PC-Compounds ::= {
{
id {
id cid 16746584
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
31,
31,
31,
32
},
aid2 {
14,
15,
15,
22,
29,
21,
29,
30,
13,
21,
43,
23,
32,
64,
24,
30,
63,
25,
32,
12,
13,
33,
34,
16,
17,
35,
15,
36,
18,
19,
20,
37,
38,
39,
40,
41,
42,
44,
45,
46,
47,
48,
49,
50,
51,
52,
23,
26,
27,
28,
25,
29,
31,
53,
30,
54,
55,
56,
57,
58,
59,
60,
61,
62,
65,
66,
67,
68
},
order {
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 11,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 31,
bottom 29,
below 53,
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
},
conformers {
{
x {
{ 103668, 10, -4 },
{ 112328, 10, -4 },
{ 34863, 10, -4 },
{ 77687, 10, -4 },
{ 46453, 10, -4 },
{ 66668, 10, -4 },
{ 95008, 10, -4 },
{ 94438, 10, -4 },
{ 61316, 10, -4 },
{ 81348, 10, -4 },
{ 86348, 10, -4 },
{ 86348, 10, -4 },
{ 95008, 10, -4 },
{ 112328, 10, -4 },
{ 103668, 10, -4 },
{ 77687, 10, -4 },
{ 95008, 10, -4 },
{ 120989, 10, -4 },
{ 107328, 10, -4 },
{ 117328, 10, -4 },
{ 86348, 10, -4 },
{ 27431, 10, -4 },
{ 86348, 10, -4 },
{ 51805, 10, -4 },
{ 78258, 10, -4 },
{ 2, 10, 0 },
{ 2074, 10, -3 },
{ 34123, 10, -4 },
{ 44374, 10, -4 },
{ 68747, 10, -4 },
{ 49726, 10, -4 },
{ 91348, 10, -4 },
{ 80242, 10, -4 },
{ 84227, 10, -4 },
{ 80978, 10, -4 },
{ 100377, 10, -4 },
{ 80787, 10, -4 },
{ 72318, 10, -4 },
{ 74587, 10, -4 },
{ 98108, 10, -4 },
{ 100377, 10, -4 },
{ 91908, 10, -4 },
{ 100377, 10, -4 },
{ 124089, 10, -4 },
{ 126358, 10, -4 },
{ 117889, 10, -4 },
{ 112698, 10, -4 },
{ 104228, 10, -4 },
{ 101959, 10, -4 },
{ 111959, 10, -4 },
{ 120428, 10, -4 },
{ 122698, 10, -4 },
{ 53094, 10, -4 },
{ 15851, 10, -4 },
{ 15392, 10, -4 },
{ 24149, 10, -4 },
{ 25348, 10, -4 },
{ 16592, 10, -4 },
{ 16133, 10, -4 },
{ 29515, 10, -4 },
{ 38271, 10, -4 },
{ 3873, 10, -3 },
{ 62604, 10, -4 },
{ 100334, 10, -4 },
{ 5579, 10, -3 },
{ 48437, 10, -4 },
{ 43661, 10, -4 },
{ 94992, 10, -4 }
},
y {
{ 25226, 10, -4 },
{ 10226, 10, -4 },
{ -24764, 10, -4 },
{ 226, 10, -4 },
{ -37635, 10, -4 },
{ -778, 10, -3 },
{ 226, 10, -4 },
{ -20652, 10, -4 },
{ -24253, 10, -4 },
{ -30162, 10, -4 },
{ 15226, 10, -4 },
{ 25226, 10, -4 },
{ 10226, 10, -4 },
{ 30226, 10, -4 },
{ 15226, 10, -4 },
{ 30226, 10, -4 },
{ 30226, 10, -4 },
{ 35226, 10, -4 },
{ 38886, 10, -4 },
{ 21566, 10, -4 },
{ -4774, 10, -4 },
{ -31455, 10, -4 },
{ -14774, 10, -4 },
{ -21163, 10, -4 },
{ -20652, 10, -4 },
{ -38146, 10, -4 },
{ -24024, 10, -4 },
{ -38886, 10, -4 },
{ -27854, 10, -4 },
{ -17562, 10, -4 },
{ -11381, 10, -4 },
{ -30162, 10, -4 },
{ 16303, 10, -4 },
{ 94, 10, -2 },
{ 22126, 10, -4 },
{ 7126, 10, -4 },
{ 35596, 10, -4 },
{ 33326, 10, -4 },
{ 24857, 10, -4 },
{ 24857, 10, -4 },
{ 33326, 10, -4 },
{ 35596, 10, -4 },
{ -2874, 10, -4 },
{ 29857, 10, -4 },
{ 38326, 10, -4 },
{ 40596, 10, -4 },
{ 41986, 10, -4 },
{ 44256, 10, -4 },
{ 35786, 10, -4 },
{ 18466, 10, -4 },
{ 16197, 10, -4 },
{ 24666, 10, -4 },
{ -27227, 10, -4 },
{ -33539, 10, -4 },
{ -42295, 10, -4 },
{ -42754, 10, -4 },
{ -19875, 10, -4 },
{ -19416, 10, -4 },
{ -28172, 10, -4 },
{ -43035, 10, -4 },
{ -43494, 10, -4 },
{ -34738, 10, -4 },
{ -30317, 10, -4 },
{ -18736, 10, -4 },
{ -10092, 10, -4 },
{ -5317, 10, -4 },
{ -1267, 10, -3 },
{ -35178, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down
},
aid1 {
8,
8,
10,
10,
13,
23,
24
},
aid2 {
23,
32,
25,
32,
7,
25,
9
}
}
}
}
}
},
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 { 696, 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 7
},
{
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 3
},
{
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 12
},
{
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 '00000371F07BB8000000000000000000000000000001600000000000
00000000000000018000001E00100000000D6CC19604079816C99400A80105F17C0080802D9710
A0015981A8544082481A40C8201701884C1602D001608D00000C00000000000000000000000000
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 "tert-butyl
(2S)-2-[[4-[[(1S)-2-tert-butoxy-1-methyl-2-oxo-ethyl]carbamoyl]-1H-imidazole-
5-carbonyl]amino]-4-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)-4-methyl-2-[[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-
1-oxopropan-2-yl]amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]pentanoic
acid tert-butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
(2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopr
opan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
(2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carb
amoyl]-1H-imidazole-5-carbonyl]amino]pentanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
(2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-propa
n-2-yl]carbamoyl]-1H-imidazol-5-yl]carbonylamino]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)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-ethyl]carb
amoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-valeric acid tert-butyl 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/C22H36N4O6/c1-12(2)10-14(20(30)32-22(7,8)9)26-18(
28)16-15(23-11-24-16)17(27)25-13(3)19(29)31-21(4,5)6/h11-14H,10H2,1-9H3,(H,23,
24)(H,25,27)(H,26,28)/t13-,14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BHEFHSCQSORRQM-KBPBESRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "452.26348488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H36N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(C(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC(C)C(=O)OC(
C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)N[C@@H](CC(C)
C)C(=O)OC(C)(C)C"
},
{
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 { 14, 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 "452.26348488"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}