PC-Compounds ::= {
{
id {
id cid 57983846
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
22,
3,
5,
7,
8,
4,
23,
24,
6,
25,
26,
9,
10,
9,
27,
28,
29,
30,
31,
32,
33,
34,
35,
11,
36,
12,
37,
13,
14,
38,
39,
40,
15,
41,
16,
42,
17,
43,
18,
19,
44,
45,
46,
20,
47,
21,
48,
22,
49,
50
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 5,
lbottom 36,
right 11,
rtop 37,
rbottom 12,
parity opposite,
type planar
},
planar {
left 12,
ltop 11,
lbottom 13,
right 14,
rtop 41,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 42,
right 16,
rtop 43,
rbottom 17,
parity opposite,
type planar
},
planar {
left 17,
ltop 16,
lbottom 18,
right 19,
rtop 47,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 19,
lbottom 48,
right 21,
rtop 49,
rbottom 22,
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
},
conformers {
{
x {
{ 90622, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 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 },
{ 5269, 10, -3 },
{ 33291, 10, -4 },
{ 5269, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 6135, 10, -3 },
{ 50611, 10, -4 },
{ 7001, 10, -3 },
{ 59081, 10, -4 },
{ 50611, 10, -4 },
{ 52881, 10, -4 },
{ 78671, 10, -4 },
{ 67932, 10, -4 },
{ 87331, 10, -4 },
{ 76592, 10, -4 }
},
y {
{ 55, 10, -1 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ -3134, 10, -3 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ -48923, 10, -4 },
{ -55826, 10, -4 },
{ -5975, 10, -3 },
{ -5975, 10, -3 },
{ -55826, 10, -4 },
{ -48923, 10, -4 },
{ -338, 10, -2 },
{ -4, 10, 0 },
{ -462, 10, -2 },
{ -2824, 10, -3 },
{ -2597, 10, -3 },
{ -3444, 10, -3 },
{ -369, 10, -2 },
{ -219, 10, -2 },
{ -231, 10, -2 },
{ 369, 10, -4 },
{ -19, 10, -2 },
{ -10369, 10, -4 },
{ -81, 10, -2 },
{ 81, 10, -2 },
{ 69, 10, -2 },
{ 30369, 10, -4 },
{ 281, 10, -2 },
{ 19631, 10, -4 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 369, 10, -2 },
{ 531, 10, -2 }
}
}
}
}
},
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 { 549, 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 1
},
{
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 0
},
{
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 '00000371E07820000000000000000000000000000000000000002000
00000000000000000000001A00000000000E00A080020200000000008802285280000000002000
000808000000480800020001000000000080000881830080000F00000000000000000000000000
000000000000000000'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,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dim
ethyl-undeca-2,4,6,8,10-pentaenal"
},
{
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,10E)-11-(6,6-dimethyl-1-cyclohexenyl)-5,9-dim
ethylundeca-2,4,6,8,10-pentaenal"
},
{
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,10E)-11-(6
,6-dimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal"
},
{
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,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dim
ethylundeca-2,4,6,8,10-pentaenal"
},
{
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,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dim
ethyl-undeca-2,4,6,8,10-pentaenal"
},
{
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,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dim
ethyl-undeca-2,4,6,8,10-pentaenal"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H28O/c1-18(10-6-8-17-22)11-9-12-19(2)14-15-20-
13-5-7-16-21(20,3)4/h6,8-15,17H,5,7,16H2,1-4H3/b8-6+,11-9+,15-14+,18-10+,19-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AEFFDBMUCOVJSY-IMACOWKVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 66, 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 "296.214015512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H28O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "296.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=CC=CC=O)C=CC=C(C)C=CC1=CCCCC1(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C(=C\C=C\C=O)/C=C/C=C(\C)/C=C/C1=CCCCC1(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 { 171, 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 "296.214015512"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}