PC-Compounds ::= {
{
id {
id cid 16760045
},
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,
66
},
element {
o,
o,
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,
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,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
29,
29
},
aid2 {
21,
23,
21,
64,
28,
30,
28,
66,
30,
7,
8,
13,
14,
9,
31,
32,
10,
12,
11,
33,
34,
11,
16,
35,
36,
15,
37,
38,
39,
40,
41,
42,
43,
44,
17,
45,
46,
47,
48,
49,
22,
25,
19,
21,
24,
50,
20,
51,
52,
22,
53,
54,
55,
56,
26,
27,
57,
26,
58,
59,
60,
61,
62,
28,
29,
63,
30,
65
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 18,
above 19,
top 21,
bottom 24,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 2,
bottom 18,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 26,
bottom 27,
below 57,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 4,
bottom 27,
below 63,
parity any,
type tetrahedral
},
planar {
left 17,
ltop 15,
lbottom 25,
right 22,
rtop 56,
rbottom 20,
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,
66
},
conformers {
{
x {
{ 54432, 10, -4 },
{ 71752, 10, -4 },
{ 21284, 10, -4 },
{ 25896, 10, -4 },
{ 22217, 10, -4 },
{ 97733, 10, -4 },
{ 106393, 10, -4 },
{ 97733, 10, -4 },
{ 115053, 10, -4 },
{ 106393, 10, -4 },
{ 115053, 10, -4 },
{ 89073, 10, -4 },
{ 92733, 10, -4 },
{ 87733, 10, -4 },
{ 89073, 10, -4 },
{ 106393, 10, -4 },
{ 80412, 10, -4 },
{ 63092, 10, -4 },
{ 71752, 10, -4 },
{ 71752, 10, -4 },
{ 63092, 10, -4 },
{ 80412, 10, -4 },
{ 45771, 10, -4 },
{ 54432, 10, -4 },
{ 71752, 10, -4 },
{ 45771, 10, -4 },
{ 37111, 10, -4 },
{ 27976, 10, -4 },
{ 36066, 10, -4 },
{ 26284, 10, -4 },
{ 110378, 10, -4 },
{ 102408, 10, -4 },
{ 121159, 10, -4 },
{ 117174, 10, -4 },
{ 117174, 10, -4 },
{ 121159, 10, -4 },
{ 86952, 10, -4 },
{ 82967, 10, -4 },
{ 98102, 10, -4 },
{ 89633, 10, -4 },
{ 87364, 10, -4 },
{ 87733, 10, -4 },
{ 81533, 10, -4 },
{ 87733, 10, -4 },
{ 91193, 10, -4 },
{ 95178, 10, -4 },
{ 100193, 10, -4 },
{ 106393, 10, -4 },
{ 112593, 10, -4 },
{ 63092, 10, -4 },
{ 73873, 10, -4 },
{ 77858, 10, -4 },
{ 69632, 10, -4 },
{ 65646, 10, -4 },
{ 63092, 10, -4 },
{ 85782, 10, -4 },
{ 40402, 10, -4 },
{ 54432, 10, -4 },
{ 74852, 10, -4 },
{ 66383, 10, -4 },
{ 68652, 10, -4 },
{ 40402, 10, -4 },
{ 21987, 10, -4 },
{ 71752, 10, -4 },
{ 40673, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -3125, 10, -3 },
{ -3125, 10, -3 },
{ -34614, 10, -4 },
{ -17401, 10, -4 },
{ -5241, 10, -3 },
{ 4375, 10, -3 },
{ 4875, 10, -3 },
{ 3375, 10, -3 },
{ 4375, 10, -3 },
{ 2875, 10, -3 },
{ 3375, 10, -3 },
{ 2875, 10, -3 },
{ 5241, 10, -3 },
{ 4375, 10, -3 },
{ 1875, 10, -3 },
{ 1875, 10, -3 },
{ 1375, 10, -3 },
{ -1625, 10, -3 },
{ -1125, 10, -3 },
{ -125, 10, -3 },
{ -2625, 10, -3 },
{ 375, 10, -3 },
{ -2625, 10, -3 },
{ -1125, 10, -3 },
{ 1875, 10, -3 },
{ -1625, 10, -3 },
{ -3125, 10, -3 },
{ -27183, 10, -4 },
{ -41195, 10, -4 },
{ -43275, 10, -4 },
{ 53499, 10, -4 },
{ 53499, 10, -4 },
{ 42673, 10, -4 },
{ 49576, 10, -4 },
{ 27924, 10, -4 },
{ 34826, 10, -4 },
{ 34576, 10, -4 },
{ 27673, 10, -4 },
{ 5551, 10, -3 },
{ 57779, 10, -4 },
{ 4931, 10, -3 },
{ 4995, 10, -3 },
{ 4375, 10, -3 },
{ 3755, 10, -3 },
{ 12924, 10, -4 },
{ 19826, 10, -4 },
{ 1875, 10, -3 },
{ 1255, 10, -3 },
{ 1875, 10, -3 },
{ -1005, 10, -3 },
{ -17076, 10, -4 },
{ -10174, 10, -4 },
{ 4576, 10, -4 },
{ -2327, 10, -4 },
{ -3245, 10, -3 },
{ 65, 10, -3 },
{ -2315, 10, -3 },
{ -505, 10, -3 },
{ 24119, 10, -4 },
{ 2185, 10, -3 },
{ 1338, 10, -3 },
{ -1315, 10, -3 },
{ -25578, 10, -4 },
{ -3745, 10, -3 },
{ -45344, 10, -4 },
{ -15486, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy
},
aid1 {
18,
21,
23,
28
},
aid2 {
19,
2,
27,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 77, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 7
},
{
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 "2021.05.07"
},
value binary '00000371F07838000000000000000000000000000001000000002040
00000000000000000000001A00000800000F14B08003020800000600880220D208000000002000
0008080000004810140200210002500005C0000C31038080C00F00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-hydroxy-3-[2-hydroxy-3-[(E)-4-methyl-6-(2,6,6-trimethylc
yclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-6-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-hydroxy-3-[2-hydroxy-3-[(E)-4-methyl-6-(2,6,6-trimethyl-
1-cyclohexenyl)hex-3-enyl]-3,6-dihydro-2H-pyran-6-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-hydroxy-3-[2-hydroxy-3-[(E)-4-methyl-6-(2,6,6-tri
methylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-6-yl]-2H-
furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-hydroxy-3-[2-hydroxy-3-[(E)-4-methyl-6-(2,6,6-trimethylc
yclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-6-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[3-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3
-enyl]-2-oxidanyl-3,6-dihydro-2H-pyran-6-yl]-2-oxidanyl-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-hydroxy-3-[2-hydroxy-3-[(E)-4-methyl-6-(2,6,6-trimethylc
yclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-6-yl]-2H-furan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5
-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,13,15,18,21,23-24,27-
28H,5-6,8-10,12,14H2,1-4H3/b16-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IHBISWKFXRKGKM-FRKPEAEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "416.25627424"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H36O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(CCC1)(C)C)CCC(=CCCC2C=CC(OC2O)C3=CC(=O)OC3O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2C=CC(OC2O)C3=CC(=O)OC3O)/C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 76, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.25627424"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}