PC-Compounds ::= {
{
id {
id cid 442009
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
11,
15,
15,
18,
43,
21,
44,
6,
7,
8,
25,
9,
12,
15,
10,
16,
17,
11,
26,
27,
13,
28,
29,
13,
30,
31,
14,
32,
14,
18,
33,
34,
19,
35,
36,
37,
38,
39,
40,
21,
20,
41,
21,
22,
23,
24,
42,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 7,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 12,
bottom 9,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 8,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 59981, 10, -4 },
{ 5291, 10, -3 },
{ 46497, 10, -4 },
{ 2868, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81741, 10, -4 },
{ 72641, 10, -4 },
{ 6382, 10, -3 },
{ 81821, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 728, 10, -2 },
{ 5532, 10, -3 },
{ 59981, 10, -4 },
{ 9174, 10, -3 },
{ 8664, 10, -3 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2868, 10, -3 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 80002, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 57729, 10, -4 },
{ 6164, 10, -3 },
{ 83957, 10, -4 },
{ 87922, 10, -4 },
{ 63981, 10, -4 },
{ 68791, 10, -4 },
{ 76774, 10, -4 },
{ 91812, 10, -4 },
{ 9794, 10, -3 },
{ 91669, 10, -4 },
{ 92045, 10, -4 },
{ 89678, 10, -4 },
{ 81236, 10, -4 },
{ 46453, 10, -4 },
{ 23322, 10, -4 },
{ 41164, 10, -4 },
{ 28703, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 }
},
y {
{ 6726, 10, -4 },
{ -8345, 10, -4 },
{ -1762, 10, -3 },
{ -7516, 10, -4 },
{ -2274, 10, -4 },
{ -7274, 10, -4 },
{ -7343, 10, -4 },
{ 7726, 10, -4 },
{ -1769, 10, -3 },
{ -17759, 10, -4 },
{ 12726, 10, -4 },
{ -2274, 10, -4 },
{ -22967, 10, -4 },
{ 7726, 10, -4 },
{ -1274, 10, -4 },
{ -7227, 10, -4 },
{ 1375, 10, -4 },
{ -7621, 10, -4 },
{ 13072, 10, -4 },
{ 7934, 10, -4 },
{ -2483, 10, -4 },
{ 12967, 10, -4 },
{ 22967, 10, -4 },
{ 8001, 10, -4 },
{ 1976, 10, -4 },
{ 6649, 10, -4 },
{ 13552, 10, -4 },
{ -16534, 10, -4 },
{ -23494, 10, -4 },
{ -2358, 10, -3 },
{ -16651, 10, -4 },
{ 21226, 10, -4 },
{ -27696, 10, -4 },
{ -27727, 10, -4 },
{ -13427, 10, -4 },
{ -7156, 10, -4 },
{ -1028, 10, -4 },
{ -1663, 10, -4 },
{ 6779, 10, -4 },
{ 4412, 10, -4 },
{ 19272, 10, -4 },
{ 16088, 10, -4 },
{ -20782, 10, -4 },
{ -13716, 10, -4 },
{ 22943, 10, -4 },
{ 29167, 10, -4 },
{ 22991, 10, -4 },
{ 13382, 10, -4 },
{ 4921, 10, -4 },
{ 2619, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
11,
12,
12,
14,
18,
19,
20
},
aid2 {
25,
9,
32,
14,
18,
19,
21,
20,
21
}
}
}
}
}
},
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 { 542, 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 2
},
{
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 1
},
{
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 '00000371E07838000000000000000000000000000000000000003468
C1020000000000D10000001A00000800000F14A09802320E80000600880220D208000200002020
0000880104888809263282351A82700124C01109B807CAECFCCFE000030000184000C000060000
308000000000000000'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 "(1R,8S,10S)-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-ox
atetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one"
},
{
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 "(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-
oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one"
},
{
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 "(1R,8S,10S)-3,4-dihydroxy-11,11-dimet
hyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexa
deca-2,4,6-trien-15-one"
},
{
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 "(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-
oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one"
},
{
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 "(1R,8S,10S)-11,11-dimethyl-3,4-bis(oxidanyl)-5-propan-2-yl
-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one"
},
{
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 "(1R,8S,10S)-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-ox
atetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(
14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,
20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XUSYGBPHQBWGAD-PJSUUKDQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "330.18310931"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H26O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "330.4"
},
{
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=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O"
},
{
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=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)
O3)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 { 668, 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 "330.18310931"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}