24,
25,
44,
26,
27,
28,
46,
29,
47,
30,
48,
30,
49
},
order {
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 12,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 13,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 15,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 11,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 16,
below 35,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 6029, 10, -3 },
{ 25369, 10, -4 },
{ 60174, 10, -4 },
{ 103914, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6029, 10, -3 },
{ 6935, 10, -3 },
{ 6935, 10, -3 },
{ 77991, 10, -4 },
{ 77953, 10, -4 },
{ 86671, 10, -4 },
{ 86594, 10, -4 },
{ 95312, 10, -4 },
{ 95273, 10, -4 },
{ 2866, 10, -3 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 6538, 10, -3 },
{ 74708, 10, -4 },
{ 2, 10, 0 },
{ 72571, 10, -4 },
{ 86694, 10, -4 },
{ 8657, 10, -3 },
{ 100693, 10, -4 },
{ 109295, 10, -4 }
},
y {
{ -11121, 10, -4 },
{ -6121, 10, -4 },
{ -26121, 10, -4 },
{ -36121, 10, -4 },
{ -36121, 10, -4 },
{ 3533, 10, -4 },
{ 3879, 10, -4 },
{ 34225, 10, -4 },
{ 39221, 10, -4 },
{ -11121, 10, -4 },
{ -21121, 10, -4 },
{ -6121, 10, -4 },
{ -26121, 10, -4 },
{ -21121, 10, -4 },
{ 3879, 10, -4 },
{ -26121, 10, -4 },
{ 8879, 10, -4 },
{ 8879, 10, -4 },
{ 18879, 10, -4 },
{ 18879, 10, -4 },
{ 23879, 10, -4 },
{ 24226, 10, -4 },
{ 19087, 10, -4 },
{ 8671, 10, -4 },
{ 24121, 10, -4 },
{ 34121, 10, -4 },
{ 19154, 10, -4 },
{ 39154, 10, -4 },
{ 24188, 10, -4 },
{ 34187, 10, -4 },
{ -14221, 10, -4 },
{ -27321, 10, -4 },
{ -3021, 10, -4 },
{ -29221, 10, -4 },
{ -18021, 10, -4 },
{ -27197, 10, -4 },
{ -20295, 10, -4 },
{ -9221, 10, -4 },
{ -32321, 10, -4 },
{ -39221, 10, -4 },
{ 21979, 10, -4 },
{ 30079, 10, -4 },
{ -39221, 10, -4 },
{ 555, 10, -3 },
{ 6979, 10, -4 },
{ 372, 10, -2 },
{ 12954, 10, -4 },
{ 45354, 10, -4 },
{ 21108, 10, -4 },
{ 36142, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
10,
11,
12,
13,
14,
15,
15,
17,
18,
19,
19,
20,
22,
23,
25,
25,
26,
27,
28,
29
},
aid2 {
17,
24,
2,
3,
15,
4,
16,
17,
18,
19,
20,
21,
22,
21,
23,
24,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 659, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E0783C000000000000000000000000000000000000003460
81000000000000814000001A00000800000C14A098023006800006008802A05200000208002420
000888010608C80D373686351A82716025E0150BB987C8ECFCCE20000208000800004000041000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5
S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "8-[(3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxa
n-2-yl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihy
droxy-6-methylol-tetrahydropyran-2-yl]chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-1
3(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-
28H,7H2/t14-,17-,18+,19-,21?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HKEAFJYKMMKDOR-YWFAZRBLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.11073221"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H20O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4[C@@H]([C@H]([C@@H]([
C@H](O4)CO)O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 157, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.11073221"
}
},
count {
heavy-atom 30,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}