PC-Compounds ::= {
{
id {
id cid 71751295
},
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
},
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,
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
}
},
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,
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,
34,
34,
35,
35,
35,
36,
37,
37,
37
},
aid2 {
7,
12,
11,
22,
12,
22,
36,
23,
36,
77,
8,
9,
38,
10,
12,
39,
11,
40,
41,
13,
42,
43,
14,
44,
15,
45,
46,
16,
47,
48,
18,
51,
52,
17,
49,
50,
19,
53,
54,
20,
55,
56,
21,
57,
58,
25,
59,
60,
24,
61,
62,
23,
26,
63,
27,
64,
65,
29,
66,
67,
28,
68,
69,
30,
70,
71,
32,
33,
72,
34,
73,
74,
31,
75,
76,
35,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
37,
89,
90,
91,
92,
93,
94
},
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 9,
bottom 8,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 10,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 14,
bottom 9,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 26,
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,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
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{ 7985, 10, -3 },
{ 13297, 10, -3 },
{ 163843, 10, -4 },
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{ 96921, 10, -4 },
{ 86921, 10, -4 },
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{ 7985, 10, -3 },
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{ 150394, 10, -4 },
{ 3673, 10, -3 },
{ 134865, 10, -4 },
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{ 125206, 10, -4 },
{ 29659, 10, -4 },
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{ 16523, 10, -3 },
{ 122617, 10, -4 },
{ 118135, 10, -4 },
{ 2, 10, 0 },
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{ 179082, 10, -4 },
{ 183466, 10, -4 }
},
y {
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{ 32167, 10, -4 },
{ 27684, 10, -4 },
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{ -18024, 10, -4 },
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{ 34755, 10, -4 },
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{ -39931, 10, -4 },
{ 52179, 10, -4 },
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{ 32167, 10, -4 },
{ -42519, 10, -4 },
{ 34755, 10, -4 },
{ -52179, 10, -4 },
{ 11862, 10, -4 },
{ 11862, 10, -4 },
{ 26925, 10, -4 },
{ 24862, 10, -4 },
{ 24862, 10, -4 },
{ 26925, 10, -4 },
{ 17113, 10, -4 },
{ 15162, 10, -4 },
{ 13099, 10, -4 },
{ 8518, 10, -4 },
{ 2882, 10, -4 },
{ 7011, 10, -4 },
{ 12647, 10, -4 },
{ 29345, 10, -4 },
{ 31408, 10, -4 },
{ -3729, 10, -4 },
{ -9365, 10, -4 },
{ 19645, 10, -4 },
{ 17582, 10, -4 },
{ -5237, 10, -4 },
{ 399, 10, -4 },
{ 33828, 10, -4 },
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{ -21613, 10, -4 },
{ 24283, 10, -4 },
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{ -11848, 10, -4 },
{ 24128, 10, -4 },
{ 22065, 10, -4 },
{ 40472, 10, -4 },
{ 46108, 10, -4 },
{ -28224, 10, -4 },
{ -3386, 10, -3 },
{ 44124, 10, -4 },
{ 38311, 10, -4 },
{ 40374, 10, -4 },
{ -29732, 10, -4 },
{ -24096, 10, -4 },
{ 21695, 10, -4 },
{ -40472, 10, -4 },
{ -46108, 10, -4 },
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{ 30562, 10, -4 },
{ 26178, 10, -4 },
{ -41979, 10, -4 },
{ -36343, 10, -4 },
{ 40744, 10, -4 },
{ -53783, 10, -4 },
{ -58167, 10, -4 },
{ -50574, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
7,
8,
11,
23
},
aid2 {
9,
10,
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 { 608, 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 25
},
{
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-octyl-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-[(2S,3S)-3-octyl-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-[(2S,3S)-3-octyl-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-[(2S,3S)-3-octyl-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-[(2S,3S)-3-octyl-4-oxidanylidene-oxetan-2-yl]tride
can-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-octyl-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/C31H57NO5/c1-5-7-9-11-13-14-15-16-18-20-26(36-31(
35)28(32-24-33)22-25(3)4)23-29-27(30(34)37-29)21-19-17-12-10-8-6-2/h24-29H,5-2
3H2,1-4H3,(H,32,33)/t26-,27-,28-,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QYVBRBCSILZWFP-DZUOILHNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 11, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "523.42367392"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H57NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "523.8"
},
{
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)CCCCCCCC)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](C[C@H]1[C@@H](C(=O)O1)CCCCCCCC)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 "523.42367392"
}
},
count {
heavy-atom 37,
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
}
}
}