PC-Compounds ::= {
{
id {
id cid 5478003
},
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
},
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,
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,
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,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31
},
aid2 {
31,
3,
5,
8,
9,
4,
32,
33,
6,
34,
35,
7,
10,
7,
36,
37,
11,
38,
39,
40,
41,
42,
43,
12,
44,
45,
46,
47,
13,
48,
14,
15,
49,
50,
51,
16,
52,
17,
53,
18,
54,
19,
20,
55,
56,
57,
21,
58,
22,
59,
23,
60,
24,
61,
25,
26,
27,
62,
63,
64,
65,
28,
66,
29,
67,
30,
31,
68,
69,
70,
71
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 5,
lbottom 44,
right 12,
rtop 48,
rbottom 13,
parity opposite,
type planar
},
planar {
left 13,
ltop 12,
lbottom 14,
right 15,
rtop 52,
rbottom 16,
parity opposite,
type planar
},
planar {
left 16,
ltop 15,
lbottom 53,
right 17,
rtop 54,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 19,
right 20,
rtop 58,
rbottom 21,
parity opposite,
type planar
},
planar {
left 21,
ltop 20,
lbottom 59,
right 22,
rtop 60,
rbottom 23,
parity opposite,
type planar
},
planar {
left 23,
ltop 22,
lbottom 61,
right 24,
rtop 26,
rbottom 25,
parity opposite,
type planar
},
planar {
left 25,
ltop 24,
lbottom 62,
right 27,
rtop 66,
rbottom 28,
parity opposite,
type planar
},
planar {
left 28,
ltop 27,
lbottom 67,
right 29,
rtop 30,
rbottom 31,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 116603, 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 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 99282, 10, -4 },
{ 99282, 10, -4 },
{ 107942, 10, -4 },
{ 116603, 10, -4 },
{ 107942, 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 },
{ 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 },
{ 85252, 10, -4 },
{ 96182, 10, -4 },
{ 104651, 10, -4 },
{ 102382, 10, -4 },
{ 104651, 10, -4 },
{ 93913, 10, -4 },
{ 113503, 10, -4 },
{ 121972, 10, -4 },
{ 119703, 10, -4 },
{ 102573, 10, -4 }
},
y {
{ 775, 10, -2 },
{ -625, 10, -2 },
{ -725, 10, -2 },
{ -775, 10, -2 },
{ -575, 10, -2 },
{ -725, 10, -2 },
{ -625, 10, -2 },
{ -625, 10, -2 },
{ -5384, 10, -3 },
{ -475, 10, -2 },
{ -575, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 475, 10, -2 },
{ 575, 10, -2 },
{ 625, 10, -2 },
{ 575, 10, -2 },
{ 725, 10, -2 },
{ -71423, 10, -4 },
{ -78326, 10, -4 },
{ -8225, 10, -3 },
{ -8225, 10, -3 },
{ -78326, 10, -4 },
{ -71423, 10, -4 },
{ -563, 10, -2 },
{ -625, 10, -2 },
{ -687, 10, -2 },
{ -5074, 10, -3 },
{ -4847, 10, -3 },
{ -5694, 10, -3 },
{ -444, 10, -2 },
{ -62869, 10, -4 },
{ -544, 10, -2 },
{ -52131, 10, -4 },
{ -456, 10, -2 },
{ -22131, 10, -4 },
{ -244, 10, -2 },
{ -32869, 10, -4 },
{ -306, 10, -2 },
{ -144, 10, -2 },
{ -156, 10, -2 },
{ 7869, 10, -4 },
{ 56, 10, -2 },
{ -2869, 10, -4 },
{ -6, 10, -2 },
{ 156, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ 456, 10, -2 },
{ 22131, 10, -4 },
{ 244, 10, -2 },
{ 32869, 10, -4 },
{ 444, 10, -2 },
{ 606, 10, -2 },
{ 52131, 10, -4 },
{ 544, 10, -2 },
{ 62869, 10, -4 },
{ 756, 10, -2 }
}
}
}
}
},
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 { 887, 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 9
},
{
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 '00000371F07820000000000000000000000000000000000000002000
00000000000000000000001A00000000000E00A080020200000000008802285280000000002000
000808010000480800020001000000000080000881830080C00F00000000000000000000000000
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,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,
6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal"
},
{
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,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,
6,6-trimethyl-1-cyclohexenyl)heptadeca-2,4,6,8,10,12,14,16-octaenal"
},
{
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,10E,12E
,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexe
n-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal"
},
{
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,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,
6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal"
},
{
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,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,
6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal"
},
{
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,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,
6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)
15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H
2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DFMMVLFMMAQXHZ-DOKBYWHISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 94, 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 "416.307915895"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H40O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.6"
},
{
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(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=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/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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 171, 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 "416.307915895"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 8,
bond-chiral-def 8,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}