PC-Compounds ::= {
{
id {
id cid 398941
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
11,
12,
13,
14,
7,
8,
9,
11,
7,
8,
10,
12,
13,
25,
14,
26,
27,
28,
29,
30,
31,
32,
17,
18,
15,
16,
17,
19,
18,
20,
33,
34,
21,
22,
35,
23,
24,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 60692, 10, -4 },
{ 60692, 10, -4 },
{ 2, 10, 0 },
{ 35346, 10, -4 },
{ 45346, 10, -4 },
{ 45346, 10, -4 },
{ 35346, 10, -4 },
{ 25346, 10, -4 },
{ 55346, 10, -4 },
{ 29999, 10, -4 },
{ 50693, 10, -4 },
{ 50693, 10, -4 },
{ 29999, 10, -4 },
{ 45554, 10, -4 },
{ 35138, 10, -4 },
{ 35138, 10, -4 },
{ 45554, 10, -4 },
{ 50587, 10, -4 },
{ 30104, 10, -4 },
{ 45621, 10, -4 },
{ 60587, 10, -4 },
{ 35071, 10, -4 },
{ 20104, 10, -4 },
{ 51322, 10, -4 },
{ 2937, 10, -3 },
{ 25346, 10, -4 },
{ 19146, 10, -4 },
{ 25346, 10, -4 },
{ 55346, 10, -4 },
{ 61546, 10, -4 },
{ 55346, 10, -4 },
{ 32017, 10, -4 },
{ 48675, 10, -4 },
{ 53708, 10, -4 },
{ 36304, 10, -4 },
{ 51002, 10, -4 },
{ 42542, 10, -4 },
{ 4024, 10, -3 },
{ 60564, 10, -4 },
{ 66787, 10, -4 },
{ 60611, 10, -4 },
{ 2969, 10, -3 },
{ 3815, 10, -3 },
{ 40452, 10, -4 },
{ 20128, 10, -4 },
{ 13905, 10, -4 },
{ 20081, 10, -4 }
},
y {
{ 13824, 10, -4 },
{ -13824, 10, -4 },
{ 13824, 10, -4 },
{ -13824, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 13939, 10, -4 },
{ -13939, 10, -4 },
{ 13939, 10, -4 },
{ -13939, 10, -4 },
{ 23, 10, -1 },
{ -23, 10, -1 },
{ 23, 10, -1 },
{ -23, 10, -1 },
{ 31641, 10, -4 },
{ -31641, 10, -4 },
{ 4032, 10, -3 },
{ 31602, 10, -4 },
{ -4032, 10, -3 },
{ -31602, 10, -4 },
{ 3349, 10, -4 },
{ -3349, 10, -4 },
{ 112, 10, -2 },
{ 5, 10, -1 },
{ -12, 10, -2 },
{ -112, 10, -2 },
{ -5, 10, -1 },
{ 12, 10, -2 },
{ 28358, 10, -4 },
{ -28358, 10, -4 },
{ 36998, 10, -4 },
{ -31665, 10, -4 },
{ 434, 10, -2 },
{ 45702, 10, -4 },
{ 37241, 10, -4 },
{ 25402, 10, -4 },
{ 31579, 10, -4 },
{ 37802, 10, -4 },
{ -434, 10, -2 },
{ -45702, 10, -4 },
{ -37241, 10, -4 },
{ -25402, 10, -4 },
{ -31579, 10, -4 },
{ -37802, 10, -4 }
}
}
}
}
},
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 { 684, 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 4
},
{
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 2
},
{
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 '00000371E07838000000000000000000000000006000000000002040
00000000102000000000001A00000000000F048080000200000000008802A05200000000002000
00000801000048000012000100000000008000080183098AC0AF80000000000000000000000000
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 "3,7-diisopropyl-4b,8b-dimethyl-4a,8a-dihydrobiphenylene-1,
4,5,8-tetrone"
},
{
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 "4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylen
e-1,4,5,8-tetrone"
},
{
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 "4b,8b-dimethyl-3,7-di(propan-2-yl)-4a
,8a-dihydrobiphenylene-1,4,5,8-tetrone"
},
{
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 "4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylen
e-1,4,5,8-tetrone"
},
{
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 "4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylen
e-1,4,5,8-tetrone"
},
{
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 "3,7-diisopropyl-4b,8b-dimethyl-4a,8a-dihydrobiphenylene-1,
4,5,8-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H24O4/c1-9(2)11-7-13(21)19(5)17(15(11)23)20(6)
14(22)8-12(10(3)4)16(24)18(19)20/h7-10,17-18H,1-6H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FPRGRROJPRIHJP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 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 "328.16745924"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H24O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "328.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1=CC(=O)C2(C(C1=O)C3(C2C(=O)C(=CC3=O)C(C)C)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 "CC(C)C1=CC(=O)C2(C(C1=O)C3(C2C(=O)C(=CC3=O)C(C)C)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 { 683, 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 "328.16745924"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}