PC-Compounds ::= {
{
id {
id cid 443638
},
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,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19
},
aid2 {
7,
10,
8,
28,
12,
32,
17,
33,
20,
34,
7,
8,
21,
22,
11,
23,
9,
24,
10,
12,
13,
14,
15,
16,
17,
25,
18,
26,
19,
27,
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 7,
above 1,
top 6,
bottom 11,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 6,
bottom 9,
below 24,
parity any,
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 },
{ 60682, 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 },
{ 75449, 10, -4 },
{ 71463, 10, -4 },
{ 69343, 10, -4 },
{ 66052, 10, -4 },
{ 43154, 10, -4 },
{ 86663, 10, -4 },
{ 72634, 10, -4 },
{ 66052, 10, -4 },
{ 28665, 10, -4 },
{ 100693, 10, -4 },
{ 86663, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 109353, 10, -4 }
},
y {
{ -9254, 10, -4 },
{ 20746, 10, -4 },
{ 21092, 10, -4 },
{ -9495, 10, -4 },
{ -24254, 10, -4 },
{ 5746, 10, -4 },
{ -4254, 10, -4 },
{ 10746, 10, -4 },
{ 5746, 10, -4 },
{ -4254, 10, -4 },
{ -9254, 10, -4 },
{ 11093, 10, -4 },
{ -9601, 10, -4 },
{ -4254, 10, -4 },
{ -19254, 10, -4 },
{ 5954, 10, -4 },
{ -4462, 10, -4 },
{ -9254, 10, -4 },
{ -24254, 10, -4 },
{ -19254, 10, -4 },
{ 4669, 10, -4 },
{ 11572, 10, -4 },
{ -10454, 10, -4 },
{ 13846, 10, -4 },
{ -158, 10, -2 },
{ 1946, 10, -4 },
{ -22354, 10, -4 },
{ 23846, 10, -4 },
{ 9075, 10, -4 },
{ -6154, 10, -4 },
{ -30454, 10, -4 },
{ 24254, 10, -4 },
{ -6416, 10, -4 },
{ -21154, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
9,
10,
11,
11,
12,
13,
14,
15,
16,
18,
19
},
aid2 {
11,
2,
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
000888000608880C372286311A827820A5C01508B80780E0EC0E20000008000800004000001000
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 "(2S)-2-(4-hydroxyphenyl)chromane-4,5,7-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 "(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7
-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 "(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chro
mene-4,5,7-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 "(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-tri
ol"
},
{
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 "(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-tri
ol"
},
{
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 "(2S)-2-(4-hydroxyphenyl)chroman-4,5,7-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)13-7-12(19)15-11(18)5-
10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RPKUCYSGAXIESU-ABLWVSNPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 16, 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(C2=C(C=C(C=C2OC1C3=CC=C(C=C3)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@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)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 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}