PC-Compounds ::= {
{
id {
id cid 42606549
},
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
},
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,
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,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27
},
aid2 {
8,
12,
11,
19,
12,
19,
27,
20,
27,
54,
8,
10,
12,
28,
9,
29,
11,
30,
31,
13,
32,
33,
14,
34,
15,
35,
36,
16,
37,
38,
17,
39,
40,
18,
41,
42,
21,
43,
44,
23,
45,
46,
20,
22,
47,
24,
48,
49,
25,
26,
50,
51,
52,
53,
61,
62,
63,
55,
56,
57,
58,
59,
60,
64
},
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 10,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 9,
bottom 7,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 14,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 19,
bottom 22,
below 47,
parity any,
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
},
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 },
{ 113652, 10, -4 },
{ 120723, 10, -4 },
{ 29659, 10, -4 },
{ 118135, 10, -4 },
{ 121416, 10, -4 },
{ 2, 10, 0 },
{ 125206, 10, -4 },
{ 108475, 10, -4 },
{ 137453, 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 },
{ 122327, 10, -4 },
{ 34738, 10, -4 },
{ 27039, 10, -4 },
{ 124123, 10, -4 },
{ 119812, 10, -4 },
{ 127405, 10, -4 },
{ 123021, 10, -4 },
{ 131987, 10, -4 },
{ 12959, 10, -3 },
{ 12959, 10, -3 },
{ 120822, 10, -4 },
{ 11008, 10, -3 },
{ 102487, 10, -4 },
{ 106871, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 135848, 10, -4 }
},
y {
{ -16378, 10, -4 },
{ 5176, 10, -4 },
{ -23449, 10, -4 },
{ -7071, 10, -4 },
{ 11554, 10, -4 },
{ 7071, 10, -4 },
{ -6378, 10, -4 },
{ -6378, 10, -4 },
{ 694, 10, -4 },
{ 694, 10, -4 },
{ -1895, 10, -4 },
{ -16378, 10, -4 },
{ -1895, 10, -4 },
{ -11554, 10, -4 },
{ 5176, 10, -4 },
{ -14142, 10, -4 },
{ 2588, 10, -4 },
{ -23801, 10, -4 },
{ 2588, 10, -4 },
{ 9659, 10, -4 },
{ 9659, 10, -4 },
{ 19318, 10, -4 },
{ -2639, 10, -3 },
{ 7071, 10, -4 },
{ 2639, 10, -3 },
{ 21907, 10, -4 },
{ 14142, 10, -4 },
{ -875, 10, -3 },
{ -875, 10, -3 },
{ 6313, 10, -4 },
{ 425, 10, -3 },
{ 425, 10, -3 },
{ 6313, 10, -4 },
{ 4094, 10, -4 },
{ -5451, 10, -4 },
{ -7514, 10, -4 },
{ -12094, 10, -4 },
{ -1773, 10, -3 },
{ 8733, 10, -4 },
{ 10796, 10, -4 },
{ -13602, 10, -4 },
{ -7966, 10, -4 },
{ -968, 10, -4 },
{ -3031, 10, -4 },
{ -24342, 10, -4 },
{ -29978, 10, -4 },
{ 3671, 10, -4 },
{ 13215, 10, -4 },
{ 15278, 10, -4 },
{ 17714, 10, -4 },
{ -32378, 10, -4 },
{ -27994, 10, -4 },
{ -20401, 10, -4 },
{ 1082, 10, -4 },
{ 22005, 10, -4 },
{ 30774, 10, -4 },
{ 30774, 10, -4 },
{ 27895, 10, -4 },
{ 23511, 10, -4 },
{ 15918, 10, -4 },
{ 1306, 10, -3 },
{ 5466, 10, -4 },
{ 1082, 10, -4 },
{ 20131, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wavy
},
aid1 {
7,
8,
11,
20
},
aid2 {
10,
9,
2,
22
}
}
}
}
}
},
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 { 466, 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 15
},
{
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]pentyl]
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 "2-formamido-3-methylbutanoic acid
[(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]hexan-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]hexan-2-yl] 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-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl]
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-[(2S,3S)-3-hexyl-4-oxidanylidene-oxetan-2-yl]hexan
-2-yl] 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 "2-formamido-3-methyl-butyric acid
[(1S)-1-[[(2S,3S)-3-hexyl-4-keto-oxetan-2-yl]methyl]pentyl] 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/C21H37NO5/c1-5-7-9-10-12-17-18(27-20(17)24)13-16(
11-8-6-2)26-21(25)19(15(3)4)22-14-23/h14-19H,5-13H2,1-4H3,(H,22,23)/t16-,17-,1
8-,19?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IDTHXHIEWZCIAY-CMIFXSJHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 58, 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 "383.26717328"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H37NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.5"
},
{
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(CCCC)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]1[C@@H](OC1=O)C[C@H](CCCC)OC(=O)C(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 "383.26717328"
}
},
count {
heavy-atom 27,
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
}
}
}