PC-Compounds ::= {
{
id {
id cid 6437838
},
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,
63,
64,
65,
66,
67
},
element {
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
7,
46,
24,
29,
25,
30,
23,
12,
24,
52,
7,
8,
10,
31,
9,
32,
11,
33,
14,
16,
34,
35,
36,
18,
22,
13,
19,
20,
37,
38,
39,
40,
41,
17,
21,
42,
43,
27,
44,
20,
26,
21,
45,
23,
28,
47,
48,
49,
50,
51,
25,
25,
53,
54,
55,
59,
60,
61,
56,
57,
58,
62,
63,
64,
65,
66,
67
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 9,
bottom 6,
below 32,
parity counterclockwise,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 33,
right 11,
rtop 22,
rbottom 18,
parity opposite,
type planar
},
planar {
left 9,
ltop 7,
lbottom 14,
right 16,
rtop 44,
rbottom 27,
parity opposite,
type planar
},
planar {
left 17,
ltop 15,
lbottom 26,
right 20,
rtop 47,
rbottom 13,
parity opposite,
type planar
},
planar {
left 18,
ltop 11,
lbottom 45,
right 21,
rtop 48,
rbottom 15,
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,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 92573, 10, -4 },
{ 83913, 10, -4 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 101233, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 },
{ 45981, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ -45, 10, -1 },
{ 3, 10, 0 },
{ 5, 10, 0 },
{ 6, 10, 0 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -45, 10, -1 },
{ -25, 10, -1 },
{ -15, 10, -1 },
{ 35, 10, -1 },
{ 3, 10, 0 },
{ -4, 10, 0 },
{ 5, 10, -1 },
{ -55, 10, -1 },
{ 15, 10, -1 },
{ -1, 10, 0 },
{ 45, 10, -1 },
{ 2, 10, 0 },
{ 0, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 2, 10, 0 },
{ -6, 10, 0 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 6, 10, 0 },
{ -238, 10, -2 },
{ -369, 10, -2 },
{ -281, 10, -2 },
{ -30369, 10, -4 },
{ -219, 10, -2 },
{ -19631, 10, -4 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ -45369, 10, -4 },
{ -369, 10, -2 },
{ -34631, 10, -4 },
{ 6077, 10, -4 },
{ -826, 10, -4 },
{ -581, 10, -2 },
{ -131, 10, -2 },
{ -512, 10, -2 },
{ 169, 10, -2 },
{ 31, 10, -2 },
{ -15369, 10, -4 },
{ -69, 10, -2 },
{ -4631, 10, -4 },
{ 238, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 25369, 10, -4 },
{ 44631, 10, -4 },
{ 531, 10, -2 },
{ 55369, 10, -4 },
{ -65369, 10, -4 },
{ -631, 10, -2 },
{ -54631, 10, -4 },
{ 40369, 10, -4 },
{ 381, 10, -2 },
{ 29631, 10, -4 },
{ 6, 10, 0 },
{ 662, 10, -2 },
{ 6, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
12,
19,
23,
24
},
aid2 {
12,
24,
10,
1,
19,
23,
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 { 809, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 10
},
{
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 '00000371F07A38000000000000000000000000000000000000002000
00000000000000000000001E00100800000D1CA18002020002C006008802A45240020008002020
0008080140004908140200010404500004D0000891420000000C00000000000000000000000000
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 "2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyl-t
rideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-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 "2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltr
ideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one"
},
{
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 "2-[(2E,5E,7E,9R,10R,11<
I>E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimeth
oxy-3-methyl-1H-pyridin-4-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 "2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltr
ideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-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 "2,3-dimethoxy-5-methyl-6-[(2E,5E,7E,9R,10R,11E)-3,7,9,11-t
etramethyl-10-oxidanyl-trideca-2,5,7,11-tetraenyl]-1H-pyridin-4-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 "2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyl-t
rideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-4-pyridone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-1
6(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2
,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BBLGCDSLCDDALX-LKGBESRRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 61, 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 "415.27225866"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H37NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "415.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=C(C)C(C(C)C=C(C)C=CCC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(
=C(N1)OC)OC)C)/C)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 { 678, 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 "415.27225866"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}