PC-Compounds ::= {
{
id {
id cid 119258
},
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
},
element {
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,
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,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
31,
31
},
aid2 {
15,
16,
15,
17,
12,
43,
13,
44,
14,
45,
18,
23,
20,
24,
51,
29,
52,
30,
53,
32,
54,
13,
14,
33,
15,
34,
16,
35,
36,
19,
37,
18,
20,
38,
21,
39,
40,
41,
42,
22,
25,
26,
23,
24,
27,
28,
30,
46,
31,
47,
29,
48,
29,
49,
32,
32,
50
},
order {
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,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 13,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 15,
bottom 12,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 16,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 2,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 19,
bottom 14,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 20,
bottom 18,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 17,
bottom 21,
below 39,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 33648, 10, -4 },
{ 51229, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4225, 10, -3 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 60171, 10, -4 },
{ 4217, 10, -3 },
{ 51191, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6538, 10, -3 },
{ 7404, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 2, 10, 0 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 65576, 10, -4 },
{ 36788, 10, -4 },
{ 85991, 10, -4 },
{ 28243, 10, -4 },
{ 45872, 10, -4 },
{ 103312, 10, -4 },
{ 108681, 10, -4 }
},
y {
{ -12857, 10, -4 },
{ -12857, 10, -4 },
{ -42857, 10, -4 },
{ -32857, 10, -4 },
{ -32857, 10, -4 },
{ 12143, 10, -4 },
{ -2857, 10, -4 },
{ 12112, 10, -4 },
{ 42836, 10, -4 },
{ 2143, 10, -4 },
{ -17857, 10, -4 },
{ -32857, 10, -4 },
{ -27857, 10, -4 },
{ -27857, 10, -4 },
{ -17857, 10, -4 },
{ -17857, 10, -4 },
{ -2857, 10, -4 },
{ 2143, 10, -4 },
{ -12857, 10, -4 },
{ 2143, 10, -4 },
{ -2857, 10, -4 },
{ 12143, 10, -4 },
{ 17143, 10, -4 },
{ 17212, 10, -4 },
{ 2143, 10, -4 },
{ -12857, 10, -4 },
{ 27558, 10, -4 },
{ 27628, 10, -4 },
{ 32836, 10, -4 },
{ -2857, 10, -4 },
{ -17857, 10, -4 },
{ -12857, 10, -4 },
{ -35957, 10, -4 },
{ -34057, 10, -4 },
{ -34057, 10, -4 },
{ -11657, 10, -4 },
{ -11657, 10, -4 },
{ -5957, 10, -4 },
{ 5243, 10, -4 },
{ -7487, 10, -4 },
{ -9757, 10, -4 },
{ -18226, 10, -4 },
{ -45957, 10, -4 },
{ -39057, 10, -4 },
{ -29757, 10, -4 },
{ 8343, 10, -4 },
{ -15957, 10, -4 },
{ 30596, 10, -4 },
{ 30707, 10, -4 },
{ -24057, 10, -4 },
{ 1515, 10, -3 },
{ 45957, 10, -4 },
{ 8343, 10, -4 },
{ -14757, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
21,
21,
22,
22,
23,
24,
25,
26,
27,
28,
30,
31
},
aid2 {
3,
4,
5,
2,
19,
2,
21,
25,
26,
23,
24,
27,
28,
30,
31,
29,
29,
32,
32
}
}
}
}
}
},
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 { 676, 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 11
},
{
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 7
},
{
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 '00000371E0783C000000000000000000000000000000000000003468
81000000000000914000001A00000800000C14B09803320E800006008802A05200020208002420
000888014688C81D373686351EA27961A5E0150FB907C8ECFCCE20000108000840004000021000
108000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R
,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-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 "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4
R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3,4-dihydro-2H-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 "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydrox
y-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-me
thyloxan-2-yl]oxy-2,3-dihydrochromen-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 "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R
,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-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 "(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4R,5R,6S)-6-
methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)-2,3-dihydrochromen-
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 "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R
,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16
(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29
H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZROGCCBNZBKLEL-MPRHSVQHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "450.11621151"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H22O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "450.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)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 "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=
CC(=C3C2=O)O)O)C4=CC(=C(C=C4)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 { 186, 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 "450.11621151"
}
},
count {
heavy-atom 32,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}