PC-Compounds ::= {
{
id {
id cid 56834998
},
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
},
element {
o,
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,
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,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
31,
32
},
aid2 {
23,
25,
24,
26,
19,
47,
20,
48,
21,
49,
22,
50,
27,
53,
28,
54,
30,
34,
25,
30,
31,
13,
26,
29,
32,
29,
32,
31,
33,
30,
33,
33,
55,
56,
34,
57,
58,
20,
23,
35,
25,
36,
22,
24,
37,
26,
38,
27,
39,
28,
40,
41,
42,
43,
44,
45,
46,
51,
52,
34
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
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
}
},
stereo {
tetrahedral {
center 19,
above 3,
top 20,
bottom 23,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 25,
bottom 19,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 22,
bottom 24,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 26,
bottom 21,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 19,
bottom 27,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 21,
bottom 28,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 11,
bottom 20,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 12,
bottom 22,
below 42,
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
},
conformers {
{
x {
{ 16377, 10, -4 },
{ 96974, 10, -4 },
{ 35345, 10, -4 },
{ 42068, 10, -4 },
{ 78006, 10, -4 },
{ 71283, 10, -4 },
{ 3644, 10, -4 },
{ 109707, 10, -4 },
{ 7147, 10, -4 },
{ 109707, 10, -4 },
{ 24467, 10, -4 },
{ 88884, 10, -4 },
{ 96974, 10, -4 },
{ 83884, 10, -4 },
{ 33128, 10, -4 },
{ 15807, 10, -4 },
{ 24467, 10, -4 },
{ 95694, 10, -4 },
{ 29467, 10, -4 },
{ 32558, 10, -4 },
{ 83884, 10, -4 },
{ 80794, 10, -4 },
{ 19467, 10, -4 },
{ 93884, 10, -4 },
{ 24467, 10, -4 },
{ 88884, 10, -4 },
{ 1359, 10, -3 },
{ 99762, 10, -4 },
{ 80794, 10, -4 },
{ 15807, 10, -4 },
{ 33128, 10, -4 },
{ 93884, 10, -4 },
{ 24467, 10, -4 },
{ 99762, 10, -4 },
{ 26653, 10, -4 },
{ 36942, 10, -4 },
{ 7776, 10, -3 },
{ 79824, 10, -4 },
{ 13344, 10, -4 },
{ 100007, 10, -4 },
{ 18943, 10, -4 },
{ 8336, 10, -3 },
{ 19162, 10, -4 },
{ 1188, 10, -3 },
{ 94189, 10, -4 },
{ 101471, 10, -4 },
{ 32823, 10, -4 },
{ 46676, 10, -4 },
{ 80528, 10, -4 },
{ 66676, 10, -4 },
{ 74897, 10, -4 },
{ 38497, 10, -4 },
{ 0, 10, 0 },
{ 113351, 10, -4 },
{ 29837, 10, -4 },
{ 19098, 10, -4 },
{ 99339, 10, -4 },
{ 89528, 10, -4 }
},
y {
{ 51243, 10, -4 },
{ 23561, 10, -4 },
{ 68844, 10, -4 },
{ 48153, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 67798, 10, -4 },
{ 7005, 10, -4 },
{ 35365, 10, -4 },
{ 61872, 10, -4 },
{ 35365, 10, -4 },
{ 39438, 10, -4 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 20365, 10, -4 },
{ 20365, 10, -4 },
{ 5365, 10, -4 },
{ 72052, 10, -4 },
{ 60753, 10, -4 },
{ 51243, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 60753, 10, -4 },
{ 1405, 10, -3 },
{ 45365, 10, -4 },
{ 29438, 10, -4 },
{ 68844, 10, -4 },
{ 596, 10, -3 },
{ 45316, 10, -4 },
{ 30365, 10, -4 },
{ 30365, 10, -4 },
{ 54827, 10, -4 },
{ 15365, 10, -4 },
{ 62917, 10, -4 },
{ 66278, 10, -4 },
{ 55627, 10, -4 },
{ 1502, 10, -3 },
{ 29684, 10, -4 },
{ 59784, 10, -4 },
{ 1502, 10, -3 },
{ 4255, 10, -3 },
{ 32253, 10, -4 },
{ 71562, 10, -4 },
{ 74803, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 74508, 10, -4 },
{ 52301, 10, -4 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 434, 10, -2 },
{ 33465, 10, -4 },
{ 72814, 10, -4 },
{ 1989, 10, -4 },
{ 2265, 10, -4 },
{ 2265, 10, -4 },
{ 77068, 10, -4 },
{ 727, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
19,
20,
21,
22,
23,
24,
25,
26
},
aid2 {
30,
31,
13,
29,
32,
29,
32,
31,
33,
30,
33,
3,
4,
5,
6,
27,
28,
11,
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 { 688, 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 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 5
},
{
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 '00000371E07BFC000000000000000000000000000001624480002000
00000000000000018000001E00180800000814E183060510074816002A000331340010800B1280
A01540008800008358020088201E40000F0E02130000F030020000000000000000000000000000
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 "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)te
trahydrofuran-2-yl]-1,3,5-triazin-2-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydr
oxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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 "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2
-oxolanyl]-1,3,5-triazin-2-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl
)-2-oxolanyl]-1,2,4-triazole-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 "4-amino-1-[(2R,3R,4S,5R)-3,4-d
ihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;1-[(2R,3R
,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-tr
iazole-3-carboxamide"
},
{
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 "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox
olan-2-yl]-1,3,5-triazin-2-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl
)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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 "4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidan
yl)oxolan-2-yl]-1,3,5-triazin-2-one;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 "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahyd
rofuran-2-yl]-s-triazin-2-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrah
ydrofuran-2-yl]-1,2,4-triazole-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/2C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1
-13)17-8;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-5,8,13-15H,1H2,(H2,9
,16);2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,8-;3-,4-,5-,6-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AJFTUAQYHUINCU-WKDDBBJKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "488.16153899"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H24N8O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "488.41"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N.C1=NC(=NC(=O)N1C2C(C(C(
O2)CO)O)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 "C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N.C1=NC
(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)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 { 285, 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 "488.16153899"
}
},
count {
heavy-atom 34,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}