PC-Compounds ::= {
{
id {
id cid 9938056
},
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,
97,
98,
99
},
element {
o,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
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,
35,
35,
36,
37,
37,
37,
38,
38,
38,
40,
40,
40,
41,
41
},
aid2 {
7,
17,
26,
36,
36,
39,
40,
39,
41,
99,
8,
9,
15,
10,
42,
43,
13,
44,
45,
12,
46,
47,
12,
14,
21,
48,
49,
50,
16,
51,
52,
18,
53,
54,
55,
56,
57,
17,
22,
23,
19,
58,
59,
20,
60,
61,
24,
28,
62,
63,
64,
65,
26,
30,
25,
31,
27,
66,
67,
26,
33,
29,
68,
69,
70,
71,
72,
32,
73,
74,
75,
76,
77,
78,
79,
80,
34,
35,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
37,
38,
91,
92,
39,
93,
94,
41,
95,
96,
97,
98
},
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,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 9,
bottom 8,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 14,
bottom 21,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 24,
bottom 28,
below 62,
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,
93,
94,
95,
96,
97,
98,
99
},
conformers {
{
x {
{ 129572, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 138632, 10, -4 },
{ 148632, 10, -4 },
{ 138632, 10, -4 },
{ 153666, 10, -4 },
{ 168699, 10, -4 },
{ 163665, 10, -4 },
{ 129572, 10, -4 },
{ 178699, 10, -4 },
{ 143599, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 183732, 10, -4 },
{ 193732, 10, -4 },
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{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 208765, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 213799, 10, -4 },
{ 193799, 10, -4 },
{ 223799, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 228832, 10, -4 },
{ 94651, 10, -4 },
{ 238832, 10, -4 },
{ 223865, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
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{ 15445, 10, -3 },
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{ 154766, 10, -4 },
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{ 184517, 10, -4 },
{ 138218, 10, -4 },
{ 146678, 10, -4 },
{ 14898, 10, -3 },
{ 184832, 10, -4 },
{ 177914, 10, -4 },
{ 192632, 10, -4 },
{ 19955, 10, -3 },
{ 201886, 10, -4 },
{ 169113, 10, -4 },
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{ 19918, 10, -3 },
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{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -27889, 10, -4 },
{ -7543, 10, -4 },
{ -22543, 10, -4 },
{ -12543, 10, -4 },
{ 2457, 10, -4 },
{ -7543, 10, -4 },
{ -22751, 10, -4 },
{ -2279, 10, -3 },
{ -12335, 10, -4 },
{ -14149, 10, -4 },
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{ -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 },
{ -7543, 10, -4 },
{ -27543, 10, -4 },
{ 1162, 10, -3 },
{ -22543, 10, -4 },
{ -12543, 10, -4 },
{ 20261, 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 },
{ -12543, 10, -4 },
{ -7543, 10, -4 },
{ -7543, 10, -4 },
{ -12543, 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 },
{ 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 },
{ -2793, 10, -4 },
{ -2793, 10, -4 },
{ -17292, 10, -4 },
{ -17292, 10, -4 },
{ -2793, 10, -4 },
{ -2793, 10, -4 },
{ -17292, 10, -4 },
{ -17292, 10, -4 },
{ -10643, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
11,
16,
16,
17,
20,
22,
23,
25
},
aid2 {
15,
21,
17,
22,
23,
28,
26,
25,
26
}
}
}
}
}
},
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 { 768, 10, 0 }
},
{
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 6
},
{
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 1
},
{
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 20
},
{
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 '00000371F07C38000000000000000000000000000000000000003440
00000000000000910000001A00000800000D44A09802020E80000600880200D008000208002020
000088010408880D363284301A823A20A4C0110BA807C3C0F00EC1000300001800008200060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O1-(2-hydroxyethyl)
O4-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl
] butanedioate"
},
{
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 "butanedioic acid O1-(2-hydroxyethyl) ester
O4-[(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 "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-O-(2-hydroxyethyl)
4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-t
rimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-O-(2-hydroxyethyl)
4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydr
ochromen-6-yl] butanedioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O1-(2-hydroxyethyl)
O4-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro
chromen-6-yl] butanedioate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "succinic acid O1-(2-hydroxyethyl) ester
O4-[(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 "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11
-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-
36/h24-26,36H,9-23H2,1-8H3/t25-,26-,35-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AOBORMOPSGHCAX-AZAGJHQNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 99, 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 "574.42333957"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C35H58O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "574.8"
},
{
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(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C
CC(=O)OCCO)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(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)
C)C)OC(=O)CCC(=O)OCCO)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 { 821, 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 "574.42333957"
}
},
count {
heavy-atom 41,
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
}
}
}