PC-Compounds ::= {
{
id {
id cid 71453585
},
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,
22,
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,
20,
34,
72,
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,
22,
53,
54,
25,
55,
56,
21,
23,
57,
24,
58,
59,
27,
28,
60,
26,
61,
62,
30,
63,
64,
29,
65,
66,
32,
67,
68,
69,
70,
71,
31,
73,
74,
75,
76,
77,
33,
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 9,
bottom 8,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 10,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 13,
bottom 9,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 23,
bottom 21,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 27,
bottom 28,
below 60,
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
},
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 },
{ 120723, 10, -4 },
{ 113652, 10, -4 },
{ 124004, 10, -4 },
{ 118135, 10, -4 },
{ 133664, 10, -4 },
{ 29659, 10, -4 },
{ 136252, 10, -4 },
{ 125206, 10, -4 },
{ 108475, 10, -4 },
{ 145911, 10, -4 },
{ 2, 10, 0 },
{ 148499, 10, -4 },
{ 122617, 10, -4 },
{ 158159, 10, -4 },
{ 137453, 10, -4 },
{ 160747, 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 },
{ 122327, 10, -4 },
{ 117828, 10, -4 },
{ 123464, 10, -4 },
{ 11653, 10, -3 },
{ 13984, 10, -3 },
{ 134204, 10, -4 },
{ 34738, 10, -4 },
{ 27039, 10, -4 },
{ 130075, 10, -4 },
{ 135711, 10, -4 },
{ 128762, 10, -4 },
{ 130825, 10, -4 },
{ 11008, 10, -3 },
{ 102487, 10, -4 },
{ 106871, 10, -4 },
{ 131987, 10, -4 },
{ 152088, 10, -4 },
{ 146451, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 142323, 10, -4 },
{ 147959, 10, -4 },
{ 128606, 10, -4 },
{ 121013, 10, -4 },
{ 116629, 10, -4 },
{ 164335, 10, -4 },
{ 158699, 10, -4 },
{ 135848, 10, -4 },
{ 154758, 10, -4 },
{ 162351, 10, -4 },
{ 166735, 10, -4 }
},
y {
{ 1994, 10, -4 },
{ 23548, 10, -4 },
{ -5077, 10, -4 },
{ 113, 10, -2 },
{ 29925, 10, -4 },
{ 25442, 10, -4 },
{ 11994, 10, -4 },
{ 11994, 10, -4 },
{ 19065, 10, -4 },
{ 19065, 10, -4 },
{ 16476, 10, -4 },
{ 1994, 10, -4 },
{ 6817, 10, -4 },
{ 16476, 10, -4 },
{ 4229, 10, -4 },
{ 23548, 10, -4 },
{ -543, 10, -3 },
{ -8018, 10, -4 },
{ 20959, 10, -4 },
{ 2803, 10, -3 },
{ 20959, 10, -4 },
{ -17678, 10, -4 },
{ 3769, 10, -3 },
{ -20266, 10, -4 },
{ 2803, 10, -3 },
{ -29925, 10, -4 },
{ 44761, 10, -4 },
{ 40278, 10, -4 },
{ -32513, 10, -4 },
{ 25442, 10, -4 },
{ -42173, 10, -4 },
{ 5442, 10, -3 },
{ -44761, 10, -4 },
{ 32513, 10, -4 },
{ -5442, 10, -3 },
{ 9621, 10, -4 },
{ 9621, 10, -4 },
{ 24684, 10, -4 },
{ 22621, 10, -4 },
{ 22621, 10, -4 },
{ 24684, 10, -4 },
{ 22465, 10, -4 },
{ 6277, 10, -4 },
{ 641, 10, -4 },
{ 1292, 10, -3 },
{ 10857, 10, -4 },
{ 4769, 10, -4 },
{ 10405, 10, -4 },
{ 27104, 10, -4 },
{ 29167, 10, -4 },
{ -5971, 10, -4 },
{ -11607, 10, -4 },
{ -7478, 10, -4 },
{ -1842, 10, -4 },
{ 17403, 10, -4 },
{ 1534, 10, -3 },
{ 22042, 10, -4 },
{ -18218, 10, -4 },
{ -23854, 10, -4 },
{ 43678, 10, -4 },
{ -19726, 10, -4 },
{ -1409, 10, -3 },
{ 31587, 10, -4 },
{ 3365, 10, -3 },
{ -30466, 10, -4 },
{ -36102, 10, -4 },
{ 39682, 10, -4 },
{ 47381, 10, -4 },
{ 46267, 10, -4 },
{ 41883, 10, -4 },
{ 34289, 10, -4 },
{ 19454, 10, -4 },
{ -31973, 10, -4 },
{ -26337, 10, -4 },
{ 31431, 10, -4 },
{ 23838, 10, -4 },
{ 19454, 10, -4 },
{ -42713, 10, -4 },
{ -48349, 10, -4 },
{ 56025, 10, -4 },
{ 60409, 10, -4 },
{ 52815, 10, -4 },
{ -4422, 10, -3 },
{ -38584, 10, -4 },
{ 38502, 10, -4 },
{ -56025, 10, -4 },
{ -60409, 10, -4 },
{ -52815, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
7,
8,
11,
20,
23
},
aid2 {
9,
10,
2,
6,
28
}
}
}
}
}
},
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 { 581, 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 23
},
{
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
0000008188000002001600802007000005360010000188ECECCE00000000000000000000000000
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,3R)-2-formamido-3-methyl-pentanoate"
},
{
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,3R)-2-formamido-3-methylpentanoic 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,3R)-2-formamido-3-methylpentanoate"
},
{
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,3R)-2-formamido-3-methylpentanoate"
},
{
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,3R)-2-formamido-3-methyl-pentanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R)-2-formamido-3-methyl-valeric 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/C29H53NO5/c1-5-8-10-12-13-14-15-16-17-19-24(34-29
(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h22-27H,5-21H2,1-
4H3,(H,30,31)/t23-,24+,25+,26+,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CBHKWVNFZKJLIS-YLSALNBJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 1, 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 "495.39237379"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C29H53NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.7"
},
{
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(C(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]
([C@H](C)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 "495.39237379"
}
},
count {
heavy-atom 35,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}