PC-Compounds ::= {
{
id {
id cid 20353
},
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
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
6,
16,
26,
35,
35,
38,
92,
38,
7,
8,
14,
9,
39,
40,
12,
41,
42,
11,
43,
44,
11,
13,
20,
45,
46,
47,
15,
48,
49,
17,
50,
51,
52,
53,
54,
16,
21,
22,
18,
55,
56,
19,
57,
58,
23,
27,
59,
60,
61,
62,
26,
29,
24,
30,
25,
63,
64,
26,
32,
28,
65,
66,
67,
68,
69,
31,
70,
71,
72,
73,
74,
75,
76,
77,
33,
34,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
36,
37,
88,
89,
38,
90,
91
},
order {
single,
single,
single,
single,
double,
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,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 8,
bottom 7,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 13,
bottom 20,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 23,
bottom 27,
below 59,
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,
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
},
conformers {
{
x {
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{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 112651, 10, -4 },
{ 122651, 10, -4 },
{ 112651, 10, -4 },
{ 127685, 10, -4 },
{ 142718, 10, -4 },
{ 137685, 10, -4 },
{ 103591, 10, -4 },
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{ 187818, 10, -4 },
{ 77331, 10, -4 },
{ 167818, 10, -4 },
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{ 85991, 10, -4 },
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{ 202851, 10, -4 },
{ 68671, 10, -4 },
{ 212851, 10, -4 },
{ 197885, 10, -4 },
{ 6001, 10, -3 },
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{ 4269, 10, -3 },
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{ 11876, 10, -3 },
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{ 182, 10, -1 },
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{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 2, 10, 0 }
},
y {
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{ -22543, 10, -4 },
{ -12543, 10, -4 },
{ 2457, 10, -4 },
{ -22751, 10, -4 },
{ -2279, 10, -3 },
{ -12335, 10, -4 },
{ -14149, 10, -4 },
{ -5546, 10, -4 },
{ -14187, 10, -4 },
{ -7196, 10, -4 },
{ -5585, 10, -4 },
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{ -12543, 10, -4 },
{ -22543, 10, -4 },
{ 3056, 10, -4 },
{ 3018, 10, -4 },
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{ 1162, 10, -3 },
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{ 20261, 10, -4 },
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{ 20338, 10, -4 },
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{ 2457, 10, -4 },
{ -37543, 10, -4 },
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{ -12543, 10, -4 },
{ -7543, 10, -4 },
{ -28891, 10, -4 },
{ -24932, 10, -4 },
{ -13396, 10, -4 },
{ -6498, 10, -4 },
{ -8047, 10, -4 },
{ -12006, 10, -4 },
{ -189, 10, -4 },
{ -20289, 10, -4 },
{ -1633, 10, -3 },
{ -2406, 10, -4 },
{ -2498, 10, -4 },
{ -11686, 10, -4 },
{ -7728, 10, -4 },
{ -3451, 10, -3 },
{ -36812, 10, -4 },
{ -28351, 10, -4 },
{ 9158, 10, -4 },
{ 5199, 10, -4 },
{ -3084, 10, -4 },
{ 875, 10, -4 },
{ 17016, 10, -4 },
{ 6213, 10, -4 },
{ 8515, 10, -4 },
{ 54, 10, -4 },
{ 5518, 10, -4 },
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{ 26362, 10, -4 },
{ 22404, 10, -4 },
{ 23417, 10, -4 },
{ 25719, 10, -4 },
{ 17259, 10, -4 },
{ 14121, 10, -4 },
{ 18079, 10, -4 },
{ 2457, 10, -4 },
{ 8657, 10, -4 },
{ 2457, 10, -4 },
{ -37543, 10, -4 },
{ -43743, 10, -4 },
{ -37543, 10, -4 },
{ 23482, 10, -4 },
{ -22173, 10, -4 },
{ -30643, 10, -4 },
{ -32912, 10, -4 },
{ 22625, 10, -4 },
{ 28801, 10, -4 },
{ 35025, 10, -4 },
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{ 42924, 10, -4 },
{ 34464, 10, -4 },
{ -2793, 10, -4 },
{ -2793, 10, -4 },
{ -17292, 10, -4 },
{ -17292, 10, -4 },
{ -9443, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
10,
15,
15,
16,
19,
21,
22,
24
},
aid2 {
14,
20,
16,
21,
22,
27,
26,
24,
26
}
}
}
}
}
},
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 { 72, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
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 17
},
{
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 '00000371F07C38000000000000000000000000000000000000003440
00000000000000910000001A00000800000D44809800020E80000600880200D008000208002020
000088010408880C263284301A827A20A4C01108A807C3C0F00EC1000300001800008200060000
300000000000000000'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 "4-oxo-4-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimet
hyltridecyl]chroman-6-yl]oxy-butanoic acid"
},
{
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 "4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trime
thyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl]oxy]butanoic acid"
},
{
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 "4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8<
I>R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid"
},
{
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 "4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trime
thyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid"
},
{
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 "4-oxidanylidene-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,
8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid"
},
{
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 "4-keto-4-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trime
thyltridecyl]chroman-6-yl]oxy-butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11
-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24
H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IELOKBJPULMYRW-NJQVLOCASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 102, 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 "530.39712482"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H54O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "530.8"
},
{
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(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C
CC(=O)O)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(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)
C)C)OC(=O)CCC(=O)O)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 { 728, 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 "530.39712482"
}
},
count {
heavy-atom 38,
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
}
}
}