PC-Compounds ::= {
{
id {
id cid 86472
},
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
},
element {
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
34
},
aid2 {
4,
14,
24,
33,
33,
5,
6,
12,
7,
35,
36,
10,
37,
38,
9,
39,
40,
9,
11,
18,
41,
42,
43,
13,
44,
45,
15,
46,
47,
48,
49,
50,
14,
20,
21,
16,
51,
52,
17,
53,
54,
19,
25,
55,
56,
57,
58,
22,
59,
60,
24,
27,
23,
28,
26,
61,
62,
24,
30,
63,
64,
65,
29,
66,
67,
68,
69,
70,
71,
72,
73,
31,
32,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
34,
84,
85,
86
},
order {
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,
single,
single,
single,
single,
double,
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,
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 4,
above 1,
top 6,
bottom 5,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 11,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 19,
bottom 25,
below 55,
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
},
conformers {
{
x {
{ 72241, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 81301, 10, -4 },
{ 91301, 10, -4 },
{ 81301, 10, -4 },
{ 96335, 10, -4 },
{ 111368, 10, -4 },
{ 106335, 10, -4 },
{ 72241, 10, -4 },
{ 121368, 10, -4 },
{ 86268, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 126401, 10, -4 },
{ 136401, 10, -4 },
{ 141434, 10, -4 },
{ 106401, 10, -4 },
{ 151434, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 156468, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 136468, 10, -4 },
{ 166468, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 171501, 10, -4 },
{ 3732, 10, -3 },
{ 181501, 10, -4 },
{ 166534, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 90201, 10, -4 },
{ 97119, 10, -4 },
{ 8741, 10, -3 },
{ 83392, 10, -4 },
{ 97435, 10, -4 },
{ 90517, 10, -4 },
{ 105168, 10, -4 },
{ 105234, 10, -4 },
{ 112152, 10, -4 },
{ 76177, 10, -4 },
{ 68195, 10, -4 },
{ 120268, 10, -4 },
{ 127186, 10, -4 },
{ 80887, 10, -4 },
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{ 135301, 10, -4 },
{ 142219, 10, -4 },
{ 144555, 10, -4 },
{ 111783, 10, -4 },
{ 103322, 10, -4 },
{ 10102, 10, -3 },
{ 150334, 10, -4 },
{ 157252, 10, -4 },
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{ 15065, 10, -3 },
{ 141849, 10, -4 },
{ 133389, 10, -4 },
{ 131087, 10, -4 },
{ 165367, 10, -4 },
{ 172285, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 165301, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 181477, 10, -4 },
{ 187701, 10, -4 },
{ 181525, 10, -4 },
{ 171916, 10, -4 },
{ 163455, 10, -4 },
{ 161153, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -27889, 10, -4 },
{ -7543, 10, -4 },
{ -22543, 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 },
{ -3143, 10, -3 },
{ -12543, 10, -4 },
{ -22543, 10, -4 },
{ 3056, 10, -4 },
{ 3018, 10, -4 },
{ 11659, 10, -4 },
{ 3133, 10, -4 },
{ 1162, 10, -3 },
{ -7543, 10, -4 },
{ -27543, 10, -4 },
{ 20261, 10, -4 },
{ -22543, 10, -4 },
{ -12543, 10, -4 },
{ 20338, 10, -4 },
{ 20222, 10, -4 },
{ 2457, 10, -4 },
{ -37543, 10, -4 },
{ 28863, 10, -4 },
{ -27543, 10, -4 },
{ 28825, 10, -4 },
{ 37543, 10, -4 },
{ -12543, 10, -4 },
{ -7543, 10, -4 },
{ -28891, 10, -4 },
{ -24932, 10, -4 },
{ -13396, 10, -4 },
{ -6498, 10, -4 },
{ -8047, 10, -4 },
{ -12006, 10, -4 },
{ -5522, 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 },
{ 9477, 10, -4 },
{ 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 },
{ 28887, 10, -4 },
{ -22173, 10, -4 },
{ -30643, 10, -4 },
{ -32912, 10, -4 },
{ 22625, 10, -4 },
{ 28801, 10, -4 },
{ 35025, 10, -4 },
{ 40622, 10, -4 },
{ 42924, 10, -4 },
{ 34464, 10, -4 },
{ -2173, 10, -4 },
{ -4443, 10, -4 },
{ -12912, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
8,
13,
13,
14,
17,
20,
21,
23
},
aid2 {
12,
18,
14,
20,
21,
25,
24,
23,
24
}
}
}
}
}
},
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 { 602, 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 3
},
{
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 14
},
{
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 '00000371F07830000000000000000000000000000000000000003440
00000000000000910000001A00000000000D44809800020E80000400880200D008000208002020
000088000408880C262284301A823A20A4C01108A807C0C0F00EC1000300001800008200060000
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 "[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltride
cyl]chroman-6-yl] acetate"
},
{
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 "acetic acid
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H
-1-benzopyran-6-yl] ester"
},
{
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 "[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-
4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate"
},
{
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 "[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltride
cyl]-3,4-dihydrochromen-6-yl] acetate"
},
{
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 "[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltride
cyl]-3,4-dihydrochromen-6-yl] ethanoate"
},
{
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 "acetic acid
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl]
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-1
2-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-
9H3/t22-,23-,31-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZAKOWWREFLAJOT-CEFNRUSXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 108, 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 "472.39164552"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H52O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "472.7"
},
{
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
)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)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 { 355, 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 "472.39164552"
}
},
count {
heavy-atom 34,
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
}
}
}