PC-Compounds ::= {
{
id {
id cid 59959477
},
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
},
element {
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
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,
33,
33,
34,
35,
35,
35
},
aid2 {
7,
12,
11,
21,
12,
21,
34,
22,
34,
74,
8,
9,
36,
10,
12,
37,
11,
38,
39,
14,
40,
41,
13,
42,
15,
43,
44,
16,
45,
46,
17,
47,
48,
19,
49,
50,
18,
51,
52,
20,
53,
54,
24,
55,
56,
23,
57,
58,
22,
25,
59,
26,
60,
61,
29,
62,
63,
27,
64,
65,
28,
66,
67,
31,
32,
68,
30,
69,
70,
71,
72,
73,
33,
75,
76,
77,
78,
79,
80,
81,
82,
35,
83,
84,
85,
86,
87,
88
},
order {
single,
single,
single,
single,
double,
double,
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,
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 8,
bottom 9,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 12,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 13,
bottom 9,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 25,
bottom 21,
below 59,
parity counterclockwise,
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
},
conformers {
{
x {
{ 80191, 10, -4 },
{ 103992, 10, -4 },
{ 6312, 10, -3 },
{ 11624, 10, -3 },
{ 147112, 10, -4 },
{ 130382, 10, -4 },
{ 80191, 10, -4 },
{ 70191, 10, -4 },
{ 87262, 10, -4 },
{ 6312, 10, -3 },
{ 96921, 10, -4 },
{ 70191, 10, -4 },
{ 9951, 10, -3 },
{ 53461, 10, -4 },
{ 109169, 10, -4 },
{ 4639, 10, -3 },
{ 111757, 10, -4 },
{ 121416, 10, -4 },
{ 3673, 10, -3 },
{ 124004, 10, -4 },
{ 113652, 10, -4 },
{ 120723, 10, -4 },
{ 133664, 10, -4 },
{ 29659, 10, -4 },
{ 118135, 10, -4 },
{ 136252, 10, -4 },
{ 108475, 10, -4 },
{ 145911, 10, -4 },
{ 2, 10, 0 },
{ 148499, 10, -4 },
{ 105887, 10, -4 },
{ 101404, 10, -4 },
{ 158159, 10, -4 },
{ 137453, 10, -4 },
{ 160747, 10, -4 },
{ 88044, 10, -4 },
{ 62338, 10, -4 },
{ 89882, 10, -4 },
{ 82183, 10, -4 },
{ 68199, 10, -4 },
{ 605, 10, -2 },
{ 95317, 10, -4 },
{ 93333, 10, -4 },
{ 98969, 10, -4 },
{ 48382, 10, -4 },
{ 56081, 10, -4 },
{ 115345, 10, -4 },
{ 109709, 10, -4 },
{ 51468, 10, -4 },
{ 43769, 10, -4 },
{ 105581, 10, -4 },
{ 111217, 10, -4 },
{ 127593, 10, -4 },
{ 121957, 10, -4 },
{ 31652, 10, -4 },
{ 39351, 10, -4 },
{ 117828, 10, -4 },
{ 123464, 10, -4 },
{ 122327, 10, -4 },
{ 13984, 10, -3 },
{ 134204, 10, -4 },
{ 34738, 10, -4 },
{ 27039, 10, -4 },
{ 124311, 10, -4 },
{ 118675, 10, -4 },
{ 130075, 10, -4 },
{ 135711, 10, -4 },
{ 102487, 10, -4 },
{ 152088, 10, -4 },
{ 146451, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 131987, 10, -4 },
{ 142323, 10, -4 },
{ 147959, 10, -4 },
{ 111876, 10, -4 },
{ 104282, 10, -4 },
{ 99898, 10, -4 },
{ 9702, 10, -3 },
{ 9702, 10, -3 },
{ 105788, 10, -4 },
{ 164335, 10, -4 },
{ 158699, 10, -4 },
{ 135848, 10, -4 },
{ 154758, 10, -4 },
{ 162351, 10, -4 },
{ 166735, 10, -4 }
},
y {
{ 4235, 10, -4 },
{ 25789, 10, -4 },
{ -2836, 10, -4 },
{ 13542, 10, -4 },
{ 32167, 10, -4 },
{ 27684, 10, -4 },
{ 14235, 10, -4 },
{ 14235, 10, -4 },
{ 21306, 10, -4 },
{ 21306, 10, -4 },
{ 18718, 10, -4 },
{ 4235, 10, -4 },
{ 9059, 10, -4 },
{ 18718, 10, -4 },
{ 647, 10, -3 },
{ 25789, 10, -4 },
{ -3189, 10, -4 },
{ -5777, 10, -4 },
{ 23201, 10, -4 },
{ -15436, 10, -4 },
{ 23201, 10, -4 },
{ 30272, 10, -4 },
{ -18024, 10, -4 },
{ 30272, 10, -4 },
{ 39931, 10, -4 },
{ -27684, 10, -4 },
{ 42519, 10, -4 },
{ -30272, 10, -4 },
{ 27684, 10, -4 },
{ -39931, 10, -4 },
{ 52179, 10, -4 },
{ 35448, 10, -4 },
