PC-Compounds ::= {
{
id {
id cid 49850238
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
c,
c,
c,
b,
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,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
41,
42,
43,
43,
44
},
aid2 {
20,
21,
18,
52,
19,
53,
22,
55,
45,
75,
45,
76,
31,
33,
37,
11,
21,
23,
24,
23,
24,
27,
31,
61,
28,
37,
70,
33,
71,
72,
41,
43,
42,
44,
19,
20,
46,
21,
47,
22,
48,
49,
50,
51,
54,
33,
26,
27,
56,
57,
29,
30,
58,
45,
59,
31,
32,
60,
62,
63,
64,
65,
66,
67,
34,
68,
69,
35,
36,
38,
73,
39,
74,
41,
40,
77,
40,
78,
79,
42,
80,
44,
81,
82
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 2,
top 19,
bottom 20,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 21,
bottom 18,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 18,
bottom 22,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 10,
bottom 19,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 13,
top 25,
bottom 45,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 32,
bottom 31,
below 60,
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
},
conformers {
{
x {
{ 55631, 10, -4 },
{ 36663, 10, -4 },
{ 2994, 10, -3 },
{ 68364, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 68364, 10, -4 },
{ 65991, 10, -4 },
{ 47541, 10, -4 },
{ 55631, 10, -4 },
{ 42541, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 54352, 10, -4 },
{ 83312, 10, -4 },
{ 83312, 10, -4 },
{ 42541, 10, -4 },
{ 39451, 10, -4 },
{ 52541, 10, -4 },
{ 47541, 10, -4 },
{ 58419, 10, -4 },
{ 39451, 10, -4 },
{ 52541, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 58419, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 65991, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 74651, 10, -4 },
{ 74651, 10, -4 },
{ 91972, 10, -4 },
{ 91972, 10, -4 },
{ 3135, 10, -3 },
{ 36417, 10, -4 },
{ 38481, 10, -4 },
{ 58665, 10, -4 },
{ 42017, 10, -4 },
{ 52846, 10, -4 },
{ 60128, 10, -4 },
{ 39185, 10, -4 },
{ 25333, 10, -4 },
{ 33554, 10, -4 },
{ 72008, 10, -4 },
{ 18705, 10, -4 },
{ 26675, 10, -4 },
{ 866, 10, -3 },
{ 3135, 10, -3 },
{ 5404, 10, -3 },
{ 4538, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 2023, 10, -3 },
{ 1403, 10, -3 },
{ 783, 10, -3 },
{ 50791, 10, -4 },
{ 54776, 10, -4 },
{ 57331, 10, -4 },
{ 57996, 10, -4 },
{ 48186, 10, -4 },
{ 4538, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 69282, 10, -4 },
{ 97341, 10, -4 },
{ 97341, 10, -4 }
},
y {
{ 23561, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 7005, 10, -4 },
{ 168268, 10, -4 },
{ 168268, 10, -4 },
{ 133268, 10, -4 },
{ 61872, 10, -4 },
{ 123268, 10, -4 },
{ 39438, 10, -4 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 148268, 10, -4 },
{ 138268, 10, -4 },
{ 72052, 10, -4 },
{ 133268, 10, -4 },
{ 153268, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 596, 10, -3 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 148268, 10, -4 },
{ 153268, 10, -4 },
{ 153268, 10, -4 },
{ 133268, 10, -4 },
{ 148268, 10, -4 },
{ 163268, 10, -4 },
{ 138268, 10, -4 },
{ 123268, 10, -4 },
{ 62917, 10, -4 },
{ 118268, 10, -4 },
{ 108268, 10, -4 },
{ 123268, 10, -4 },
{ 133268, 10, -4 },
{ 103268, 10, -4 },
{ 118268, 10, -4 },
{ 108268, 10, -4 },
{ 138268, 10, -4 },
{ 148268, 10, -4 },
{ 138268, 10, -4 },
{ 148268, 10, -4 },
{ 163268, 10, -4 },
{ 1502, 10, -3 },
{ 29684, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 434, 10, -2 },
{ 1989, 10, -4 },
{ 143519, 10, -4 },
{ 143519, 10, -4 },
{ 156368, 10, -4 },
{ 147068, 10, -4 },
{ 130168, 10, -4 },
{ 151368, 10, -4 },
{ 153638, 10, -4 },
{ 145168, 10, -4 },
{ 142899, 10, -4 },
{ 163268, 10, -4 },
{ 169468, 10, -4 },
{ 163268, 10, -4 },
{ 117442, 10, -4 },
{ 124345, 10, -4 },
{ 144468, 10, -4 },
{ 77068, 10, -4 },
{ 727, 10, -2 },
{ 105168, 10, -4 },
{ 129468, 10, -4 },
{ 174468, 10, -4 },
{ 174468, 10, -4 },
{ 97068, 10, -4 },
{ 121368, 10, -4 },
{ 105168, 10, -4 },
{ 151368, 10, -4 },
{ 135168, 10, -4 },
{ 151368, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
12,
16,
16,
17,
17,
18,
19,
20,
21,
27,
28,
34,
34,
35,
36,
38,
39,
41,
43
},
aid2 {
11,
23,
24,
23,
24,
41,
43,
42,
44,
2,
3,
22,
10,
13,
14,
35,
36,
38,
39,
40,
40,
42,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 804, 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 13
},
{
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 8
},
{
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 12
},
{
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 '00000371F27BFC000000000000000000000000000001624000003C40
0000000000000001F000281E00180800000D3CE19F063F9096C81600AA033777740092802F3792
A01DD881B874C88B787AC0D9319E60882F9E02DB88C7F8B8828E00000000000000000000000000
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;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(p
yrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolany
l]-1,2,4-triazole-3-carboxamide;[(1R)-3-methyl-1-[[(2S)-1-oxo-2-[[oxo(2-pyrazi
nyl)methyl]amino]-3-phenylpropyl]amino]butyl]boronic acid"
},
{
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;[(1R)-3-met
hyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl
]boronic acid"
},
{
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;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2
-carbonylamino)propanoyl]amino]butyl]boronic acid"
},
{
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 "1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan
-2-yl]-1,2,4-triazole-3-carboxamide;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazi
n-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-
2-yl]-1,2,4-triazole-3-carboxamide;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin
oylamino)propanoyl]amino]butyl]boronic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H25BN4O4.C8H12N4O5/c1-13(2)10-17(20(27)28)24-1
8(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16;9-6(16)7-10-2-12(11-7)8
-5(15)4(14)3(1-13)17-8/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25
);2-5,8,13-15H,1H2,(H2,9,16)/t15-,17-;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 "ACMSCXCMCILMLL-GPUSZIPSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.2776550"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H37BN8O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O.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 "B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)
(O)O.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 { 268, 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 "628.2776550"
}
},
count {
heavy-atom 45,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}