PC-Compounds ::= {
{
id {
id cid 53486379
},
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
},
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,
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,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
23,
29,
64,
23,
24,
59,
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,
18,
47,
48,
49,
50,
19,
51,
52,
20,
53,
54,
21,
22,
55,
56,
57,
23,
58,
25,
26,
27,
60,
28,
61,
29,
62,
29,
63
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 17,
right 16,
rtop 47,
rbottom 18,
parity opposite,
type planar
},
planar {
left 20,
ltop 19,
lbottom 21,
right 22,
rtop 58,
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,
63,
64
},
conformers {
{
x {
{ 64641, 10, -4 },
{ 81962, 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 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 73301, 10, -4 },
{ 90622, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 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 },
{ 6135, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 5386, 10, -3 },
{ 49875, 10, -4 },
{ 66762, 10, -4 },
{ 70747, 10, -4 },
{ 59081, 10, -4 },
{ 50611, 10, -4 },
{ 52881, 10, -4 },
{ 78671, 10, -4 },
{ 87331, 10, -4 },
{ 95991, 10, -4 },
{ 67932, 10, -4 },
{ 95991, 10, -4 },
{ 67932, 10, -4 },
{ 87331, 10, -4 }
},
y {
{ 2595, 10, -3 },
{ 6595, 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 },
{ 1095, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ 3595, 10, -3 },
{ 4095, 10, -3 },
{ 4095, 10, -3 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ 5595, 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 },
{ -2215, 10, -3 },
{ -13681, 10, -4 },
{ -1595, 10, -3 },
{ -24419, 10, -4 },
{ -3224, 10, -4 },
{ -10127, 10, -4 },
{ -9876, 10, -4 },
{ -2973, 10, -4 },
{ 16319, 10, -4 },
{ 1405, 10, -3 },
{ 5581, 10, -4 },
{ 785, 10, -3 },
{ 2285, 10, -3 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 5405, 10, -3 },
{ 5405, 10, -3 },
{ 6905, 10, -3 }
},
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 "2021.10.14"
},
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 { 686, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 "2021.10.14"
},
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 "2021.10.14"
},
value sval "(2E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trime
thylcyclohexen-1-yl)nona-2,6,8-trienamide"
},
{
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,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trime
thyl-1-cyclohexenyl)nona-2,6,8-trienamide"
},
{
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,6E,8E)-N-(4-hydroxyphenyl)
-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienamide"
},
{
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,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trime
thylcyclohexen-1-yl)nona-2,6,8-trienamide"
},
{
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,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trime
thylcyclohexen-1-yl)nona-2,6,8-trienamide"
},
{
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,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trime
thylcyclohexen-1-yl)nona-2,6,8-trienamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H35NO2/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/h8,11-16,18,28H,6-7,9-10,17H2,1-
5H3,(H,27,29)/b16-11+,19-8+,20-18+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PPUMHQXVDSCAGN-LRMUIUMNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 68, 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 "393.266779359"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H35NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "393.6"
},
{
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)(C)C)C=CC(=CCCC(=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 "2021.10.14"
},
value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/CC/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 "2021.10.14"
},
value fval { 493, 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 "393.266779359"
}
},
count {
heavy-atom 29,
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
}
}
}