PC-Compounds ::= {
{
id {
id cid 71750373
},
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
},
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,
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,
7,
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,
34,
34,
34
},
aid2 {
8,
12,
11,
21,
12,
21,
33,
22,
33,
73,
8,
10,
12,
35,
9,
36,
11,
37,
38,
13,
39,
40,
14,
41,
15,
42,
43,
16,
44,
45,
17,
46,
47,
18,
48,
49,
19,
50,
51,
20,
52,
53,
25,
26,
54,
23,
55,
56,
22,
24,
57,
27,
58,
59,
28,
60,
61,
62,
63,
64,
65,
66,
67,
29,
68,
69,
30,
31,
70,
32,
71,
72,
74,
75,
76,
77,
78,
79,
34,
80,
81,
82,
83,
84,
85
},
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 10,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 9,
bottom 7,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 14,
bottom 9,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 24,
bottom 21,
below 57,
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
},
conformers {
{
x {
{ 80191, 10, -4 },
{ 103992, 10, -4 },
{ 6312, 10, -3 },
{ 11624, 10, -3 },
{ 147112, 10, -4 },
{ 130382, 10, -4 },
{ 70191, 10, -4 },
{ 80191, 10, -4 },
{ 87262, 10, -4 },
{ 6312, 10, -3 },
{ 96921, 10, -4 },
{ 70191, 10, -4 },
{ 53461, 10, -4 },
{ 9951, 10, -3 },
{ 4639, 10, -3 },
{ 109169, 10, -4 },
{ 3673, 10, -3 },
{ 111757, 10, -4 },
{ 29659, 10, -4 },
{ 121416, 10, -4 },
{ 113652, 10, -4 },
{ 120723, 10, -4 },
{ 124004, 10, -4 },
{ 118135, 10, -4 },
{ 2, 10, 0 },
{ 32247, 10, -4 },
{ 133664, 10, -4 },
{ 108475, 10, -4 },
{ 136252, 10, -4 },
{ 105887, 10, -4 },
{ 101404, 10, -4 },
{ 145911, 10, -4 },
{ 137453, 10, -4 },
{ 148499, 10, -4 },
{ 64463, 10, -4 },
{ 85919, 10, -4 },
{ 89882, 10, -4 },
{ 82183, 10, -4 },
{ 68199, 10, -4 },
{ 605, 10, -2 },
{ 95317, 10, -4 },
{ 48382, 10, -4 },
{ 56081, 10, -4 },
{ 93333, 10, -4 },
{ 98969, 10, -4 },
{ 51468, 10, -4 },
{ 43769, 10, -4 },
{ 115345, 10, -4 },
{ 109709, 10, -4 },
{ 31652, 10, -4 },
{ 39351, 10, -4 },
{ 105581, 10, -4 },
{ 111217, 10, -4 },
{ 35648, 10, -4 },
{ 127593, 10, -4 },
{ 121957, 10, -4 },
{ 122327, 10, -4 },
{ 117828, 10, -4 },
{ 123464, 10, -4 },
{ 124311, 10, -4 },
{ 118675, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 38236, 10, -4 },
{ 33852, 10, -4 },
{ 26259, 10, -4 },
{ 13984, 10, -3 },
{ 134204, 10, -4 },
{ 102487, 10, -4 },
{ 130075, 10, -4 },
{ 135711, 10, -4 },
{ 131987, 10, -4 },
{ 111876, 10, -4 },
{ 104282, 10, -4 },
{ 99898, 10, -4 },
{ 9702, 10, -3 },
{ 9702, 10, -3 },
{ 105788, 10, -4 },
{ 152088, 10, -4 },
{ 146451, 10, -4 },
{ 135848, 10, -4 },
{ 142511, 10, -4 },
{ 150104, 10, -4 },
{ 154488, 10, -4 }
},
y {
{ -1889, 10, -4 },
{ 19665, 10, -4 },
{ -896, 10, -3 },
{ 7418, 10, -4 },
{ 26043, 10, -4 },
{ 2156, 10, -3 },
{ 8111, 10, -4 },
{ 8111, 10, -4 },
{ 15182, 10, -4 },
{ 15182, 10, -4 },
{ 12594, 10, -4 },
{ -1889, 10, -4 },
{ 12594, 10, -4 },
{ 2935, 10, -4 },
{ 19665, 10, -4 },
{ 347, 10, -4 },
{ 17077, 10, -4 },
{ -9313, 10, -4 },
{ 24148, 10, -4 },
{ -11901, 10, -4 },
{ 17077, 10, -4 },
