PC-Compounds ::= {
{
id {
id cid 114776
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31
},
aid2 {
14,
16,
12,
40,
13,
41,
15,
42,
18,
44,
19,
45,
20,
46,
23,
25,
24,
30,
51,
32,
52,
13,
14,
33,
15,
34,
17,
35,
16,
36,
18,
37,
19,
20,
38,
39,
21,
22,
23,
24,
23,
43,
26,
26,
27,
47,
28,
29,
30,
48,
31,
49,
32,
32,
50
},
order {
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,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 14,
bottom 13,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 15,
bottom 12,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 17,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 15,
bottom 18,
below 37,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 94931, 10, -4 },
{ 94815, 10, -4 },
{ 121196, 10, -4 },
{ 138555, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94931, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 },
{ 112632, 10, -4 },
{ 112594, 10, -4 },
{ 121312, 10, -4 },
{ 121235, 10, -4 },
{ 129953, 10, -4 },
{ 129914, 10, -4 },
{ 6538, 10, -3 },
{ 5672, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 2, 10, 0 },
{ 827, 10, -2 },
{ 6001, 10, -3 },
{ 109349, 10, -4 },
{ 107212, 10, -4 },
{ 121336, 10, -4 },
{ 135334, 10, -4 },
{ 126553, 10, -4 },
{ 143936, 10, -4 }
},
y {
{ 5148, 10, -4 },
{ 25148, 10, -4 },
{ 35148, 10, -4 },
{ 25148, 10, -4 },
{ 10148, 10, -4 },
{ 20148, 10, -4 },
{ -9852, 10, -4 },
{ -10199, 10, -4 },
{ 20494, 10, -4 },
{ -35127, 10, -4 },
{ -25194, 10, -4 },
{ 20148, 10, -4 },
{ 25148, 10, -4 },
{ 10148, 10, -4 },
{ 20148, 10, -4 },
{ 10148, 10, -4 },
{ 5148, 10, -4 },
{ 5148, 10, -4 },
{ 10148, 10, -4 },
{ -4852, 10, -4 },
{ 5148, 10, -4 },
{ -9852, 10, -4 },
{ -4852, 10, -4 },
{ 10494, 10, -4 },
{ -506, 10, -3 },
{ 5356, 10, -4 },
{ -10094, 10, -4 },
{ -20094, 10, -4 },
{ -5127, 10, -4 },
{ -25127, 10, -4 },
{ -10161, 10, -4 },
{ -2016, 10, -3 },
{ 17048, 10, -4 },
{ 28248, 10, -4 },
{ 1648, 10, -4 },
{ 26348, 10, -4 },
{ 3948, 10, -4 },
{ 398, 10, -4 },
{ 398, 10, -4 },
{ 31348, 10, -4 },
{ 38248, 10, -4 },
{ 31348, 10, -4 },
{ -16052, 10, -4 },
{ 7048, 10, -4 },
{ 23248, 10, -4 },
{ -16052, 10, -4 },
{ 8477, 10, -4 },
{ -23173, 10, -4 },
{ 1073, 10, -4 },
{ -7081, 10, -4 },
{ -38248, 10, -4 },
{ -22115, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
12,
13,
14,
15,
16,
17,
17,
19,
20,
21,
21,
22,
24,
25,
27,
27,
28,
29,
30,
31
},
aid2 {
23,
25,
2,
3,
35,
4,
18,
19,
20,
21,
22,
23,
24,
23,
26,
26,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 729, 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 11
},
{
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 3
},
{
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 '00000371E0783C000000000000000000000000000000000000003460
81000000000000814000001A00000800000C14A098023006800006008802A05200000208002420
000888010688C80D373686351A827961A5E0150BB907C8ECFCCE20000308000840004000061000
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 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-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 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-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 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R<
/I>,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl
]chromen-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 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-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 "2-[3,4-bis(oxidanyl)phenyl]-6-[(2S,3R,4R,5S,6R)-6-(hydroxy
methyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-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 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-
3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-
11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,2
6-30H,6H2/t14-,17-,19+,20-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ODBRNZZJSYPIDI-VJXVFPJBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -2, 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 "448.10056145"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H20O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "448.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)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 "C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H
]([C@@H]([C@H](O4)CO)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 { 197, 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 "448.10056145"
}
},
count {
heavy-atom 32,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}