PC-Compounds ::= {
{
id {
id cid 9822120
},
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
},
element {
o,
o,
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,
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,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
23,
59,
24,
64,
25,
65,
5,
7,
10,
11,
6,
30,
31,
8,
32,
33,
9,
12,
9,
34,
35,
13,
36,
37,
38,
39,
40,
41,
14,
42,
43,
44,
45,
15,
46,
16,
17,
47,
48,
49,
18,
50,
19,
51,
20,
52,
21,
22,
53,
54,
55,
23,
56,
57,
58,
26,
28,
27,
29,
27,
60,
61,
29,
62,
63
},
order {
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 12,
ltop 7,
lbottom 42,
right 14,
rtop 46,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 16,
right 17,
rtop 50,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 51,
right 19,
rtop 52,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 19,
lbottom 21,
right 22,
rtop 56,
rbottom 23,
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,
65
},
conformers {
{
x {
{ 116221, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 64259, 10, -4 },
{ 64259, 10, -4 },
{ 7292, 10, -3 },
{ 7292, 10, -3 },
{ 8158, 10, -3 },
{ 8158, 10, -3 },
{ 54259, 10, -4 },
{ 59259, 10, -4 },
{ 7292, 10, -3 },
{ 9024, 10, -3 },
{ 8158, 10, -3 },
{ 8158, 10, -3 },
{ 7292, 10, -3 },
{ 9024, 10, -3 },
{ 9024, 10, -3 },
{ 989, 10, -2 },
{ 989, 10, -2 },
{ 9024, 10, -3 },
{ 107561, 10, -4 },
{ 107561, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 58153, 10, -4 },
{ 62139, 10, -4 },
{ 68934, 10, -4 },
{ 76905, 10, -4 },
{ 837, 10, -2 },
{ 87686, 10, -4 },
{ 54259, 10, -4 },
{ 48059, 10, -4 },
{ 54259, 10, -4 },
{ 64629, 10, -4 },
{ 56159, 10, -4 },
{ 5389, 10, -3 },
{ 6755, 10, -3 },
{ 9334, 10, -3 },
{ 95609, 10, -4 },
{ 8714, 10, -3 },
{ 86949, 10, -4 },
{ 7602, 10, -3 },
{ 6755, 10, -3 },
{ 6982, 10, -3 },
{ 95609, 10, -4 },
{ 84871, 10, -4 },
{ 10427, 10, -3 },
{ 9334, 10, -3 },
{ 84871, 10, -4 },
{ 8714, 10, -3 },
{ 11293, 10, -3 },
{ 10544, 10, -3 },
{ 101455, 10, -4 },
{ 116221, 10, -4 },
{ 28059, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 19399, 10, -4 },
{ 866, 10, -3 }
},
y {
{ 9975, 10, -3 },
{ 72975, 10, -4 },
{ 32975, 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 },
{ 62975, 10, -4 },
{ 42975, 10, -4 },
{ 57975, 10, -4 },
{ 47975, 10, -4 },
{ 57975, 10, -4 },
{ 47975, 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 },
{ 61075, 10, -4 },
{ 44875, 10, -4 },
{ 61075, 10, -4 },
{ 44875, 10, -4 },
{ 76075, 10, -4 },
{ 29875, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
24,
25,
25,
26,
28
},
aid2 {
26,
28,
27,
29,
27,
29
}
}
}
}
}
},
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 { 551, 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 3
},
{
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 3
},
{
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 5
},
{
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 '00000371F07830000000000000000000000000000000000000003040
00000000000000010000001A00000800000E04A090023206800002008002204200000200002020
0008880006088808362282111280700024C011089807C0C0C00F01000000000000000200000000
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 "benzene-1,4-diol;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trime
thylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol"
},
{
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 "benzene-1,4-diol;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trime
thyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol"
},
{
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 "benzene-1,4-diol;(2E,4E,6E,8E)
-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol"
},
{
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 "benzene-1,4-diol;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trime
thylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol"
},
{
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 "benzene-1,4-diol;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trime
thylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol"
},
{
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)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;hydroquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H30O.C6H6O2/c1-16(8-6-9-17(2)13-15-21)11-12-19
-18(3)10-7-14-20(19,4)5;7-5-1-2-6(8)4-3-5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;
1-4,7-8H/b9-6+,12-11+,16-8+,17-13+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HMPARDRYVZEOPS-FUTAMACOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.26644501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H36O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.6"
},
{
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(=CCO)C)C.C1=CC(=CC=C1O)O"
},
{
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/CO)/C)/C.C1=CC(=CC=C1
O)O"
},
{
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 { 607, 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 "396.26644501"
}
},
count {
heavy-atom 29,
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
}
}
}