PC-Compounds ::= {
{
id {
id cid 16045267
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
37,
39,
39,
39
},
aid2 {
21,
23,
18,
26,
19,
60,
20,
61,
27,
69,
30,
37,
30,
31,
38,
16,
31,
50,
17,
54,
55,
13,
23,
32,
36,
32,
36,
38,
78,
79,
17,
18,
40,
22,
41,
24,
42,
20,
21,
43,
23,
44,
27,
45,
25,
46,
47,
48,
25,
49,
30,
28,
29,
51,
52,
53,
33,
56,
57,
34,
58,
59,
35,
62,
63,
64,
65,
66,
67,
68,
70,
71,
72,
38,
39,
73,
74,
75,
76,
77
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 10,
top 18,
bottom 17,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 22,
bottom 16,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 16,
bottom 24,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 20,
bottom 21,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 23,
bottom 19,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 19,
bottom 27,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 12,
bottom 20,
below 48,
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
},
conformers {
{
x {
{ 30298, 10, -4 },
{ 98026, 10, -4 },
{ 1133, 10, -3 },
{ 4608, 10, -4 },
{ 43031, 10, -4 },
{ 106686, 10, -4 },
{ 124006, 10, -4 },
{ 98026, 10, -4 },
{ 43031, 10, -4 },
{ 115346, 10, -4 },
{ 132667, 10, -4 },
{ 22208, 10, -4 },
{ 30298, 10, -4 },
{ 17208, 10, -4 },
{ 29019, 10, -4 },
{ 115346, 10, -4 },
{ 124006, 10, -4 },
{ 106686, 10, -4 },
{ 17208, 10, -4 },
{ 14118, 10, -4 },
{ 27208, 10, -4 },
{ 124006, 10, -4 },
{ 22208, 10, -4 },
{ 106686, 10, -4 },
{ 115346, 10, -4 },
{ 89365, 10, -4 },
{ 33086, 10, -4 },
{ 80705, 10, -4 },
{ 89365, 10, -4 },
{ 115346, 10, -4 },
{ 106686, 10, -4 },
{ 14118, 10, -4 },
{ 72045, 10, -4 },
{ 80705, 10, -4 },
{ 106686, 10, -4 },
{ 27208, 10, -4 },
{ 106686, 10, -4 },
{ 33086, 10, -4 },
{ 98026, 10, -4 },
{ 120716, 10, -4 },
{ 129376, 10, -4 },
{ 106686, 10, -4 },
{ 11085, 10, -4 },
{ 13148, 10, -4 },
{ 33332, 10, -4 },
{ 126127, 10, -4 },
{ 130112, 10, -4 },
{ 27732, 10, -4 },
{ 101317, 10, -4 },
{ 120716, 10, -4 },
{ 89365, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 138036, 10, -4 },
{ 132667, 10, -4 },
{ 8469, 10, -3 },
{ 7672, 10, -3 },
{ 91486, 10, -4 },
{ 95471, 10, -4 },
{ 13852, 10, -4 },
{ 0, 10, 0 },
{ 8222, 10, -4 },
{ 68945, 10, -4 },
{ 66676, 10, -4 },
{ 75145, 10, -4 },
{ 77605, 10, -4 },
{ 75336, 10, -4 },
{ 83805, 10, -4 },
{ 46676, 10, -4 },
{ 112886, 10, -4 },
{ 106686, 10, -4 },
{ 100486, 10, -4 },
{ 108806, 10, -4 },
{ 112792, 10, -4 },
{ 94926, 10, -4 },
{ 92656, 10, -4 },
{ 101126, 10, -4 },
{ 32663, 10, -4 },
{ 22853, 10, -4 }
},
y {
{ 28311, 10, -4 },
{ 55369, 10, -4 },
{ 1071, 10, -3 },
{ 31401, 10, -4 },
{ 11756, 10, -4 },
{ 20369, 10, -4 },
{ 20369, 10, -4 },
{ 65369, 10, -4 },
{ 66622, 10, -4 },
{ 65369, 10, -4 },
{ 55369, 10, -4 },
{ 44189, 10, -4 },
{ 50067, 10, -4 },
{ 59577, 10, -4 },
{ 76803, 10, -4 },
{ 55369, 10, -4 },
{ 50369, 10, -4 },
{ 50369, 10, -4 },
{ 188, 10, -2 },
{ 28311, 10, -4 },
{ 188, 10, -2 },
{ 40369, 10, -4 },
{ 34189, 10, -4 },
{ 40369, 10, -4 },
{ 35369, 10, -4 },
{ 50369, 10, -4 },
{ 1071, 10, -3 },
{ 55369, 10, -4 },
{ 40369, 10, -4 },
{ 25369, 10, -4 },
{ 70369, 10, -4 },
{ 50067, 10, -4 },
{ 50369, 10, -4 },
