PC-Compounds ::= {
{
id {
id cid 440835
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22
},
aid2 {
10,
13,
9,
28,
11,
31,
15,
33,
20,
34,
21,
35,
22,
36,
23,
37,
10,
11,
24,
14,
25,
12,
26,
13,
15,
16,
17,
18,
19,
20,
27,
22,
29,
21,
30,
20,
32,
23,
23
},
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,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 11,
bottom 10,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 14,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 12,
bottom 9,
below 26,
parity counterclockwise,
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
},
conformers {
{
x {
{ 60682, 10, -4 },
{ 78003, 10, -4 },
{ 60682, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 10, -4 },
{ 86663, 10, -4 },
{ 103984, 10, -4 },
{ 103984, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 78003, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 86663, 10, -4 },
{ 78003, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 95323, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 55313, 10, -4 },
{ 43154, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 72634, 10, -4 },
{ 66052, 10, -4 },
{ 28665, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 81294, 10, -4 },
{ 103984, 10, -4 },
{ 103984, 10, -4 }
},
y {
{ -2704, 10, -4 },
{ 17296, 10, -4 },
{ 27296, 10, -4 },
{ 27642, 10, -4 },
{ -2945, 10, -4 },
{ -27704, 10, -4 },
{ 2296, 10, -4 },
{ -17704, 10, -4 },
{ 12296, 10, -4 },
{ 2296, 10, -4 },
{ 17296, 10, -4 },
{ 12296, 10, -4 },
{ 2296, 10, -4 },
{ -2704, 10, -4 },
{ 17643, 10, -4 },
{ -3051, 10, -4 },
{ 2296, 10, -4 },
{ -12704, 10, -4 },
{ 12504, 10, -4 },
{ 2088, 10, -4 },
{ -17704, 10, -4 },
{ -2704, 10, -4 },
{ -12704, 10, -4 },
{ 18496, 10, -4 },
{ -3904, 10, -4 },
{ 20396, 10, -4 },
{ -925, 10, -3 },
{ 23496, 10, -4 },
{ 8496, 10, -4 },
{ -15804, 10, -4 },
{ 30396, 10, -4 },
{ 15625, 10, -4 },
{ 30804, 10, -4 },
{ 134, 10, -4 },
{ -30804, 10, -4 },
{ 8496, 10, -4 },
{ -23904, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
12,
13,
14,
14,
15,
16,
17,
18,
19,
21,
22
},
aid2 {
2,
14,
3,
13,
15,
16,
17,
18,
19,
20,
22,
21,
20,
23,
23
}
}
}
}
}
},
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 { 408, 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 8
},
{
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 7
},
{
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 1
},
{
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 '00000371C0703C000000000000000000000000000000000000003460
80000000000000914000001A00000800000C14A098023006800006008002204200000208002020
000088000688880D372286311A827821A5C0150BB807C0E0FC0E20000108000840004000021000
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 "(2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)chromane-3,4,5,7-tetr
ol"
},
{
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 "(2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-ben
zopyran-3,4,5,7-tetrol"
},
{
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 "(2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)
-3,4-dihydro-2H-chromene-3,4,5,7-tetrol"
},
{
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 "(2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chrom
ene-3,4,5,7-tetrol"
},
{
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 "(2R,3S,4S)-2-[3,4,5-tris(oxidanyl)phenyl]-3,4-dihydro-2H-c
hromene-3,4,5,7-tetrol"
},
{
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 "(2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)chroman-3,4,5,7-tetrol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11
)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZEACOKJOQLAYTD-SOUVJXGZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "322.06886740"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H14O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "322.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)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=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)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 { 151, 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 "322.06886740"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}