PC-Compounds ::= {
{
id {
id cid 65064
},
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
},
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,
c,
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,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
25,
26,
28,
28,
29,
29,
30,
30,
31,
32
},
aid2 {
13,
17,
12,
24,
18,
42,
23,
43,
25,
46,
26,
47,
24,
27,
48,
31,
49,
32,
50,
33,
51,
13,
14,
34,
16,
35,
15,
36,
37,
17,
18,
20,
21,
19,
22,
23,
38,
26,
39,
25,
40,
23,
41,
28,
27,
27,
29,
30,
32,
44,
31,
45,
33,
33
},
order {
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,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 13,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 16,
below 35,
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
},
conformers {
{
x {
{ 60682, 10, -4 },
{ 78003, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 10, -4 },
{ 103984, 10, -4 },
{ 86663, 10, -4 },
{ 69343, 10, -4 },
{ 103984, 10, -4 },
{ 112644, 10, -4 },
{ 95323, 10, -4 },
{ 112644, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 78003, 10, -4 },
{ 52022, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 78003, 10, -4 },
{ 95323, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 86663, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 103984, 10, -4 },
{ 95323, 10, -4 },
{ 103984, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 43154, 10, -4 },
{ 72634, 10, -4 },
{ 86663, 10, -4 },
{ 28665, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 81294, 10, -4 },
{ 95323, 10, -4 },
{ 109353, 10, -4 },
{ 81294, 10, -4 },
{ 103984, 10, -4 },
{ 118013, 10, -4 },
{ 89954, 10, -4 },
{ 112644, 10, -4 }
},
y {
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 12846, 10, -4 },
{ -17742, 10, -4 },
{ -125, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 2847, 10, -4 },
{ -17847, 10, -4 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -2292, 10, -4 },
{ -12708, 10, -4 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 37, 10, -2 },
{ -187, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -24046, 10, -4 },
{ -306, 10, -2 },
{ -63, 10, -2 },
{ 829, 10, -4 },
{ 16008, 10, -4 },
{ -14662, 10, -4 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ -156, 10, -2 },
{ -456, 10, -2 },
{ -387, 10, -2 },
{ 156, 10, -2 },
{ 456, 10, -2 },
{ 387, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
15,
15,
16,
16,
17,
18,
19,
20,
21,
22,
25,
26,
28,
28,
29,
30,
31,
32
},
aid2 {
2,
16,
17,
18,
20,
21,
19,
22,
23,
26,
25,
23,
27,
27,
29,
30,
32,
31,
33,
33
}
}
}
}
}
},
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 { 667, 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 4
},
{
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
C1000000000000915000001A00000800000C14A09802300E80000600880220D208000208002420
000088010688C80D273286351A827921A5C0150BB987CAECFCCE20000108000840004000021000
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,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3
-yl] 3,4,5-trihydroxybenzoate"
},
{
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 "3,4,5-trihydroxybenzoic acid
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran
-3-yl] ester"
},
{
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)-5,7-dihydroxy-2-(3,4,5-trihydroxyph
enyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate"
},
{
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)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihy
dro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate"
},
{
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)-5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]-
3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(oxidanyl)benzoate"
},
{
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 "3,4,5-trihydroxybenzoic acid
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(
27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30
H,7H2/t18-,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 "WMBWREPUVVBILR-WIYYLYMNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 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 "458.08491139"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H18O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "458.4"
},
{
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)O)OC(=O)C4=CC
(=C(C(=C4)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]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(
=O)C4=CC(=C(C(=C4)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 "458.08491139"
}
},
count {
heavy-atom 33,
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
}
}
}