PC-Compounds ::= {
{
id {
id cid 164762
},
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
},
element {
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,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
20,
20
},
aid2 {
8,
11,
7,
27,
9,
30,
18,
33,
19,
34,
21,
35,
8,
9,
22,
12,
23,
10,
24,
11,
13,
14,
15,
16,
17,
25,
18,
26,
19,
28,
20,
29,
18,
31,
21,
21,
32
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 9,
bottom 8,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 12,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 7,
bottom 10,
below 24,
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
},
conformers {
{
x {
{ 60682, 10, -4 },
{ 78003, 10, -4 },
{ 60682, 10, -4 },
{ 25381, 10, -4 },
{ 86663, 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 },
{ 78003, 10, -4 },
{ 86663, 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 },
{ 43154, 10, -4 },
{ 78003, 10, -4 },
{ 72634, 10, -4 },
{ 86663, 10, -4 },
{ 55313, 10, -4 },
{ 28665, 10, -4 },
{ 100693, 10, -4 },
{ 2, 10, 0 },
{ 92033, 10, -4 },
{ 109353, 10, -4 }
},
y {
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ -2742, 10, -4 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 17847, 10, -4 },
{ -2847, 10, -4 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 12708, 10, -4 },
{ 2292, 10, -4 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 187, 10, -2 },
{ -37, 10, -2 },
{ 206, 10, -2 },
{ 24046, 10, -4 },
{ -9046, 10, -4 },
{ 237, 10, -2 },
{ -156, 10, -2 },
{ 87, 10, -2 },
{ 306, 10, -2 },
{ 15829, 10, -4 },
{ 6, 10, -2 },
{ 338, 10, -4 },
{ -306, 10, -2 },
{ -144, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
10,
11,
12,
12,
13,
14,
15,
16,
17,
19,
20
},
aid2 {
2,
12,
3,
11,
13,
14,
15,
16,
17,
18,
19,
20,
18,
21,
21
}
}
}
}
}
},
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 { 364, 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 6
},
{
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 5
},
{
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 '00000371C07038000000000000000000000000000000000000003460
80000000000000914000001A00000800000C14A098023006800006008002204200000208002020
000888000688880D372286311A827821A5C0150BB807C0E0FC0E20000108000840004000021000
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,4R)-2-(3,4-dihydroxyphenyl)chromane-3,4,7-triol"
},
{
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,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzop
yran-3,4,7-triol"
},
{
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,4R)-2-(3,4-dihydroxyphenyl)-3,
4-dihydro-2H-chromene-3,4,7-triol"
},
{
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,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene
-3,4,7-triol"
},
{
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,4R)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chro
mene-3,4,7-triol"
},
{
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,4R)-2-(3,4-dihydroxyphenyl)chroman-3,4,7-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7
-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OFZBQQUVMQGHDJ-QLFBSQMISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 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 "290.07903816"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H14O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "290.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=C(C=C1C2C(C(C3=C(O2)C=C(C=C3)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=C1[C@@H]2[C@H]([C@@H](C3=C(O2)C=C(C=C3)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 { 11, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "290.07903816"
}
},
count {
heavy-atom 21,
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
}
}
}