PC-Compounds ::= {
{
id {
id cid 5281227
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
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90,
91,
92,
93,
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},
element {
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
c,
c,
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c,
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h,
h,
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h,
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h,
h,
h,
h,
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h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42
},
aid2 {
17,
18,
5,
7,
11,
12,
6,
8,
13,
14,
9,
43,
44,
10,
45,
46,
15,
19,
16,
20,
17,
47,
48,
18,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
17,
21,
18,
22,
23,
63,
24,
64,
65,
66,
67,
68,
69,
70,
25,
71,
26,
72,
27,
29,
28,
30,
73,
74,
75,
76,
77,
78,
31,
79,
32,
80,
33,
81,
34,
82,
35,
83,
36,
84,
37,
39,
38,
40,
41,
85,
42,
86,
87,
88,
89,
90,
91,
92,
42,
93,
94
},
order {
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,
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single,
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single,
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single,
single,
single,
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single,
single,
single,
single,
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double,
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single,
single,
single,
single,
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single,
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single,
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single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 19,
ltop 7,
lbottom 63,
right 23,
rtop 71,
rbottom 25,
parity opposite,
type planar
},
planar {
left 20,
ltop 8,
lbottom 64,
right 24,
rtop 72,
rbottom 26,
parity opposite,
type planar
},
planar {
left 25,
ltop 23,
lbottom 27,
right 29,
rtop 79,
rbottom 31,
parity opposite,
type planar
},
planar {
left 26,
ltop 24,
lbottom 28,
right 30,
rtop 80,
rbottom 32,
parity opposite,
type planar
},
planar {
left 31,
ltop 29,
lbottom 81,
right 33,
rtop 83,
rbottom 35,
parity opposite,
type planar
},
planar {
left 32,
ltop 30,
lbottom 82,
right 34,
rtop 84,
rbottom 36,
parity opposite,
type planar
},
planar {
left 35,
ltop 33,
lbottom 39,
right 37,
rtop 85,
rbottom 41,
parity opposite,
type planar
},
planar {
left 36,
ltop 34,
lbottom 40,
right 38,
rtop 86,
rbottom 42,
parity opposite,
type planar
},
planar {
left 41,
ltop 37,
lbottom 93,
right 42,
rtop 94,
rbottom 38,
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,
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55,
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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
},
conformers {
{
x {
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{ 99282, 10, -4 },
{ 3, 10, 0 },
{ 125263, 10, -4 },
{ 3, 10, 0 },
{ 125263, 10, -4 },
{ 3866, 10, -3 },
{ 116603, 10, -4 },
{ 3866, 10, -3 },
{ 116603, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 135263, 10, -4 },
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{ 4732, 10, -3 },
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{ 3866, 10, -3 },
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y {
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{ 325, 10, -2 },
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{ -175, 10, -2 },
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{ -9725, 10, -3 },
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{ 9725, 10, -3 },
{ 9725, 10, -3 },
{ -713, 10, -2 },
{ -775, 10, -2 },
{ -837, 10, -2 },
{ -6574, 10, -3 },
{ -6347, 10, -3 },
{ -7194, 10, -3 },
{ 713, 10, -2 },
{ 775, 10, -2 },
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{ -594, 10, -2 },
{ 594, 10, -2 },
{ -77869, 10, -4 },
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{ 67131, 10, -4 },
{ -606, 10, -2 },
{ 606, 10, -2 },
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{ -47869, 10, -4 },
{ 37131, 10, -4 },
{ 394, 10, -2 },
{ 47869, 10, -4 },
{ -456, 10, -2 },
{ 456, 10, -2 },
{ -294, 10, -2 },
{ 294, 10, -2 },
{ -306, 10, -2 },
{ 306, 10, -2 },
{ -156, 10, -2 },
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{ 7131, 10, -4 },
{ 94, 10, -2 },
{ 17869, 10, -4 },
{ 6, 10, -2 },
{ -6, 10, -2 }
}
}
}
}
},
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 { 127, 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 "2021.10.14"
},
value ival 2
},
{
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 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07C30000000000000000000000000000000000000002040
00000000000000000000001A00000000000E048080000200000000008802A05200000000002000
000808010000480800120001000000000080000881030888C00F00000000000000000000000000
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 "2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12
,16-tetramethyl-18-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)octadeca-1,3,5,7,9,1
1,13,15,17-nonaenyl]cyclohex-2-en-1-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 "2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12
,16-tetramethyl-18-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)octadeca-1,3,5,7,9,11
,13,15,17-nonaenyl]-1-cyclohex-2-enone"
},
{
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 "2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl
-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonae
nyl]cyclohex-2-en-1-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 "2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12
,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11
,13,15,17-nonaenyl]cyclohex-2-en-1-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 "2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12
,16-tetramethyl-18-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)octadeca-1
,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-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 "3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-keto-2,6,6-trime
thyl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-non
aenyl]-2,4,4-trimethyl-cyclohex-2-en-1-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/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)
25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36
,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+
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},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FDSDTBUPSURDBL-DKLMTRRASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 114, 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 "564.396730897"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H52O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "564.8"
},
{
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=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=
C(C(=O)CCC2(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 "CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C
=C/C2=C(C(=O)CCC2(C)C)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 { 341, 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 "564.396730897"
}
},
count {
heavy-atom 42,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 9,
bond-chiral-def 9,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 3
}
}
}