PC-Compounds ::= {
{
id {
id cid 443639
},
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
},
element {
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,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19
},
aid2 {
7,
10,
6,
26,
12,
32,
17,
33,
20,
34,
7,
8,
21,
11,
22,
9,
23,
24,
10,
12,
13,
14,
15,
16,
17,
25,
18,
27,
19,
28,
17,
29,
20,
30,
20,
31
},
order {
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 7,
bottom 8,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 6,
bottom 11,
below 22,
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
},
conformers {
{
x {
{ 60682, 10, -4 },
{ 78003, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 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 },
{ 95323, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 43154, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 72634, 10, -4 },
{ 28665, 10, -4 },
{ 100693, 10, -4 },
{ 86663, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 103984, 10, -4 }
},
y {
{ -6154, 10, -4 },
{ 13846, 10, -4 },
{ 24192, 10, -4 },
{ -6395, 10, -4 },
{ -21154, 10, -4 },
{ 8846, 10, -4 },
{ -1154, 10, -4 },
{ 13846, 10, -4 },
{ 8846, 10, -4 },
{ -1154, 10, -4 },
{ -6154, 10, -4 },
{ 14193, 10, -4 },
{ -6501, 10, -4 },
{ -1154, 10, -4 },
{ -16154, 10, -4 },
{ 9054, 10, -4 },
{ -1362, 10, -4 },
{ -6154, 10, -4 },
{ -21154, 10, -4 },
{ -16154, 10, -4 },
{ 15046, 10, -4 },
{ -7354, 10, -4 },
{ 18596, 10, -4 },
{ 18596, 10, -4 },
{ -127, 10, -2 },
{ 20046, 10, -4 },
{ 5046, 10, -4 },
{ -19254, 10, -4 },
{ 12175, 10, -4 },
{ -3054, 10, -4 },
{ -27354, 10, -4 },
{ 27354, 10, -4 },
{ -3316, 10, -4 },
{ -27354, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
9,
10,
11,
11,
12,
13,
14,
15,
16,
18,
19
},
aid2 {
2,
11,
10,
12,
13,
14,
15,
16,
17,
18,
19,
17,
20,
20
}
}
}
}
}
},
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 { 328, 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 5
},
{
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 4
},
{
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
000888000608880D372286311A827820A5C0150BB807C0E0EC0E20000008000800004000001000
100000000000000000'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,3R)-2-(4-hydroxyphenyl)chromane-3,5,7-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,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,
5,7-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,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2
H-chromene-3,5,7-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,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-
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,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-
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,3R)-2-(4-hydroxyphenyl)chroman-3,5,7-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/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-
10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,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 "RSYUFYQTACJFML-UKRRQHHQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "274.08412354"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H14O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "274.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)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@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)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 { 902, 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 "274.08412354"
}
},
count {
heavy-atom 20,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}