{ 24148, 10, -4 },
{ -2156, 10, -3 },
{ 33807, 10, -4 },
{ 2156, 10, -3 },
{ 33807, 10, -4 },
{ -24148, 10, -4 },
{ 36396, 10, -4 },
{ -33807, 10, -4 },
{ 46055, 10, -4 },
{ 29324, 10, -4 },
{ -36396, 10, -4 },
{ 28631, 10, -4 },
{ -46055, 10, -4 },
{ 5739, 10, -4 },
{ 5739, 10, -4 },
{ 20802, 10, -4 },
{ 18739, 10, -4 },
{ 18739, 10, -4 },
{ 20802, 10, -4 },
{ 18583, 10, -4 },
{ 9038, 10, -4 },
{ 6975, 10, -4 },
{ 2395, 10, -4 },
{ -3241, 10, -4 },
{ 23221, 10, -4 },
{ 25284, 10, -4 },
{ 887, 10, -4 },
{ 6523, 10, -4 },
{ 13521, 10, -4 },
{ 11458, 10, -4 },
{ -9853, 10, -4 },
{ -15489, 10, -4 },
{ 25753, 10, -4 },
{ -1136, 10, -3 },
{ -5724, 10, -4 },
{ 18159, 10, -4 },
{ -221, 10, -2 },
{ -27736, 10, -4 },
{ 34348, 10, -4 },
{ 39984, 10, -4 },
{ 27549, 10, -4 },
{ 19955, 10, -4 },
{ 15571, 10, -4 },
{ 32203, 10, -4 },
{ 39796, 10, -4 },
{ 35412, 10, -4 },
{ -23608, 10, -4 },
{ -17972, 10, -4 },
{ 38, 10, -1 },
{ -34348, 10, -4 },
{ -39984, 10, -4 },
{ 15571, 10, -4 },
{ 4766, 10, -3 },
{ 52044, 10, -4 },
{ 4445, 10, -3 },
{ 33709, 10, -4 },
{ 2494, 10, -3 },
{ 2494, 10, -3 },
{ -35855, 10, -4 },
{ -30219, 10, -4 },
{ 3462, 10, -3 },
{ -4766, 10, -3 },
{ -52044, 10, -4 },
{ -4445, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
7,
8,
11,
22
},
aid2 {
10,
9,
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 { 577, 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 21
},
{
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-[[(2S,3S)-3-(5-methylhexyl)-4-oxo-oxetan-2-yl]meth
yl]decyl] (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-[(2S,3S)-3-(5-methylhexyl)-4-oxo-2-oxetanyl]undecan-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-[(2S,3S)-3-(5-methylhexyl)-4-
oxooxetan-2-yl]undecan-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-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]undeca
n-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-[(2S,3S)-3-(5-methylhexyl)-4-oxidanylidene-oxetan-
2-yl]undecan-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-[[(2S,3S)-4-keto-3-(5-methylhexyl)oxetan-2-yl]methyl]decyl] 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/C28H51NO5/c1-6-7-8-9-10-11-12-16-23(33-28(32)25(2
9-20-30)18-22(4)5)19-26-24(27(31)34-26)17-14-13-15-21(2)3/h20-26H,6-19H2,1-5H3
,(H,29,30)/t23-,24-,25-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OEUAXSAKXHBBLW-CQJMVLFOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 91, 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 "481.37672373"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H51NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "481.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCC(CC1C(C(=O)O1)CCCCC(C)C)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 "CCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCC(C)C)OC(=O)[C@H
](CC(C)C)NC=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 "481.37672373"
}
},
count {
heavy-atom 34,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 4
}
}
}