PC-Compounds ::= {
{
id {
id cid 68723989
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
26,
30,
33
},
aid2 {
22,
23,
20,
40,
21,
41,
24,
43,
25,
28,
29,
32,
23,
25,
26,
25,
27,
26,
27,
27,
44,
45,
28,
29,
46,
28,
30,
47,
31,
32,
49,
29,
30,
31,
33,
31,
51,
52,
32,
33,
21,
22,
34,
23,
35,
24,
36,
37,
38,
39,
42,
48,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 2,
top 21,
bottom 22,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 23,
bottom 20,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 20,
bottom 24,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 9,
bottom 21,
below 37,
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
},
conformers {
{
x {
{ 76388, 10, -4 },
{ 95356, 10, -4 },
{ 102078, 10, -4 },
{ 63655, 10, -4 },
{ 67157, 10, -4 },
{ 66028, 10, -4 },
{ 100669, 10, -4 },
{ 4001, 10, -3 },
{ 84478, 10, -4 },
{ 75818, 10, -4 },
{ 93138, 10, -4 },
{ 84478, 10, -4 },
{ 83348, 10, -4 },
{ 74688, 10, -4 },
{ 2269, 10, -3 },
{ 92008, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 89478, 10, -4 },
{ 92568, 10, -4 },
{ 79478, 10, -4 },
{ 84478, 10, -4 },
{ 736, 10, -2 },
{ 75818, 10, -4 },
{ 93138, 10, -4 },
{ 84478, 10, -4 },
{ 74688, 10, -4 },
{ 92008, 10, -4 },
{ 83348, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 86663, 10, -4 },
{ 96952, 10, -4 },
{ 73354, 10, -4 },
{ 78954, 10, -4 },
{ 79172, 10, -4 },
{ 71891, 10, -4 },
{ 92834, 10, -4 },
{ 106686, 10, -4 },
{ 98507, 10, -4 },
{ 6001, 10, -3 },
{ 89847, 10, -4 },
{ 79108, 10, -4 },
{ 83348, 10, -4 },
{ 69319, 10, -4 },
{ 83348, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 0, 10, 0 },
{ 5369, 10, -4 }
},
y {
{ 48978, 10, -4 },
{ 66579, 10, -4 },
{ 45888, 10, -4 },
{ 65533, 10, -4 },
{ 331, 10, -2 },
{ 118738, 10, -4 },
{ 118738, 10, -4 },
{ 72469, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 118738, 10, -4 },
{ 103738, 10, -4 },
{ 72469, 10, -4 },
{ 103738, 10, -4 },
{ 57469, 10, -4 },
{ 72469, 10, -4 },
{ 57469, 10, -4 },
{ 58488, 10, -4 },
{ 48978, 10, -4 },
{ 58488, 10, -4 },
{ 431, 10, -2 },
{ 66579, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 113738, 10, -4 },
{ 113738, 10, -4 },
{ 98738, 10, -4 },
{ 67469, 10, -4 },
{ 67469, 10, -4 },
{ 52469, 10, -4 },
{ 64013, 10, -4 },
{ 53362, 10, -4 },
{ 57518, 10, -4 },
{ 40285, 10, -4 },
{ 69296, 10, -4 },
{ 72538, 10, -4 },
{ 72243, 10, -4 },
{ 50036, 10, -4 },
{ 312, 10, -2 },
{ 70549, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 124938, 10, -4 },
{ 100638, 10, -4 },
{ 92538, 10, -4 },
{ 78669, 10, -4 },
{ 46269, 10, -4 },
{ 69369, 10, -4 },
{ 78669, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
9,
9,
10,
10,
11,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
25,
26,
25,
27,
26,
27,
28,
29,
28,
30,
31,
32,
29,
30,
31,
33,
32,
33,
2,
3,
24,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 716, 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 8
},
{
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 2
},
{
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 '00000371E073FC000000000000000000000000000001200000002040
80000000000000000000001E00100800000814E18006010003C006002800000134000000010000
000100800800008310020088000E40000F0722130000F030020000000000000000000000000000
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;6-amino-1H-1,3,5-triazin-2-one;1H-1,3,
5-triazine-2,4-dione"
},
{
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;6-amino-1H-1,3,5-triazin-2-one;1H-1,3,5-triazin
e-2,4-dione"
},
{
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;6-amino-1H-1
,3,5-triazin-2-one;1H-1,3,5-triazine-2,4-dione"
},
{
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;6-amino-1H-1,3,5-triazin-2-one;1H-1,3,5-triazin
e-2,4-dione"
},
{
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;6-azanyl-1H-1,3,5-triazin-2-one;1H-1,3,5-t
riazine-2,4-dione"
},
{
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;6-amino-1H-s-triazin-2-one;1H-s-triazine-2,4-qui
none"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C8H12N4O5.C3H4N4O.C3H3N3O2/c9-7-10-2-12(8(16)11-7
)6-5(15)4(14)3(1-13)17-6;4-2-5-1-6-3(8)7-2;7-2-4-1-5-3(8)6-2/h2-6,13-15H,1H2,(
H2,9,11,16);1H,(H3,4,5,6,7,8);1H,(H2,4,5,6,7,8)/t3-,4-,5-,6-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VZNAPARWBDVKRD-OXIHULNRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.14180661"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H19N11O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.37"
},
{
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(=O)NC(=O)N1.C1=NC(=O)NC(=N1)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(=O)NC(=O)N1.C1=NC(=O)NC(=N1)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 { 291, 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 "469.14180661"
}
},
count {
heavy-atom 33,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}