PC-Compounds ::= {
{
id {
id cid 6476411
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
18,
20,
20,
20,
21,
21,
21
},
aid2 {
10,
19,
8,
20,
14,
21,
19,
6,
7,
9,
11,
22,
12,
23,
11,
12,
16,
24,
13,
15,
25,
26,
14,
27,
18,
17,
28,
17,
29,
30,
19,
31,
32,
33,
34,
35,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 5,
lbottom 24,
right 16,
rtop 17,
rbottom 29,
parity same,
type planar
},
planar {
left 15,
ltop 10,
lbottom 28,
right 17,
rtop 30,
rbottom 16,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 57932, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 85991, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 }
},
y {
{ -219, 10, -2 },
{ 231, 10, -2 },
{ 81, 10, -2 },
{ -219, 10, -2 },
{ -69, 10, -2 },
{ -19, 10, -2 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ -19, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -169, 10, -2 },
{ -69, 10, -2 },
{ -169, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ -38, 10, -2 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ -107, 10, -2 },
{ -38, 10, -2 },
{ 33469, 10, -4 },
{ 312, 10, -2 },
{ 22731, 10, -4 },
{ 7731, 10, -4 },
{ 162, 10, -2 },
{ 18469, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
7,
8,
8,
10,
13,
14,
18
},
aid2 {
10,
19,
6,
7,
11,
12,
11,
12,
13,
14,
18,
19
}
}
}
}
}
},
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 { 477, 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 4
},
{
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 0
},
{
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 '00000371E07838000000000000000000000000000000000000003040
00000000000000010000001A00000000000C04809802320E80000400880220D208000208002020
000888000608C80C262284311A82302024C01108A90780C0000E20000000000000004000000000
000000000000000000'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 "4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]py
ran-2-one"
},
{
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 "4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2
-pyranone"
},
{
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 "4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta
-1,3-dienyl]pyran-2-one"
},
{
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 "4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]py
ran-2-one"
},
{
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 "4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]py
ran-2-one"
},
{
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 "4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]py
ran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H16O4/c1-19-14-9-7-13(8-10-14)5-3-4-6-15-11-16
(20-2)12-17(18)21-15/h3-12H,1-2H3/b5-3-,6-4+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XSBSHSABOSMTDC-CIIODKQPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "284.10485899"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H16O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "284.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C=CC=CC2=CC(=CC(=O)O2)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)/C=C\C=C\C2=CC(=CC(=O)O2)OC"
},
{
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 { 448, 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 "284.10485899"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}