PC-Compounds ::= {
{
id {
id cid 19816318
},
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
},
element {
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
22,
54,
23,
24,
4,
6,
9,
10,
5,
25,
26,
7,
27,
28,
8,
11,
8,
29,
30,
12,
31,
32,
33,
34,
35,
36,
13,
37,
38,
39,
40,
14,
41,
15,
16,
42,
43,
44,
17,
45,
18,
46,
19,
47,
20,
21,
48,
49,
50,
22,
51,
52,
53,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 6,
lbottom 37,
right 13,
rtop 41,
rbottom 14,
parity opposite,
type planar
},
planar {
left 14,
ltop 13,
lbottom 15,
right 16,
rtop 45,
rbottom 17,
parity opposite,
type planar
},
planar {
left 17,
ltop 16,
lbottom 46,
right 18,
rtop 47,
rbottom 19,
parity opposite,
type planar
},
planar {
left 19,
ltop 18,
lbottom 20,
right 21,
rtop 51,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 68162, 10, -4 },
{ 102191, 10, -4 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ 2486, 10, -3 },
{ 2486, 10, -3 },
{ 3352, 10, -3 },
{ 3352, 10, -3 },
{ 62, 10, -2 },
{ 112, 10, -2 },
{ 2486, 10, -3 },
{ 42181, 10, -4 },
{ 3352, 10, -3 },
{ 3352, 10, -3 },
{ 2486, 10, -3 },
{ 42181, 10, -4 },
{ 42181, 10, -4 },
{ 50841, 10, -4 },
{ 50841, 10, -4 },
{ 42181, 10, -4 },
{ 59501, 10, -4 },
{ 59501, 10, -4 },
{ 110851, 10, -4 },
{ 93531, 10, -4 },
{ 10094, 10, -4 },
{ 1408, 10, -3 },
{ 20875, 10, -4 },
{ 28846, 10, -4 },
{ 35641, 10, -4 },
{ 39626, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 16569, 10, -4 },
{ 81, 10, -2 },
{ 5831, 10, -4 },
{ 19491, 10, -4 },
{ 45281, 10, -4 },
{ 4755, 10, -3 },
{ 39081, 10, -4 },
{ 3889, 10, -3 },
{ 2796, 10, -3 },
{ 19491, 10, -4 },
{ 2176, 10, -3 },
{ 4755, 10, -3 },
{ 36811, 10, -4 },
{ 5621, 10, -3 },
{ 45281, 10, -4 },
{ 36811, 10, -4 },
{ 39081, 10, -4 },
{ 64871, 10, -4 },
{ 57381, 10, -4 },
{ 53396, 10, -4 },
{ 68162, 10, -4 },
{ 113951, 10, -4 },
{ 116221, 10, -4 },
{ 107751, 10, -4 },
{ 96631, 10, -4 },
{ 88162, 10, -4 },
{ 90431, 10, -4 }
},
y {
{ 9975, 10, -3 },
{ 47975, 10, -4 },
{ 1975, 10, -3 },
{ 9749, 10, -4 },
{ 4749, 10, -4 },
{ 2475, 10, -3 },
{ 9749, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 2841, 10, -3 },
{ 3475, 10, -3 },
{ 2475, 10, -3 },
{ 3975, 10, -3 },
{ 4975, 10, -3 },
{ 5475, 10, -3 },
{ 5475, 10, -3 },
{ 6475, 10, -3 },
{ 6975, 10, -3 },
{ 7975, 10, -3 },
{ 8475, 10, -3 },
{ 8475, 10, -3 },
{ 9475, 10, -3 },
{ 52975, 10, -4 },
{ 52975, 10, -4 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 2595, 10, -3 },
{ 1975, 10, -3 },
{ 1355, 10, -3 },
{ 3151, 10, -3 },
{ 33779, 10, -4 },
{ 2531, 10, -3 },
{ 3785, 10, -3 },
{ 1938, 10, -3 },
{ 27849, 10, -4 },
{ 30119, 10, -4 },
{ 3665, 10, -3 },
{ 60119, 10, -4 },
{ 5785, 10, -3 },
{ 4938, 10, -3 },
{ 5165, 10, -3 },
{ 6785, 10, -3 },
{ 6665, 10, -3 },
{ 90119, 10, -4 },
{ 8785, 10, -3 },
{ 7938, 10, -3 },
{ 81649, 10, -4 },
{ 100576, 10, -4 },
{ 93673, 10, -4 },
{ 105949, 10, -4 },
{ 47605, 10, -4 },
{ 56075, 10, -4 },
{ 58344, 10, -4 },
{ 58344, 10, -4 },
{ 56075, 10, -4 },
{ 47605, 10, -4 }
}
}
}
}
},
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 { 499, 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 2
},
{
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 '00000371F07830000000000000000000000000000000000000002000
00000000000000000000001A00000800000E00A080020200000006008002204200000000002000
000808000000080814020001000010000080000890030080C00F00000000000000000000000000
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)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane"
},
{
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)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen
yl)-1-nona-2,4,6,8-tetraenol;methoxymethane"
},
{
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)-3,7-dimethyl-9-(
2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane"
},
{
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)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane"
},
{
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)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane"
},
{
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)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H30O.C2H6O/c1-16(8-6-9-17(2)13-15-21)11-12-19-
18(3)10-7-14-20(19,4)5;1-3-2/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;1-2H3/b9-6+,1
2-11+,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 "WNCRLPJQKMLZDS-FUTAMACOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.271530387"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H36O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.5"
},
{
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(=CCO)C)C.COC"
},
{
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/CO)/C)/C.COC"
},
{
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 { 295, 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 "332.271530387"
}
},
count {
heavy-atom 24,
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 2,
tautomers -1
}
}
}