PC-Compounds ::= {
{
id {
id cid 5280633
},
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
},
element {
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,
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,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24
},
aid2 {
11,
17,
10,
33,
14,
34,
15,
35,
16,
36,
16,
17,
23,
42,
25,
43,
12,
13,
16,
12,
14,
26,
27,
28,
15,
29,
30,
15,
31,
32,
18,
19,
37,
20,
38,
21,
22,
23,
39,
24,
40,
25,
25,
41
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 12,
bottom 13,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 14,
bottom 12,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 15,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 13,
below 32,
parity counterclockwise,
type tetrahedral
},
planar {
left 18,
ltop 17,
lbottom 37,
right 19,
rtop 38,
rbottom 20,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 92942, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 112942, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 102942, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 83913, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 92573, 10, -4 },
{ 111972, 10, -4 },
{ 86742, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 116042, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 }
},
y {
{ -806, 10, -3 },
{ 206, 10, -2 },
{ -1806, 10, -3 },
{ -806, 10, -3 },
{ 206, 10, -2 },
{ 2926, 10, -3 },
{ 694, 10, -3 },
{ -306, 10, -3 },
{ -2306, 10, -3 },
{ 1194, 10, -3 },
{ -306, 10, -3 },
{ 694, 10, -3 },
{ 694, 10, -3 },
{ -806, 10, -3 },
{ -306, 10, -3 },
{ 206, 10, -2 },
{ -306, 10, -3 },
{ -806, 10, -3 },
{ -306, 10, -3 },
{ -806, 10, -3 },
{ -306, 10, -3 },
{ -1806, 10, -3 },
{ -806, 10, -3 },
{ -2306, 10, -3 },
{ -1806, 10, -3 },
{ 4, 10, -3 },
{ 12766, 10, -4 },
{ 5863, 10, -4 },
{ 5863, 10, -4 },
{ 12766, 10, -4 },
{ -1116, 10, -3 },
{ 4, 10, -3 },
{ 206, 10, -2 },
{ -2116, 10, -3 },
{ -496, 10, -3 },
{ 25969, 10, -4 },
{ -1426, 10, -3 },
{ 314, 10, -3 },
{ 314, 10, -3 },
{ -2116, 10, -3 },
{ -2926, 10, -3 },
{ 314, 10, -3 },
{ -2926, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
14,
15,
20,
20,
21,
22,
23,
24
},
aid2 {
2,
1,
3,
4,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 534, 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 9
},
{
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 6
},
{
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 5
},
{
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 '00000371E0783C000000000000000000000000000000000000003060
00000000000000010000001A00000800000C54A09802300E80000600880220D208020200002020
000888014688C809363282311282700125C0110BB987CAEC3CCE20000100000040004200021000
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 "(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]o
xy-1,4,5-trihydroxy-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 "(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-e
noxy]-1,4,5-trihydroxy-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 "(1R,3R,4S,5R)-3-[(E)-3-
(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-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 "(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]o
xy-1,4,5-trihydroxycyclohexane-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 "(1R,3R,4S,5R)-3-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-eno
yl]oxy-1,4,5-tris(oxidanyl)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 "(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1
,4,5-trihydroxy-cyclohexanecarboxylic 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/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-
16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-
2+/t11-,12-,14+,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CWVRJTMFETXNAD-NXLLHMKUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -4, 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 "354.09508215"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H18O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.31"
},
{
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)C=CC2=CC(=C(C=C2)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)/C=C/C2=CC(=C(
C=C2)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 { 165, 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 "354.09508215"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}