{ 35369, 10, -4 },
{ 80369, 10, -4 },
{ 59577, 10, -4 },
{ 10369, 10, -4 },
{ 67668, 10, -4 },
{ 5369, 10, -4 },
{ 58469, 10, -4 },
{ 47269, 10, -4 },
{ 56569, 10, -4 },
{ 1977, 10, -3 },
{ 34435, 10, -4 },
{ 1977, 10, -3 },
{ 34543, 10, -4 },
{ 41446, 10, -4 },
{ 37004, 10, -4 },
{ 37269, 10, -4 },
{ 68469, 10, -4 },
{ 56569, 10, -4 },
{ 7992, 10, -4 },
{ 475, 10, -3 },
{ 52269, 10, -4 },
{ 61569, 10, -4 },
{ 60119, 10, -4 },
{ 60119, 10, -4 },
{ 34543, 10, -4 },
{ 41446, 10, -4 },
{ 5046, 10, -4 },
{ 27253, 10, -4 },
{ 48151, 10, -4 },
{ 55739, 10, -4 },
{ 47269, 10, -4 },
{ 45, 10, -1 },
{ 40739, 10, -4 },
{ 32269, 10, -4 },
{ 3, 10, 0 },
{ 674, 10, -3 },
{ 80369, 10, -4 },
{ 86569, 10, -4 },
{ 80369, 10, -4 },
{ 4543, 10, -4 },
{ 11446, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 81819, 10, -4 },
{ 77451, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
12,
12,
13,
14,
14,
16,
17,
18,
19,
20,
21,
23
},
aid2 {
13,
32,
36,
32,
36,
10,
11,
2,
3,
4,
27,
12
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 722, 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 "2021.05.07"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
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 "2021.05.07"
},
value binary '00000371F07BBC000000000000000000000000000001624000002000
00000000000000018000001E00180800000C3CE18306071806C81600AA0223F33C0010800B3280
A0154881880048835C1200A9201F50000F9E029B2183FCF9239000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro
furan-2-yl]-1,2,4-triazole-3-carboxamide;ethyl
(3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-1-cyclohex
enecarboxylic acid ethyl
ester;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-tria
zole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy
-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethyl
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexe
ne-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-y
l]-1,2,4-triazole-3-carboxamide;ethyl
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "ethyl
(3R,4R,5S)-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexene-1-carboxylate;1-
[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-
3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexe
ne-1-carboxylic acid ethyl
ester;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-t
riazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H28N2O4.C8H12N4O5/c1-5-12(6-2)22-14-9-11(16(20
)21-7-3)8-13(17)15(14)18-10(4)19;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8
/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);2-5,8,13-15H,1H2,(H2,9,16)/t13-,14+,15+;3-
,4-,5-,8-/m01/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VIWNRGQNQIIMGZ-NQBMNGILSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.28567687"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H40N6O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC.C1=NC(=NN1C2C(C(C(O2
)CO)O)O)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.C1=NC(
=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 234, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.28567687"
}
},
count {
heavy-atom 39,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}