PC-Compounds ::= {
{
id {
id cid 11957460
},
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44
},
aid2 {
13,
71,
14,
72,
19,
20,
7,
9,
15,
16,
8,
10,
17,
18,
19,
45,
46,
20,
47,
48,
11,
21,
12,
22,
13,
23,
14,
24,
19,
49,
20,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
25,
63,
26,
64,
65,
66,
67,
68,
69,
70,
27,
73,
28,
74,
29,
31,
30,
32,
75,
76,
77,
78,
79,
80,
33,
81,
34,
82,
35,
83,
36,
84,
37,
85,
38,
86,
39,
41,
40,
42,
43,
87,
44,
88,
89,
90,
91,
92,
93,
94,
44,
95,
96
},
order {
single,
single,
single,
single,
double,
double,
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,
double,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 11,
bottom 19,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 20,
below 50,
parity any,
type tetrahedral
},
planar {
left 21,
ltop 9,
lbottom 63,
right 25,
rtop 73,
rbottom 27,
parity opposite,
type planar
},
planar {
left 22,
ltop 10,
lbottom 64,
right 26,
rtop 74,
rbottom 28,
parity opposite,
type planar
},
planar {
left 27,
ltop 25,
lbottom 29,
right 31,
rtop 81,
rbottom 33,
parity opposite,
type planar
},
planar {
left 28,
ltop 26,
lbottom 30,
right 32,
rtop 82,
rbottom 34,
parity opposite,
type planar
},
planar {
left 33,
ltop 31,
lbottom 83,
right 35,
rtop 85,
rbottom 37,
parity opposite,
type planar
},
planar {
left 34,
ltop 32,
lbottom 84,
right 36,
rtop 86,
rbottom 38,
parity opposite,
type planar
},
planar {
left 37,
ltop 35,
lbottom 41,
right 39,
rtop 43,
rbottom 87,
parity same,
type planar
},
planar {
left 38,
ltop 36,
lbottom 42,
right 40,
rtop 44,
rbottom 88,
parity same,
type planar
},
planar {
left 43,
ltop 39,
lbottom 95,
right 44,
rtop 96,
rbottom 40,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96
},
conformers {
{
x {
{ 151244, 10, -4 },
{ 55981, 10, -4 },
{ 133923, 10, -4 },
{ 3866, 10, -3 },
{ 125263, 10, -4 },
{ 3, 10, 0 },
{ 125263, 10, -4 },
{ 3, 10, 0 },
{ 133923, 10, -4 },
{ 3866, 10, -3 },
{ 142583, 10, -4 },
{ 4732, 10, -3 },
{ 142583, 10, -4 },
{ 4732, 10, -3 },
{ 115263, 10, -4 },
{ 120263, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 133923, 10, -4 },
{ 3866, 10, -3 },
{ 133923, 10, -4 },
{ 3866, 10, -3 },
{ 151244, 10, -4 },
{ 55981, 10, -4 },
{ 125263, 10, -4 },
{ 4732, 10, -3 },
{ 125263, 10, -4 },
{ 4732, 10, -3 },
{ 133923, 10, -4 },
{ 3866, 10, -3 },
{ 116603, 10, -4 },
{ 55981, 10, -4 },
{ 116603, 10, -4 },
{ 55981, 10, -4 },
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{ 107942, 10, -4 },
{ 64641, 10, -4 },
{ 99282, 10, -4 },
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{ 116603, 10, -4 },
{ 55981, 10, -4 },
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{ 2, 10, 0 },
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{ 139292, 10, -4 },
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{ 121972, 10, -4 },
{ 119703, 10, -4 },
{ 59081, 10, -4 },
{ 50611, 10, -4 },
{ 52881, 10, -4 },
{ 90622, 10, -4 },
{ 81962, 10, -4 }
},
y {
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{ -775, 10, -2 },
{ 875, 10, -2 },
{ -875, 10, -2 },
{ 625, 10, -2 },
{ -625, 10, -2 },
{ 725, 10, -2 },
{ -725, 10, -2 },
{ 575, 10, -2 },
{ -575, 10, -2 },
{ 625, 10, -2 },
{ -625, 10, -2 },
{ 725, 10, -2 },
{ -725, 10, -2 },
{ 625, 10, -2 },
{ 5384, 10, -3 },
{ -625, 10, -2 },
{ -5384, 10, -3 },
{ 775, 10, -2 },
{ -775, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ 575, 10, -2 },
{ -575, 10, -2 },
{ 425, 10, -2 },
{ -425, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 78326, 10, -4 },
{ 71423, 10, -4 },
{ -71423, 10, -4 },
{ -78326, 10, -4 },
{ 694, 10, -2 },
{ -787, 10, -2 },
{ 687, 10, -2 },
{ 625, 10, -2 },
{ 563, 10, -2 },
{ 5694, 10, -3 },
{ 4847, 10, -3 },
{ 5074, 10, -3 },
{ -563, 10, -2 },
{ -625, 10, -2 },
{ -687, 10, -2 },
{ -5074, 10, -3 },
{ -4847, 10, -3 },
{ -5694, 10, -3 },
{ 444, 10, -2 },
