PC-Compounds ::= {
{
id {
id cid 107905
},
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
},
element {
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,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
31
},
aid2 {
12,
15,
11,
23,
17,
42,
22,
43,
24,
46,
23,
26,
47,
30,
48,
31,
49,
32,
50,
12,
13,
33,
16,
34,
14,
35,
36,
15,
17,
18,
19,
20,
21,
22,
37,
24,
38,
25,
39,
22,
40,
27,
26,
26,
41,
28,
29,
31,
44,
30,
45,
32,
32
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 16,
below 34,
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
},
conformers {
{
x {
{ 60682, 10, -4 },
{ 78003, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 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 },
{ 52022, 10, -4 },
{ 78003, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 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 },
{ 100693, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 81294, 10, -4 },
{ 95323, 10, -4 },
{ 92033, 10, -4 },
{ 109353, 10, -4 },
{ 118013, 10, -4 },
{ 89954, 10, -4 },
{ 112644, 10, -4 }
},
y {
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 12846, 10, -4 },
{ -17742, 10, -4 },
{ -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 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 2847, 10, -4 },
{ -17847, 10, -4 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -2292, 10, -4 },
{ -12708, 10, -4 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ -175, 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 },
{ -144, 10, -2 },
{ 16008, 10, -4 },
{ -14662, 10, -4 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ -456, 10, -2 },
{ -294, 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 {
11,
12,
14,
14,
15,
16,
16,
17,
18,
19,
20,
21,
24,
25,
27,
27,
28,
29,
30,
31
},
aid2 {
2,
16,
15,
17,
18,
19,
20,
21,
22,
24,
25,
22,
26,
26,
28,
29,
31,
30,
32,
32
}
}
}
}
}
},
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 { 649, 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 10
},
{
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 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
000888010688C80D273286351A827921A5C0150BB987CAECFCCE20000108000840004000021000
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)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-y
l] 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)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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)-2-(3,4-dihydroxyphenyl)-5,7-dihydro
xy-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)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro
-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)-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-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)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16
(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,
8H2/t19-,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 "LSHVYAFMTMFKBA-TZIWHRDSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "442.08999677"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H18O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.4"
},
{
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)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)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 { 177, 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 "442.08999677"
}
},
count {
heavy-atom 32,
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
}
}
}