PC-Compounds ::= {
{
id {
id cid 23434927
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
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,
23,
23,
24,
24,
24,
26,
26,
27,
27,
28,
28,
28,
29,
30
},
aid2 {
29,
65,
25,
21,
25,
58,
5,
7,
10,
11,
6,
31,
32,
8,
33,
34,
9,
12,
9,
35,
36,
13,
37,
38,
39,
40,
41,
42,
14,
43,
44,
45,
46,
15,
47,
16,
17,
48,
49,
50,
18,
51,
19,
52,
20,
53,
23,
24,
22,
26,
27,
28,
25,
54,
55,
56,
57,
30,
59,
29,
60,
61,
62,
63,
30,
64
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 7,
lbottom 43,
right 14,
rtop 47,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 16,
right 17,
rtop 51,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 52,
right 19,
rtop 53,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 19,
lbottom 24,
right 23,
rtop 54,
rbottom 25,
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
},
conformers {
{
x {
{ 81962, 10, -4 },
{ 64641, 10, -4 },
{ 81962, 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 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 81962, 10, -4 },
{ 73301, 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 },
{ 6135, 10, -3 },
{ 50611, 10, -4 },
{ 7001, 10, -3 },
{ 78671, 10, -4 },
{ 59081, 10, -4 },
{ 50611, 10, -4 },
{ 52881, 10, -4 },
{ 87331, 10, -4 },
{ 67932, 10, -4 },
{ 95991, 10, -4 },
{ 96182, 10, -4 },
{ 104651, 10, -4 },
{ 102382, 10, -4 },
{ 67932, 10, -4 },
{ 87331, 10, -4 }
},
y {
{ 6595, 10, -3 },
{ 2595, 10, -3 },
{ 2595, 10, -3 },
{ -5405, 10, -3 },
{ -6405, 10, -3 },
{ -6905, 10, -3 },
{ -4905, 10, -3 },
{ -6405, 10, -3 },
{ -5405, 10, -3 },
{ -5405, 10, -3 },
{ -4539, 10, -3 },
{ -3905, 10, -3 },
{ -4905, 10, -3 },
{ -3405, 10, -3 },
{ -2405, 10, -3 },
{ -1905, 10, -3 },
{ -1905, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ 595, 10, -3 },
{ 3595, 10, -3 },
{ 4095, 10, -3 },
{ 1095, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ 4095, 10, -3 },
{ 5095, 10, -3 },
{ 3595, 10, -3 },
{ 5595, 10, -3 },
{ 5095, 10, -3 },
{ -62973, 10, -4 },
{ -69876, 10, -4 },
{ -738, 10, -2 },
{ -738, 10, -2 },
{ -69876, 10, -4 },
{ -62973, 10, -4 },
{ -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 },
{ -13681, 10, -4 },
{ -1595, 10, -3 },
{ -24419, 10, -4 },
{ -2215, 10, -3 },
{ -595, 10, -3 },
{ -715, 10, -3 },
{ 785, 10, -3 },
{ 16319, 10, -4 },
{ 1405, 10, -3 },
{ 5581, 10, -4 },
{ 2285, 10, -3 },
{ 3785, 10, -3 },
{ 5405, 10, -3 },
{ 30581, 10, -4 },
{ 3285, 10, -3 },
{ 41319, 10, -4 },
{ 5405, 10, -3 },
{ 6905, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
21,
22,
26,
27,
29
},
aid2 {
22,
26,
27,
30,
29,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 764, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07A30000000000000000000000000000000000000003040
00000000000000010000001E00100800000E0C81980032C682C002008802255250008200002122
00088800066CC8082622C2919384700864D411C8D907B0C0D00F00400100000200000080020000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-N-(4-hydroxy-2-methyl-phenyl)-3,7-dimethyl-9
-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-N-(4-hydroxy-2-methylphenyl)-3,7-dimethyl-9-
(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-N-(4-hydr
oxy-2-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,
8-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-N-(4-hydroxy-2-methylphenyl)-3,7-dimethyl-9-
(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-N-(2-methyl-4-oxidanyl-phenyl)-
9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-N-(4-hydroxy-2-methyl-phenyl)-3,7-dimethyl-9
-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C27H35NO2/c1-19(12-14-24-21(3)11-8-16-27(24,5)6)9
-7-10-20(2)17-26(30)28-25-15-13-23(29)18-22(25)4/h7,9-10,12-15,17-18,29H,8,11,
16H2,1-6H3,(H,28,30)/b10-7+,14-12+,19-9+,20-17+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NYUMMAPITWZFOC-MNPWCPBLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 76, 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 "405.266779359"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H35NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=C(C=C(C=C2)O)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=C(C=C(C=C2)O
)C)/C)/C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "405.266779359"
}
},
count {
heavy-atom 30,
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
}
}
}