PC-Compounds ::= {
{
id {
id cid 442988
},
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
},
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,
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,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
18,
19,
19,
20,
20,
21,
21,
22,
23
},
aid2 {
12,
18,
11,
32,
14,
33,
16,
34,
17,
35,
17,
18,
22,
38,
23,
39,
24,
40,
13,
15,
17,
13,
14,
25,
26,
27,
16,
28,
16,
29,
30,
31,
19,
20,
21,
23,
36,
22,
37,
24,
24
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 15,
bottom 13,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 14,
bottom 13,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 16,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 15,
below 31,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 80991, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 100991, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 90991, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 71962, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 80622, 10, -4 },
{ 100757, 10, -4 },
{ 96772, 10, -4 },
{ 100021, 10, -4 },
{ 74791, 10, -4 },
{ 9136, 10, -3 },
{ 108681, 10, -4 },
{ 104091, 10, -4 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -461, 10, -3 },
{ 2405, 10, -3 },
{ -1461, 10, -3 },
{ -461, 10, -3 },
{ 2405, 10, -3 },
{ 3271, 10, -3 },
{ 1039, 10, -3 },
{ -2961, 10, -3 },
{ 39, 10, -3 },
{ -1961, 10, -3 },
{ 1539, 10, -3 },
{ 39, 10, -3 },
{ 1039, 10, -3 },
{ -461, 10, -3 },
{ 1039, 10, -3 },
{ 39, 10, -3 },
{ 2405, 10, -3 },
{ 39, 10, -3 },
{ -461, 10, -3 },
{ 39, 10, -3 },
{ -1461, 10, -3 },
{ -1961, 10, -3 },
{ -461, 10, -3 },
{ -1461, 10, -3 },
{ 349, 10, -3 },
{ 16216, 10, -4 },
{ 9313, 10, -4 },
{ -771, 10, -3 },
{ 9313, 10, -4 },
{ 16216, 10, -4 },
{ 349, 10, -3 },
{ 2405, 10, -3 },
{ -1771, 10, -3 },
{ -151, 10, -3 },
{ 29419, 10, -4 },
{ 659, 10, -3 },
{ -1771, 10, -3 },
{ -3271, 10, -3 },
{ 659, 10, -3 },
{ -1651, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
14,
16,
19,
19,
20,
21,
22,
23
},
aid2 {
2,
1,
3,
4,
20,
21,
23,
22,
24,
24
}
}
}
}
}
},
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 { 484, 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 '00000371E0703C000000000000000000000000000000000000003060
00000000000000010000001A00000800000C54A09802300E80000600880220D208020200002420
000088014688C809373282351A82710125C0150BB987CAEC3CCE20000108000040004200021000
008000000000000000'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 "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)
oxy-cyclohexanecarboxylic acid"
},
{
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 "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[oxo-(3,4,5-trihydroxyphe
nyl)methoxy]-1-cyclohexanecarboxylic acid"
},
{
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 "(1S,3R,4R,5R)-1,3,4-trihydroxy
-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid"
},
{
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 "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)
oxycyclohexane-1-carboxylic acid"
},
{
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 "(1S,3R,4R,5R)-1,3,4-tris(oxidanyl)-5-[3,4,5-tris(oxidanyl)
phenyl]carbonyloxy-cyclohexane-1-carboxylic acid"
},
{
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 "(1S,3R,4R,5R)-3-galloyloxy-1,4,5-trihydroxy-cyclohexanecar
boxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-1
4(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,
14+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LDPLFHGGZNSKDS-FTBFGRRBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "344.07434670"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H16O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "344.27"
},
{
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(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)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[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2
)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 { 185, 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 "344.07434670"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}