PC-Compounds ::= {
{
id {
id cid 50941969
},
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,
52,
53,
54,
55,
56,
57
},
element {
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,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
25,
26,
23,
28,
24,
29,
25,
6,
7,
14,
8,
12,
9,
13,
10,
30,
11,
31,
15,
17,
16,
18,
32,
33,
34,
35,
36,
37,
25,
38,
19,
39,
20,
40,
21,
41,
22,
42,
23,
43,
24,
44,
23,
45,
24,
46,
27,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 5,
lbottom 12,
right 8,
rtop 30,
rbottom 10,
parity opposite,
type planar
},
planar {
left 7,
ltop 5,
lbottom 13,
right 9,
rtop 31,
rbottom 11,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 31951, 10, -4 },
{ 63301, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 80622, 10, -4 },
{ 23291, 10, -4 },
{ 66592, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 23291, 10, -4 },
{ 80622, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 }
},
y {
{ 325, 10, -2 },
{ -425, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ 275, 10, -2 },
{ 6, 10, -2 },
{ 63, 10, -2 },
{ -7869, 10, -4 },
{ -56, 10, -2 },
{ 2869, 10, -4 },
{ 275, 10, -2 },
{ 337, 10, -2 },
{ 275, 10, -2 },
{ 144, 10, -2 },
{ -144, 10, -2 },
{ 63, 10, -2 },
{ -144, 10, -2 },
{ 306, 10, -2 },
{ -306, 10, -2 },
{ 144, 10, -2 },
{ -306, 10, -2 },
{ 387, 10, -2 },
{ 41423, 10, -4 },
{ 48326, 10, -4 },
{ 52869, 10, -4 },
{ 506, 10, -2 },
{ 42131, 10, -4 },
{ -42131, 10, -4 },
{ -506, 10, -2 },
{ -52869, 10, -4 },
{ 22131, 10, -4 },
{ 244, 10, -2 },
{ 32869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
15,
17,
16,
18,
19,
20,
21,
22,
23,
24,
23,
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 { 558, 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 9
},
{
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 '00000371E07838000000000000000000000000000000000000003060
00000000000000014000001A00000000000C04A09802320E80000400880220D208000208002020
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 "ethyl
(4E)-5-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)-1-methyl-vinyl]-4-methyl-
penta-2,4-dienoate"
},
{
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 "(4E)-5-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)prop-1-
en-2-yl]-4-methylpenta-2,4-dienoic acid ethyl 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 "ethyl
(4E)-5-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)prop-1-en-2-
yl]-4-methylpenta-2,4-dienoate"
},
{
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 "ethyl
(4E)-5-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methylpe
nta-2,4-dienoate"
},
{
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 "ethyl
(4E)-5-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-p
enta-2,4-dienoate"
},
{
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 "(4E)-5-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)-1-meth
yl-vinyl]-4-methyl-penta-2,4-dienoic acid ethyl 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/C25H28O4/c1-6-29-25(26)17-24(18(2)15-20-7-11-22(2
7-4)12-8-20)19(3)16-21-9-13-23(28-5)14-10-21/h7-17H,6H2,1-5H3/b18-15+,19-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KCKHBRFQKXXUJB-GTLAIDDRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 69, 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 "392.19875937"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H28O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C=C(C(=CC1=CC=C(C=C1)OC)C)C(=CC2=CC=C(C=C2)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C=C(/C(=C/C1=CC=C(C=C1)OC)/C)/C(=C/C2=CC=C(C=C2)OC
)/C"
},
{
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 "392.19875937"
}
},
count {
heavy-atom 29,
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
}
}
}