{ -444, 10, -2 },
{ 52131, 10, -4 },
{ 544, 10, -2 },
{ 62869, 10, -4 },
{ -62869, 10, -4 },
{ -544, 10, -2 },
{ -52131, 10, -4 },
{ 837, 10, -2 },
{ -837, 10, -2 },
{ 456, 10, -2 },
{ -456, 10, -2 },
{ 22131, 10, -4 },
{ 244, 10, -2 },
{ 32869, 10, -4 },
{ -22131, 10, -4 },
{ -244, 10, -2 },
{ -32869, 10, -4 },
{ 306, 10, -2 },
{ -306, 10, -2 },
{ 144, 10, -2 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ -87, 10, -2 },
{ 87, 10, -2 },
{ -7869, 10, -4 },
{ -56, 10, -2 },
{ 2869, 10, -4 },
{ 7869, 10, -4 },
{ 56, 10, -2 },
{ -2869, 10, -4 },
{ 87, 10, -2 },
{ -87, 10, -2 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
13,
14
},
aid2 {
1,
2
}
}
}
}
}
},
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 { 134, 10, 1 }
},
{
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 4
},
{
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 2
},
{
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 10
},
{
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 '00000371F07C38000000000000000000000000000000000000002040
00000000000000000000001A00000800000E14A080020200000002008802A05200020000002000
0008080140000808141200010000500004800008900388C0C00F00000000000000000000000000
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 "2-hydroxy-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E,17E)-18-(3-hydrox
y-2,6,6-trimethyl-4-oxo-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,
7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-one"
},
{
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 "2-hydroxy-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E,17E)-18-(3-hydrox
y-2,6,6-trimethyl-4-oxo-1-cyclohexenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,
9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-3-enone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-hydroxy-4-[(1E,3E,5E,7Z,9
E,11Z,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimeth
yl-4-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-n
onaenyl]-3,5,5-trimethylcyclohex-3-en-1-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-hydroxy-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E,17E)-18-(3-hydrox
y-2,6,6-trimethyl-4-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,
9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,5,5-trimethyl-2-oxidanyl-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E,
17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxidanyl-4-oxidanylidene-cycl
ohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-hydroxy-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E,17E)-18-(3-hydrox
y-4-keto-2,6,6-trimethyl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5
,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)
35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26
-40(34,9)10/h11-24,37-38,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24
-22+,27-15-,28-16-,29-19+,30-20+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RQWOHGAQECLWCJ-LGRNBLSQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 91, 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 "596.38656014"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C40H52O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "596.8"
},
{
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(CC(=O)C1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C
C2=C(C(C(=O)CC2(C)C)O)C)C)C"
},
{
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(CC(=O)C1O)(C)C)/C=C/C(=C/C=C/C(=C\C=C\C=C(/C=C/C=C
(/C=C/C2=C(C(C(=O)CC2(C)C)O)C)\C)\C)/C)/C"
},
{
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 { 746, 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 "596.38656014"
}
},
count {
heavy-atom 44,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 9,
bond-chiral-def 9,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}