PC-Compounds ::= {
{
id {
id cid 58787798
},
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
},
element {
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,
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,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
12,
27,
55,
28,
21,
28,
51,
6,
7,
9,
10,
8,
29,
30,
11,
13,
12,
31,
32,
33,
34,
35,
36,
37,
38,
12,
14,
15,
39,
40,
41,
42,
16,
43,
17,
44,
18,
45,
19,
46,
20,
47,
24,
48,
22,
23,
25,
49,
26,
50,
28,
52,
27,
53,
27,
54
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 7,
lbottom 39,
right 15,
rtop 43,
rbottom 16,
parity opposite,
type planar
},
planar {
left 16,
ltop 15,
lbottom 44,
right 17,
rtop 45,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 46,
right 19,
rtop 47,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 19,
lbottom 48,
right 24,
rtop 52,
rbottom 28,
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
},
conformers {
{
x {
{ 55981, 10, -4 },
{ 81962, 10, -4 },
{ 64641, 10, -4 },
{ 81962, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 90622, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 73301, 10, -4 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 34675, 10, -4 },
{ 42646, 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 },
{ 41951, 10, -4 },
{ 6135, 10, -3 },
{ 50611, 10, -4 },
{ 7001, 10, -3 },
{ 59272, 10, -4 },
{ 95991, 10, -4 },
{ 67932, 10, -4 },
{ 87331, 10, -4 },
{ 78671, 10, -4 },
{ 95991, 10, -4 },
{ 67932, 10, -4 },
{ 87331, 10, -4 }
},
y {
{ -6905, 10, -3 },
{ 6595, 10, -3 },
{ 2595, 10, -3 },
{ 2595, 10, -3 },
{ -5405, 10, -3 },
{ -6405, 10, -3 },
{ -4905, 10, -3 },
{ -6905, 10, -3 },
{ -5405, 10, -3 },
{ -4539, 10, -3 },
{ -5405, 10, -3 },
{ -6405, 10, -3 },
{ -3905, 10, -3 },
{ -4905, 10, -3 },
{ -3405, 10, -3 },
{ -2405, 10, -3 },
{ -1905, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ 595, 10, -3 },
{ 3595, 10, -3 },
{ 4095, 10, -3 },
{ 4095, 10, -3 },
{ 1095, 10, -3 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ 5595, 10, -3 },
{ 2095, 10, -3 },
{ -62973, 10, -4 },
{ -69876, 10, -4 },
{ -738, 10, -2 },
{ -738, 10, -2 },
{ -4785, 10, -3 },
{ -5405, 10, -3 },
{ -6025, 10, -3 },
{ -4229, 10, -3 },
{ -4002, 10, -3 },
{ -4849, 10, -3 },
{ -3595, 10, -3 },
{ -54419, 10, -4 },
{ -4595, 10, -3 },
{ -43681, 10, -4 },
{ -3715, 10, -3 },
{ -2095, 10, -3 },
{ -2215, 10, -3 },
{ -595, 10, -3 },
{ -715, 10, -3 },
{ 905, 10, -3 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 2285, 10, -3 },
{ 785, 10, -3 },
{ 5405, 10, -3 },
{ 5405, 10, -3 },
{ 6905, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
21,
22,
23,
25,
26
},
aid2 {
22,
23,
25,
26,
27,
27
}
}
}
}
}
},
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 { 714, 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 3
},
{
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 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 "2021.10.14"
},
value binary '00000371E07A30000000000000000000000000000000000000003040
00000000000000010000001E00100800000E0C81900032C682C002008802A55250008200002122
00088801066CC8082632C2919384700864D411C8D987B8C8C00F00400000000000000080000000
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 "(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(2,6,6-trimethyl-3-oxo
-cyclohexen-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 "2021.10.14"
},
value sval "(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(2,6,6-trimethyl-3-oxo
-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 "2021.10.14"
},
value sval "(2E,4E,6E,8E)-N-(4-hydr
oxyphenyl)-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
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 "(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(2,6,6-trimethyl-3-oxo
cyclohexen-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 "2021.10.14"
},
value sval "(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(2,6,6-trimethyl-3-oxi
danylidene-cyclohexen-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 "2021.10.14"
},
value sval "(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(3-keto-2,6,6-trimethy
l-cyclohexen-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 "2021.10.14"
},
value sval "InChI=1S/C24H27NO3/c1-18-21(24(2,3)17-16-22(18)27)10-8-6-4
-5-7-9-11-23(28)25-19-12-14-20(26)15-13-19/h4-15,26H,16-17H2,1-3H3,(H,25,28)/b
6-4+,7-5+,10-8+,11-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BLJARGQLZJXSER-LOVBCJNSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "377.19909372"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H27NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "377.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(CCC1=O)(C)C)C=CC=CC=CC=CC(=O)NC2=CC=C(C=C2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(CCC1=O)(C)C)/C=C/C=C/C=C/C=C/C(=O)NC2=CC=C(C=C2)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 { 664, 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 "377.19909372"
}
},
count {
heavy-atom 28,
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
}
}
}