PC-Compounds ::= {
{
id {
id cid 5353342
},
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,
58,
59,
60,
61,
62
},
element {
o,
o,
n,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
23,
29,
62,
23,
24,
57,
5,
7,
10,
11,
6,
30,
31,
8,
32,
33,
9,
12,
9,
34,
35,
13,
36,
37,
38,
39,
40,
41,
14,
42,
43,
44,
45,
15,
46,
16,
17,
47,
48,
49,
18,
50,
19,
51,
20,
52,
21,
22,
23,
53,
54,
55,
56,
25,
26,
27,
58,
28,
59,
29,
60,
29,
61
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 7,
lbottom 42,
right 14,
rtop 46,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 16,
right 17,
rtop 18,
rbottom 50,
parity same,
type planar
},
planar {
left 18,
ltop 17,
lbottom 51,
right 19,
rtop 52,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 19,
lbottom 22,
right 21,
rtop 53,
rbottom 23,
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,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 99282, 10, -4 },
{ 142583, 10, -4 },
{ 107942, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 81962, 10, -4 },
{ 99282, 10, -4 },
{ 116603, 10, -4 },
{ 116603, 10, -4 },
{ 125263, 10, -4 },
{ 125263, 10, -4 },
{ 133923, 10, -4 },
{ 133923, 10, -4 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 34675, 10, -4 },
{ 42646, 10, -4 },
{ 49441, 10, -4 },
{ 53426, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 30369, 10, -4 },
{ 219, 10, -2 },
{ 19631, 10, -4 },
{ 33291, 10, -4 },
{ 59081, 10, -4 },
{ 6135, 10, -3 },
{ 52881, 10, -4 },
{ 5269, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 90622, 10, -4 },
{ 75762, 10, -4 },
{ 81962, 10, -4 },
{ 88162, 10, -4 },
{ 107942, 10, -4 },
{ 111233, 10, -4 },
{ 125263, 10, -4 },
{ 125263, 10, -4 },
{ 139292, 10, -4 },
{ 147953, 10, -4 }
},
y {
{ 69, 10, -2 },
{ 19, 10, -2 },
{ 219, 10, -2 },
{ -131, 10, -2 },
{ -231, 10, -2 },
{ -281, 10, -2 },
{ -81, 10, -2 },
{ -231, 10, -2 },
{ -131, 10, -2 },
{ -131, 10, -2 },
{ -444, 10, -3 },
{ 19, 10, -2 },
{ -81, 10, -2 },
{ 69, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 69, 10, -2 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 69, 10, -2 },
{ 219, 10, -2 },
{ 19, 10, -2 },
{ 169, 10, -2 },
{ 69, 10, -2 },
{ -22023, 10, -4 },
{ -28926, 10, -4 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ -28926, 10, -4 },
{ -22023, 10, -4 },
{ -69, 10, -2 },
{ -131, 10, -2 },
{ -193, 10, -2 },
{ -134, 10, -3 },
{ 93, 10, -3 },
{ -754, 10, -3 },
{ 5, 10, -1 },
{ -13469, 10, -4 },
{ -5, 10, -1 },
{ -2731, 10, -4 },
{ 38, 10, -2 },
{ 27269, 10, -4 },
{ 25, 10, -1 },
{ 16531, 10, -4 },
{ 281, 10, -2 },
{ 107, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 69, 10, -2 },
{ 7, 10, -2 },
{ 69, 10, -2 },
{ 281, 10, -2 },
{ 38, 10, -2 },
{ 281, 10, -2 },
{ -43, 10, -2 },
{ 2, 10, 0 },
{ 5, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
24,
25,
26,
27,
28
},
aid2 {
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 726, 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 2
},
{
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 2
},
{
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 6
},
{
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 '00000371F07A30000000000000000000000000000000000000003040
00000000000000010000001E00100800000E0C81900032C682C002008802255250008200002122
00088800066CC8082622C2919384700864D411C8D907B0C0C00F00400000000000000080000000
000000000000000000'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 "(2E,4E,6Z,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-tr
imethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
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 "(2E,4E,6Z,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-tr
imethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide"
},
{
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 "(2E,4E,6Z,8E)-N-(4-hydr
oxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen
amide"
},
{
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 "(2E,4E,6Z,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-tr
imethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
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 "(2E,4E,6Z,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-tr
imethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
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 "(2E,4E,6Z,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-tr
imethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8
-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-
5H3,(H,27,29)/b9-6+,16-11+,19-8-,20-18+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AKJHMTWEGVYYSE-WXSOSVMTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 73, 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 "391.251129295"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)NC2=CC=C(C=C2)O)
\C)/C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 493, 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 "391.251129295"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}