PC-Compounds ::= {
{
id {
id cid 59966036
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
17,
57,
3,
4,
8,
9,
5,
24,
25,
6,
10,
7,
26,
27,
7,
11,
12,
28,
29,
30,
31,
32,
33,
13,
34,
35,
36,
37,
38,
39,
40,
14,
41,
15,
16,
42,
43,
44,
19,
45,
18,
20,
46,
21,
22,
21,
47,
23,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 1,
top 18,
bottom 20,
below 46,
parity any,
type tetrahedral
},
planar {
left 4,
ltop 2,
lbottom 6,
right 10,
rtop 34,
rbottom 13,
parity opposite,
type planar
},
planar {
left 13,
ltop 10,
lbottom 41,
right 14,
rtop 15,
rbottom 16,
parity same,
type planar
},
planar {
left 16,
ltop 14,
lbottom 45,
right 19,
rtop 47,
rbottom 21,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 22,
right 21,
rtop 50,
rbottom 19,
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
},
conformers {
{
x {
{ 73301, 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 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 81962, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 90622, 10, -4 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 34675, 10, -4 },
{ 42646, 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 },
{ 52881, 10, -4 },
{ 6135, 10, -3 },
{ 59081, 10, -4 },
{ 5269, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 6135, 10, -3 },
{ 78671, 10, -4 },
{ 50611, 10, -4 },
{ 77976, 10, -4 },
{ 85947, 10, -4 },
{ 7001, 10, -3 },
{ 59081, 10, -4 },
{ 50611, 10, -4 },
{ 52881, 10, -4 },
{ 93722, 10, -4 },
{ 95991, 10, -4 },
{ 87522, 10, -4 },
{ 78671, 10, -4 }
},
y {
{ 4345, 10, -3 },
{ -3155, 10, -3 },
{ -4155, 10, -3 },
{ -2655, 10, -3 },
{ -4655, 10, -3 },
{ -3155, 10, -3 },
{ -4155, 10, -3 },
{ -3155, 10, -3 },
{ -2289, 10, -3 },
{ -1655, 10, -3 },
{ -2655, 10, -3 },
{ -4655, 10, -3 },
{ -1155, 10, -3 },
{ -155, 10, -3 },
{ 345, 10, -3 },
{ 345, 10, -3 },
{ 3345, 10, -3 },
{ 2845, 10, -3 },
{ 1345, 10, -3 },
{ 2845, 10, -3 },
{ 1845, 10, -3 },
{ 3345, 10, -3 },
{ 3345, 10, -3 },
{ -40473, 10, -4 },
{ -47376, 10, -4 },
{ -513, 10, -2 },
{ -513, 10, -2 },
{ -2535, 10, -3 },
{ -3155, 10, -3 },
{ -3775, 10, -3 },
{ -1979, 10, -3 },
{ -1752, 10, -3 },
{ -2599, 10, -3 },
{ -1345, 10, -3 },
{ -31919, 10, -4 },
{ -2345, 10, -3 },
{ -21181, 10, -4 },
{ -51919, 10, -4 },
{ -4965, 10, -3 },
{ -41181, 10, -4 },
{ -1465, 10, -3 },
{ 8819, 10, -4 },
{ 655, 10, -3 },
{ -1919, 10, -4 },
{ 35, 10, -3 },
{ 3655, 10, -3 },
{ 1655, 10, -3 },
{ 237, 10, -2 },
{ 237, 10, -2 },
{ 1535, 10, -3 },
{ 38819, 10, -4 },
{ 3655, 10, -3 },
{ 28081, 10, -4 },
{ 28081, 10, -4 },
{ 3655, 10, -3 },
{ 38819, 10, -4 },
{ 4655, 10, -3 }
},
style {
annotation {
wavy
},
aid1 {
17
},
aid2 {
1
}
}
}
}
}
},
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 { 565, 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 1
},
{
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 '00000371F07820000000000000000000000000000000000000002000
00000000000000000000001A00000800000E14A080020200000002008002204200000000002000
000808000000080814020001000050000080000890030080800F00000000000000000000000000
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 "(4E,6E,8E,10Z)-4,8-dimethyl-10-(2,3,6,6-tetramethylcyclohe
x-2-en-1-ylidene)deca-4,6,8-trien-3-ol"
},
{
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 "(4E,6E,8E,10Z)-4,8-dimethyl-10-(2,3,6,6-tetramethyl-1-cycl
ohex-2-enylidene)-3-deca-4,6,8-trienol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E,6E,8E,10Z)-4,8-dimethyl-10
-(2,3,6,6-tetramethylcyclohex-2-en-1-ylidene)deca-4,6,8-trien-3-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E,6E,8E,10Z)-4,8-dimethyl-10-(2,3,6,6-tetramethylcyclohe
x-2-en-1-ylidene)deca-4,6,8-trien-3-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E,6E,8E,10Z)-4,8-dimethyl-10-(2,3,6,6-tetramethylcyclohe
x-2-en-1-ylidene)deca-4,6,8-trien-3-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E,6E,8E,10Z)-4,8-dimethyl-10-(2,3,6,6-tetramethylcyclohe
x-2-en-1-ylidene)deca-4,6,8-trien-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H34O/c1-8-21(23)18(4)11-9-10-16(2)12-13-20-19(
5)17(3)14-15-22(20,6)7/h9-13,21,23H,8,14-15H2,1-7H3/b10-9+,16-12+,18-11+,20-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QYQWYVMCVBVRQW-MTLORSBJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 61, 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 "314.260965704"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H34O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "314.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C(=CC=CC(=CC=C1C(=C(CCC1(C)C)C)C)C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(/C(=C/C=C/C(=C/C=C/1\C(=C(CCC1(C)C)C)C)/C)/C)O"
},
{
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 { 202, 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 "314.260965704"
}
},
count {
heavy-atom 23,
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
}
}
}