PC-Compounds ::= {
{
id {
id cid 71458949
},
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
},
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,
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,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33
},
aid2 {
7,
12,
11,
22,
12,
22,
33,
25,
33,
73,
8,
9,
34,
10,
12,
35,
11,
36,
37,
14,
38,
39,
13,
40,
15,
41,
42,
16,
43,
44,
17,
45,
46,
19,
47,
48,
18,
49,
50,
20,
51,
52,
23,
53,
54,
21,
55,
56,
24,
57,
58,
25,
27,
59,
60,
26,
61,
62,
28,
63,
29,
64,
65,
66,
67,
68,
31,
69,
70,
30,
71,
72,
32,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
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
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 9,
bottom 8,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 10,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 13,
bottom 9,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 28,
bottom 22,
below 63,
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
},
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 },
{ 133664, 10, -4 },
{ 113652, 10, -4 },
{ 29659, 10, -4 },
{ 136252, 10, -4 },
{ 120723, 10, -4 },
{ 145911, 10, -4 },
{ 2, 10, 0 },
{ 118135, 10, -4 },
{ 148499, 10, -4 },
{ 158159, 10, -4 },
{ 125206, 10, -4 },
{ 160747, 10, -4 },
{ 137453, 10, -4 },
{ 85919, 10, -4 },
{ 64463, 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 },
{ 13984, 10, -3 },
{ 134204, 10, -4 },
{ 34738, 10, -4 },
{ 27039, 10, -4 },
{ 130075, 10, -4 },
{ 135711, 10, -4 },
{ 122327, 10, -4 },
{ 152088, 10, -4 },
{ 146451, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 114578, 10, -4 },
{ 112515, 10, -4 },
{ 142323, 10, -4 },
{ 147959, 10, -4 },
{ 131987, 10, -4 },
{ 164335, 10, -4 },
{ 158699, 10, -4 },
{ 12959, 10, -3 },
{ 12959, 10, -3 },
{ 120822, 10, -4 },
{ 154758, 10, -4 },
{ 162351, 10, -4 },
{ 166735, 10, -4 },
{ 135848, 10, -4 }
},
y {
{ 6823, 10, -4 },
{ 28377, 10, -4 },
{ -248, 10, -4 },
{ 1613, 10, -3 },
{ 34755, 10, -4 },
{ 30272, 10, -4 },
{ 16823, 10, -4 },
{ 16823, 10, -4 },
{ 23894, 10, -4 },
{ 23894, 10, -4 },
{ 21306, 10, -4 },
{ 6823, 10, -4 },
{ 11647, 10, -4 },
{ 21306, 10, -4 },
{ 9059, 10, -4 },
{ 28377, 10, -4 },
{ -601, 10, -4 },
{ -3189, 10, -4 },
{ 25789, 10, -4 },
{ -12848, 10, -4 },
{ -15436, 10, -4 },
{ 25789, 10, -4 },
{ 3286, 10, -3 },
{ -25096, 10, -4 },
{ 3286, 10, -3 },
{ -27684, 10, -4 },
{ 30272, 10, -4 },
{ 42519, 10, -4 },
{ -37343, 10, -4 },
{ -39931, 10, -4 },
{ 4959, 10, -3 },
{ -4959, 10, -3 },
{ 37343, 10, -4 },
{ 14451, 10, -4 },
{ 14451, 10, -4 },
{ 29513, 10, -4 },
{ 2745, 10, -3 },
{ 2745, 10, -3 },
{ 29513, 10, -4 },
{ 27295, 10, -4 },
{ 11106, 10, -4 },
{ 547, 10, -3 },
{ 1775, 10, -3 },
{ 15687, 10, -4 },
{ 9599, 10, -4 },
{ 15235, 10, -4 },
{ 31933, 10, -4 },
{ 33996, 10, -4 },
{ -1141, 10, -4 },
{ -6777, 10, -4 },
{ -2648, 10, -4 },
{ 2988, 10, -4 },
{ 22233, 10, -4 },
{ 2017, 10, -3 },
{ -13388, 10, -4 },
{ -19024, 10, -4 },
{ -14896, 10, -4 },
{ -926, 10, -3 },
{ 36416, 10, -4 },
{ 38479, 10, -4 },
{ -25636, 10, -4 },
{ -31272, 10, -4 },
{ 26871, 10, -4 },
{ -27143, 10, -4 },
{ -21507, 10, -4 },
{ 36261, 10, -4 },
{ 28667, 10, -4 },
{ 24283, 10, -4 },
{ 47598, 10, -4 },
{ 39899, 10, -4 },
{ -37883, 10, -4 },
{ -43519, 10, -4 },
{ 24283, 10, -4 },
{ -39391, 10, -4 },
{ -33755, 10, -4 },
{ 45206, 10, -4 },
{ 53974, 10, -4 },
{ 53974, 10, -4 },
{ -51195, 10, -4 },
{ -55579, 10, -4 },
{ -47986, 10, -4 },
{ 43332, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
7,
8,
11,
25
},
aid2 {
9,
10,
2,
6
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 539, 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 5
},
{
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 22
},
{
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 '00000371F07A38000000000000000000000000004800000000000000
00000000000000000000001E00100000000D3CE18006020802C004000800009098000000000000
0000008188000002001600002007000005360010000188ECECCE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl
] (2S)-2-formamidobutanoate"
},
{
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 "(2S)-2-formamidobutanoic acid
[(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-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 "[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-
2-yl]tridecan-2-yl] (2S)-2-formamidobutanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]
(2S)-2-formamidobutanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-1-[(2S,3S)-3-hexyl-4-oxidanylidene-oxetan-2-yl]tride
can-2-yl] (2S)-2-formamidobutanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-formamidobutyric acid
[(1S)-1-[[(2S,3S)-3-hexyl-4-keto-oxetan-2-yl]methyl]dodecyl] 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/C27H49NO5/c1-4-7-9-11-12-13-14-15-16-18-22(32-27(
31)24(6-3)28-21-29)20-25-23(26(30)33-25)19-17-10-8-5-2/h21-25H,4-20H2,1-3H3,(H
,28,29)/t22-,23-,24-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BVSOZFRPCXSKKE-QORCZRPOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 92, 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 "467.36107366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H49NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "467.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC)NC=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H]
(CC)NC=O"
},
{
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 { 817, 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 "467.36107366"
}
},
count {
heavy-atom 33,
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 -1
}
}
}