PC-Compounds ::= {
{
id {
id cid 12227269
},
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
},
element {
o,
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,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21
},
aid2 {
21,
3,
5,
8,
9,
4,
22,
23,
6,
24,
25,
7,
10,
7,
26,
27,
11,
28,
29,
30,
31,
32,
33,
12,
34,
35,
36,
37,
13,
38,
14,
15,
39,
40,
41,
16,
42,
17,
43,
18,
44,
19,
20,
45,
46,
47,
21,
48,
49
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 5,
lbottom 34,
right 12,
rtop 13,
rbottom 38,
parity same,
type planar
},
planar {
left 13,
ltop 12,
lbottom 14,
right 15,
rtop 42,
rbottom 16,
parity opposite,
type planar
},
planar {
left 16,
ltop 15,
lbottom 43,
right 17,
rtop 18,
rbottom 44,
parity same,
type planar
},
planar {
left 18,
ltop 17,
lbottom 19,
right 20,
rtop 21,
rbottom 48,
parity same,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 71961, 10, -4 },
{ 75622, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 66962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 68862, 10, -4 },
{ 66591, 10, -4 },
{ 7506, 10, -3 },
{ 80991, 10, -4 },
{ 72522, 10, -4 },
{ 70252, 10, -4 },
{ 94651, 10, -4 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 },
{ 80622, 10, -4 },
{ 61593, 10, -4 },
{ 63863, 10, -4 },
{ 72332, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 }
},
y {
{ 219, 10, -2 },
{ -131, 10, -2 },
{ -231, 10, -2 },
{ -281, 10, -2 },
{ -81, 10, -2 },
{ -231, 10, -2 },
{ -131, 10, -2 },
{ -18099, 10, -4 },
{ -444, 10, -3 },
{ 19, 10, -2 },
{ -81, 10, -2 },
{ 69, 10, -2 },
{ 19, 10, -2 },
{ -6761, 10, -4 },
{ 69, 10, -2 },
{ 19, 10, -2 },
{ 69, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ -22023, 10, -4 },
{ -28926, 10, -4 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ -28926, 10, -4 },
{ -22023, 10, -4 },
{ -1273, 10, -3 },
{ -21199, 10, -4 },
{ -23469, 10, -4 },
{ -134, 10, -3 },
{ 93, 10, -3 },
{ -754, 10, -3 },
{ 5, 10, -1 },
{ -13469, 10, -4 },
{ -5, 10, -1 },
{ -2731, 10, -4 },
{ 131, 10, -2 },
{ -3661, 10, -4 },
{ -1213, 10, -3 },
{ -986, 10, -3 },
{ 131, 10, -2 },
{ -43, 10, -2 },
{ 38, 10, -2 },
{ 16531, 10, -4 },
{ 25, 10, -1 },
{ 27269, 10, -4 },
{ 281, 10, -2 },
{ 107, 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 { 522, 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 5
},
{
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
000808000000480800020001000000000080000881030080C00F00000000000000000000000000
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 "(2Z,4Z,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraenal"
},
{
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 "(2Z,4Z,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen
yl)nona-2,4,6,8-tetraenal"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,4Z,6E,8Z)-3,7-dimethyl-9-(
2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,4Z,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraenal"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,4Z,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraenal"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,4Z,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraenal"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)1
0-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11-,16-8+,17-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NCYCYZXNIZJOKI-JRFASXFTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 62, 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 "284.214015512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H28O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.4"
},
{
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)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)/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 "284.214015512"
}
},
count {
heavy-atom 21,
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
}
}
}