PC-Compounds ::= {
{
id {
id cid 57692895
},
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
},
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,
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,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28
},
aid2 {
7,
12,
11,
19,
12,
19,
28,
20,
28,
54,
8,
9,
29,
10,
12,
30,
11,
31,
32,
13,
33,
34,
14,
35,
15,
36,
37,
16,
38,
39,
17,
40,
41,
18,
42,
43,
21,
44,
45,
22,
46,
47,
20,
23,
48,
24,
49,
50,
25,
51,
52,
26,
27,
53,
55,
56,
57,
64,
65,
66,
58,
59,
60,
61,
62,
63,
67
},
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
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 9,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 10,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 14,
bottom 9,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 23,
bottom 19,
below 48,
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
},
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 },
{ 53461, 10, -4 },
{ 9951, 10, -3 },
{ 4639, 10, -3 },
{ 109169, 10, -4 },
{ 3673, 10, -3 },
{ 111757, 10, -4 },
{ 113652, 10, -4 },
{ 120723, 10, -4 },
{ 29659, 10, -4 },
{ 121416, 10, -4 },
{ 118135, 10, -4 },
{ 2, 10, 0 },
{ 124004, 10, -4 },
{ 125206, 10, -4 },
{ 108475, 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 },
{ 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 },
{ 122327, 10, -4 },
{ 34738, 10, -4 },
{ 27039, 10, -4 },
{ 127593, 10, -4 },
{ 121957, 10, -4 },
{ 124123, 10, -4 },
{ 131987, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 12959, 10, -3 },
{ 12959, 10, -3 },
{ 120822, 10, -4 },
{ 11008, 10, -3 },
{ 102487, 10, -4 },
{ 106871, 10, -4 },
{ 118016, 10, -4 },
{ 125609, 10, -4 },
{ 129993, 10, -4 },
{ 135848, 10, -4 }
},
y {
{ -11548, 10, -4 },
{ 10006, 10, -4 },
{ -18619, 10, -4 },
{ -2241, 10, -4 },
{ 16384, 10, -4 },
{ 11901, 10, -4 },
{ -1548, 10, -4 },
{ -1548, 10, -4 },
{ 5523, 10, -4 },
{ 5523, 10, -4 },
{ 2935, 10, -4 },
{ -11548, 10, -4 },
{ 2935, 10, -4 },
{ -6724, 10, -4 },
{ 10006, 10, -4 },
{ -9313, 10, -4 },
{ 7418, 10, -4 },
{ -18972, 10, -4 },
{ 7418, 10, -4 },
{ 14489, 10, -4 },
{ 14489, 10, -4 },
{ -2156, 10, -3 },
{ 24148, 10, -4 },
{ 11901, 10, -4 },
{ -31219, 10, -4 },
{ 31219, 10, -4 },
{ 26736, 10, -4 },
{ 18972, 10, -4 },
{ -3921, 10, -4 },
{ -3921, 10, -4 },
{ 11142, 10, -4 },
{ 9079, 10, -4 },
{ 9079, 10, -4 },
{ 11142, 10, -4 },
{ 8924, 10, -4 },
{ -621, 10, -4 },
{ -2684, 10, -4 },
{ -7265, 10, -4 },
{ -12901, 10, -4 },
{ 13562, 10, -4 },
{ 15625, 10, -4 },
{ -8772, 10, -4 },
{ -3136, 10, -4 },
{ 3862, 10, -4 },
{ 1799, 10, -4 },
{ -19512, 10, -4 },
{ -25148, 10, -4 },
{ 85, 10, -2 },
{ 18045, 10, -4 },
{ 20108, 10, -4 },
{ -2102, 10, -3 },
{ -15384, 10, -4 },
{ 22544, 10, -4 },
{ 5912, 10, -4 },
{ 17889, 10, -4 },
{ 10296, 10, -4 },
{ 5912, 10, -4 },
{ 26835, 10, -4 },
{ 35603, 10, -4 },
{ 35603, 10, -4 },
{ 32725, 10, -4 },
{ 28341, 10, -4 },
{ 20748, 10, -4 },
{ -32824, 10, -4 },
{ -37208, 10, -4 },
{ -29614, 10, -4 },
{ 2496, 10, -3 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
7,
8,
11,
20
},
aid2 {
9,
10,
2,
6
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 48, 10, 1 }
},
{
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 16
},
{
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-[[(3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]hexyl]
(2S)-2-formamido-3-methyl-butanoate"
},
{
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-formamido-3-methylbutanoic acid
[(2S)-1-[(3S)-3-hexyl-4-oxo-2-oxetanyl]heptan-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-[(3S)-3-hexyl-4-oxooxetan-2-yl]hepta
n-2-yl] (2S)-2-formamido-3-methylbutanoate"
},
{
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-[(3S)-3-hexyl-4-oxooxetan-2-yl]heptan-2-yl]
(2S)-2-formamido-3-methylbutanoate"
},
{
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-[(3S)-3-hexyl-4-oxidanylidene-oxetan-2-yl]heptan-2
-yl] (2S)-2-formamido-3-methyl-butanoate"
},
{
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-formamido-3-methyl-butyric acid
[(1S)-1-[[(3S)-3-hexyl-4-keto-oxetan-2-yl]methyl]hexyl] 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/C22H39NO5/c1-5-7-9-11-13-18-19(28-21(18)25)14-17(
12-10-8-6-2)27-22(26)20(16(3)4)23-15-24/h15-20H,5-14H2,1-4H3,(H,23,24)/t17-,18
-,19?,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WWGVIIVMPMBQFV-DQTVCYTJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 64, 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 "397.28282334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H39NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC1C(OC1=O)CC(CCCCC)OC(=O)C(C(C)C)NC=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC[C@H]1C(OC1=O)C[C@H](CCCCC)OC(=O)[C@H](C(C)C)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 "397.28282334"
}
},
count {
heavy-atom 28,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}