PC-Compounds ::= {
{
id {
id cid 70678813
},
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,
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
}
},
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,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
28,
3,
5,
8,
9,
4,
29,
30,
6,
31,
32,
7,
10,
7,
33,
34,
11,
35,
36,
37,
38,
39,
40,
12,
41,
42,
43,
44,
13,
45,
14,
15,
46,
47,
48,
16,
49,
17,
50,
18,
51,
19,
20,
52,
53,
54,
21,
55,
22,
56,
23,
57,
24,
58,
25,
26,
59,
60,
61,
27,
62,
28,
63,
64
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 5,
lbottom 41,
right 12,
rtop 45,
rbottom 13,
parity opposite,
type planar
},
planar {
left 13,
ltop 12,
lbottom 14,
right 15,
rtop 16,
rbottom 49,
parity same,
type planar
},
planar {
left 16,
ltop 15,
lbottom 50,
right 17,
rtop 51,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 19,
right 20,
rtop 55,
rbottom 21,
parity opposite,
type planar
},
planar {
left 21,
ltop 20,
lbottom 56,
right 22,
rtop 57,
rbottom 23,
parity opposite,
type planar
},
planar {
left 23,
ltop 22,
lbottom 58,
right 24,
rtop 25,
rbottom 26,
parity same,
type planar
},
planar {
left 26,
ltop 24,
lbottom 62,
right 27,
rtop 63,
rbottom 28,
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 {
{ 159904, 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 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 107942, 10, -4 },
{ 116603, 10, -4 },
{ 125263, 10, -4 },
{ 125263, 10, -4 },
{ 133923, 10, -4 },
{ 142583, 10, -4 },
{ 151244, 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 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 75762, 10, -4 },
{ 81962, 10, -4 },
{ 88162, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 107942, 10, -4 },
{ 116603, 10, -4 },
{ 131463, 10, -4 },
{ 125263, 10, -4 },
{ 119063, 10, -4 },
{ 133923, 10, -4 },
{ 142583, 10, -4 },
{ 151244, 10, -4 }
},
y {
{ 2, 10, 0 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -634, 10, -3 },
{ -0, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ -23923, 10, -4 },
{ -30826, 10, -4 },
{ -3475, 10, -3 },
{ -3475, 10, -3 },
{ -30826, 10, -4 },
{ -23923, 10, -4 },
{ -88, 10, -2 },
{ -15, 10, -1 },
{ -212, 10, -2 },
{ -324, 10, -3 },
{ -97, 10, -3 },
{ -944, 10, -3 },
{ 31, 10, -2 },
{ -15369, 10, -4 },
{ -69, 10, -2 },
{ -4631, 10, -4 },
{ 19, 10, -2 },
{ 25369, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 262, 10, -2 },
{ 88, 10, -2 },
{ 262, 10, -2 },
{ 5, 10, -1 },
{ -12, 10, -2 },
{ 5, 10, -1 },
{ 262, 10, -2 },
{ 88, 10, -2 },
{ 262, 10, -2 },
{ 88, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 88, 10, -2 },
{ 262, 10, -2 },
{ 88, 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 { 771, 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 8
},
{
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 '00000371F07820000000000000000000000000000000000000002000
00000000000000000000001A00000000000E00A080020200000000008802285280000000002000
000808000000480800020001000000000080000881830080C00F00000000000000000000000000
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,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trime
thylcyclohexen-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal"
},
{
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,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trime
thyl-1-cyclohexenyl)pentadeca-2,4,6,8,10,12,14-heptaenal"
},
{
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,12Z
,14E)-4,9,13-trimethyl-15-(2,6,6-trimethylcyclohexen-1-yl)pentadeca
-2,4,6,8,10,12,14-heptaenal"
},
{
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,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trime
thylcyclohexen-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal"
},
{
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,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trime
thylcyclohexen-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal"
},
{
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,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trime
thylcyclohexen-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-
24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8
-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PJEHRCCPERVGEC-OLTPUEGQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 84, 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 "376.276615768"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H36O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.6"
},
{
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=CC=C(C)C=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=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 "376.276615768"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 7,
bond-chiral-def 7,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}