PC-Compounds ::= {
{
id {
id cid 6443539
},
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,
68,
69,
70,
71,
72
},
element {
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
18,
31,
3,
5,
8,
9,
4,
34,
35,
6,
36,
37,
7,
10,
7,
38,
39,
11,
40,
41,
42,
43,
44,
45,
12,
46,
47,
48,
49,
13,
50,
14,
15,
51,
52,
53,
16,
54,
25,
56,
18,
19,
21,
22,
55,
20,
23,
24,
27,
26,
57,
58,
59,
60,
28,
61,
26,
62,
29,
63,
64,
30,
65,
30,
66,
32,
33,
67,
32,
68,
69,
70,
71,
72
},
order {
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 1,
top 17,
bottom 22,
below 55,
parity any,
type tetrahedral
},
planar {
left 10,
ltop 5,
lbottom 46,
right 12,
rtop 50,
rbottom 13,
parity opposite,
type planar
},
planar {
left 13,
ltop 12,
lbottom 14,
right 15,
rtop 54,
rbottom 16,
parity opposite,
type planar
},
planar {
left 16,
ltop 15,
lbottom 56,
right 25,
rtop 63,
rbottom 29,
parity opposite,
type planar
},
planar {
left 29,
ltop 25,
lbottom 33,
right 32,
rtop 69,
rbottom 31,
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,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 4232, 10, -3 },
{ 4732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 106882, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 106882, 10, -4 },
{ 115942, 10, -4 },
{ 71962, 10, -4 },
{ 115942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 36951, 10, -4 },
{ 4542, 10, -3 },
{ 4769, 10, -3 },
{ 4732, 10, -3 },
{ 5352, 10, -3 },
{ 4732, 10, -3 },
{ 5135, 10, -3 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 40611, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 49272, 10, -4 },
{ 89282, 10, -4 },
{ 68671, 10, -4 },
{ 75252, 10, -4 },
{ 94842, 10, -4 },
{ 103312, 10, -4 },
{ 101042, 10, -4 },
{ 10681, 10, -3 },
{ 89282, 10, -4 },
{ 57932, 10, -4 },
{ 75252, 10, -4 },
{ 10681, 10, -3 },
{ 1213, 10, -2 },
{ 1213, 10, -2 },
{ 85991, 10, -4 },
{ 66592, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 }
},
y {
{ 29157, 10, -4 },
{ -55843, 10, -4 },
{ -60843, 10, -4 },
{ -55843, 10, -4 },
{ -45843, 10, -4 },
{ -45843, 10, -4 },
{ -40843, 10, -4 },
{ -64503, 10, -4 },
{ -55843, 10, -4 },
{ -40843, 10, -4 },
{ -30843, 10, -4 },
{ -30843, 10, -4 },
{ -25843, 10, -4 },
{ -30843, 10, -4 },
{ -15843, 10, -4 },
{ -10843, 10, -4 },
{ 44157, 10, -4 },
{ 34157, 10, -4 },
{ 49157, 10, -4 },
{ 59157, 10, -4 },
{ 49157, 10, -4 },
{ 29157, 10, -4 },
{ 4381, 10, -3 },
{ 64157, 10, -4 },
{ -843, 10, -4 },
{ 59157, 10, -4 },
{ 64503, 10, -4 },
{ 48949, 10, -4 },
{ 4157, 10, -4 },
{ 59365, 10, -4 },
{ 19157, 10, -4 },
{ 14157, 10, -4 },
{ -843, 10, -4 },
{ -65593, 10, -4 },
{ -65593, 10, -4 },
{ -54767, 10, -4 },
{ -61669, 10, -4 },
{ -40017, 10, -4 },
{ -4692, 10, -3 },
{ -67603, 10, -4 },
{ -69873, 10, -4 },
{ -61403, 10, -4 },
{ -62043, 10, -4 },
{ -55843, 10, -4 },
{ -49643, 10, -4 },
{ -43943, 10, -4 },
{ -30843, 10, -4 },
{ -24643, 10, -4 },
{ -30843, 10, -4 },
{ -27743, 10, -4 },
{ -36212, 10, -4 },
{ -33943, 10, -4 },
{ -25474, 10, -4 },
{ -12743, 10, -4 },
{ 27957, 10, -4 },
{ -13943, 10, -4 },
{ 46057, 10, -4 },
{ 23788, 10, -4 },
{ 26057, 10, -4 },
{ 34526, 10, -4 },
{ 37611, 10, -4 },
{ 70357, 10, -4 },
{ 2257, 10, -4 },
{ 62257, 10, -4 },
{ 70703, 10, -4 },
{ 45828, 10, -4 },
{ 62486, 10, -4 },
{ 16057, 10, -4 },
{ 17257, 10, -4 },
{ -6213, 10, -4 },
{ -3943, 10, -4 },
{ 4526, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
19,
19,
20,
20,
21,
23,
24,
27,
28
},
aid2 {
19,
21,
22,
20,
23,
24,
27,
26,
28,
26,
30,
30
}
}
}
}
}
},
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 { 829, 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 1
},
{
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 0
},
{
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 '00000371F07E00000000000000000000000000000000000000003060
80000000000000C15000001C00000000000E28C118043200C2000000A002306304008200002000
000888001004980820228091118020006080000888071080C00F80000200001000000000040000
200000000000000000'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)-3,7-dimethyl-N-[1-(1-naphthyl)ethyl]-9-(2,6,
6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine"
},
{
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)-3,7-dimethyl-N-[1-(1-naphthalenyl)ethyl]-9-(
2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenimine"
},
{
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)-3,7-dimethyl-
N-(1-naphthalen-1-ylethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-
tetraen-1-imine"
},
{
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)-3,7-dimethyl-N-(1-naphthalen-1-ylethyl)-9-(2
,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine"
},
{
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)-3,7-dimethyl-N-(1-naphthalen-1-ylethyl)-9-(2
,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine"
},
{
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)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1
-yl)nona-2,4,6,8-tetraenylidene]-[1-(1-naphthyl)ethyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H39N/c1-24(19-20-31-26(3)14-11-22-32(31,5)6)12
-9-13-25(2)21-23-33-27(4)29-18-10-16-28-15-7-8-17-30(28)29/h7-10,12-13,15-21,2
3,27H,11,14,22H2,1-6H3/b13-9+,20-19+,24-12+,25-21+,33-23?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WWACUFYULMWTQT-UGFGLPJRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 93, 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 "437.308250248"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H39N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "437.7"
},
{
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(=CC=CC(=CC=NC(C)C2=CC=CC3=CC=CC=C32
)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/C=C/C(=C/C=NC(C)C2=CC=CC3=CC=C
C=C32)/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 { 124, 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 "437.308250248"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}