PC-Compounds ::= {
{
id {
id cid 71535505
},
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,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
13,
13,
13,
14,
14,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
10,
14,
25,
15,
26,
16,
27,
12,
7,
10,
12,
8,
28,
29,
9,
30,
31,
11,
32,
11,
33,
19,
17,
18,
20,
15,
16,
17,
18,
34,
35,
21,
36,
22,
37,
23,
38,
24,
39,
24,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 19,
ltop 12,
lbottom 36,
right 21,
rtop 38,
rbottom 23,
parity opposite,
type planar
},
planar {
left 20,
ltop 13,
lbottom 37,
right 22,
rtop 39,
rbottom 24,
parity opposite,
type planar
},
planar {
left 23,
ltop 21,
lbottom 40,
right 24,
rtop 41,
rbottom 22,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 77331, 10, -4 },
{ 40611, 10, -4 },
{ 57932, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 25, 10, -1 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -55, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 55826, 10, -4 },
{ 48923, 10, -4 },
{ 5975, 10, -3 },
{ 5975, 10, -3 },
{ 531, 10, -2 },
{ 369, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ 219, 10, -2 },
{ -69, 10, -2 },
{ 231, 10, -2 },
{ -81, 10, -2 },
{ 69, 10, -2 },
{ 81, 10, -2 },
{ -49631, 10, -4 },
{ -581, 10, -2 },
{ -60369, 10, -4 },
{ -40369, 10, -4 },
{ -319, 10, -2 },
{ -29631, 10, -4 },
{ -29631, 10, -4 },
{ -319, 10, -2 },
{ -40369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
16
},
aid2 {
17,
18,
15,
16,
17,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 608, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 7
},
{
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 "2021.05.07"
},
value binary '00000371E07A38000000000000000000000000000000000000003040
00000000000000010000001E00000000000C04C198063206830004008802215210008208002020
000888000E88C80D272284311A84302225C6358AA98780E01C0E20000108000040004000021000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2E,4E,6E)-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trieno
yl]-2,3-dihydropyridin-6-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2E,4E,6E)-1-oxo-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-
trienyl]-2,3-dihydropyridin-6-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2E,4E,6E)-7-(3,4,5-trimethoxyphen
yl)hepta-2,4,6-trienoyl]-2,3-dihydropyridin-6-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2E,4E,6E)-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trieno
yl]-2,3-dihydropyridin-6-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2E,4E,6E)-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trieno
yl]-2,3-dihydropyridin-6-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2E,4E,6E)-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trieno
yl]-2,3-dihydropyridin-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H23NO5/c1-25-17-14-16(15-18(26-2)21(17)27-3)10
-6-4-5-7-11-19(23)22-13-9-8-12-20(22)24/h4-8,10-12,14-15H,9,13H2,1-3H3/b5-4+,1
0-6+,11-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ONNJYNWQUZNXJQ-YQOUNIEXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.15762283"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)C=CC=CC=CC(=O)N2CCC=CC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)/C=C/C=C/C=C/C(=O)N2CCC=CC2=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 651, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.15762283"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}