{ -42519, 10, -4 },
{ 34755, 10, -4 },
{ -52179, 10, -4 },
{ 10982, 10, -4 },
{ 10982, 10, -4 },
{ 26925, 10, -4 },
{ 24862, 10, -4 },
{ 24862, 10, -4 },
{ 26925, 10, -4 },
{ 24707, 10, -4 },
{ 8518, 10, -4 },
{ 2882, 10, -4 },
{ 15162, 10, -4 },
{ 13099, 10, -4 },
{ 7011, 10, -4 },
{ 12647, 10, -4 },
{ 29345, 10, -4 },
{ 31408, 10, -4 },
{ -3729, 10, -4 },
{ -9365, 10, -4 },
{ -5237, 10, -4 },
{ 399, 10, -4 },
{ 19645, 10, -4 },
{ 17582, 10, -4 },
{ -15977, 10, -4 },
{ -21613, 10, -4 },
{ 24283, 10, -4 },
{ -17484, 10, -4 },
{ -11848, 10, -4 },
{ 33828, 10, -4 },
{ 35891, 10, -4 },
{ 40472, 10, -4 },
{ 46108, 10, -4 },
{ -28224, 10, -4 },
{ -3386, 10, -3 },
{ 44124, 10, -4 },
{ -29732, 10, -4 },
{ -24096, 10, -4 },
{ 33672, 10, -4 },
{ 26079, 10, -4 },
{ 21695, 10, -4 },
{ 21695, 10, -4 },
{ -40472, 10, -4 },
{ -46108, 10, -4 },
{ 53783, 10, -4 },
{ 58167, 10, -4 },
{ 50574, 10, -4 },
{ 39832, 10, -4 },
{ 31064, 10, -4 },
{ 31064, 10, -4 },
{ -41979, 10, -4 },
{ -36343, 10, -4 },
{ 40744, 10, -4 },
{ -53783, 10, -4 },
{ -58167, 10, -4 },
{ -50574, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-up,
wedge-down
},
aid1 {
7,
8,
11,
22
},
aid2 {
36,
37,
2,
6
}
}
}
}
}
},
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 { 579, 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 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 23
},
{
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 '00000371F07A38000000000000000000000000004800000000000000
00000000000000000000001E00100000000D3CE18006020802C004000800009098000000000000
0000008188000002001600802007000005360010000188ECECCE00000000000000000000000000
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 "[(1S)-1-[(3-hexyl-4-oxo-oxetan-2-yl)methyl]dodecyl]
(2S)-2-formamido-4-methyl-pentanoate"
},
{
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 "(2S)-2-formamido-4-methylpentanoic acid
[(2S)-1-(3-hexyl-4-oxo-2-oxetanyl)tridecan-2-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 "[(2S)-1-(3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl]
(2S)-2-formamido-4-methylpentanoate"
},
{
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 "[(2S)-1-(3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl]
(2S)-2-formamido-4-methylpentanoate"
},
{
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 "[(2S)-1-(3-hexyl-4-oxidanylidene-oxetan-2-yl)tridecan-2-yl
] (2S)-2-formamido-4-methyl-pentanoate"
},
{
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 "(2S)-2-formamido-4-methyl-valeric acid
[(1S)-1-[(3-hexyl-4-keto-oxetan-2-yl)methyl]dodecyl] 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/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(
33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-
4H3,(H,30,31)/t24-,25?,26-,27?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AHLBNYSZXLDEJQ-JRJAHHBKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 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 "495.39237379"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H53NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "495.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCC[C@@H](CC1C(C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)N
C=O"
},
{
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 { 817, 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 "495.39237379"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}