PC-Compounds ::= {
{
id {
id cid 68199001
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
17,
18,
19,
19,
19
},
aid2 {
13,
14,
11,
18,
12,
27,
15,
29,
16,
18,
13,
16,
17,
16,
20,
17,
20,
20,
33,
34,
12,
13,
21,
14,
22,
23,
15,
24,
25,
26,
28,
19,
30,
31,
32
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 14,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 7,
bottom 11,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 15,
below 24,
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
},
conformers {
{
x {
{ 36377, 10, -4 },
{ 62068, 10, -4 },
{ 55345, 10, -4 },
{ 23644, 10, -4 },
{ 27147, 10, -4 },
{ 6742, 10, -3 },
{ 44467, 10, -4 },
{ 35807, 10, -4 },
{ 53128, 10, -4 },
{ 44467, 10, -4 },
{ 52558, 10, -4 },
{ 49467, 10, -4 },
{ 44467, 10, -4 },
{ 39467, 10, -4 },
{ 3359, 10, -3 },
{ 35807, 10, -4 },
{ 53128, 10, -4 },
{ 695, 10, -2 },
{ 7901, 10, -3 },
{ 44467, 10, -4 },
{ 56942, 10, -4 },
{ 46653, 10, -4 },
{ 38943, 10, -4 },
{ 33344, 10, -4 },
{ 39162, 10, -4 },
{ 3188, 10, -3 },
{ 52823, 10, -4 },
{ 58497, 10, -4 },
{ 2, 10, 0 },
{ 77094, 10, -4 },
{ 84907, 10, -4 },
{ 80926, 10, -4 },
{ 49837, 10, -4 },
{ 39098, 10, -4 }
},
y {
{ 12857, 10, -4 },
{ 9766, 10, -4 },
{ 30457, 10, -4 },
{ 29412, 10, -4 },
{ -3021, 10, -4 },
{ 26239, 10, -4 },
{ -3021, 10, -4 },
{ -18021, 10, -4 },
{ -18021, 10, -4 },
{ -33021, 10, -4 },
{ 12857, 10, -4 },
{ 22367, 10, -4 },
{ 6979, 10, -4 },
{ 22367, 10, -4 },
{ 30457, 10, -4 },
{ -8021, 10, -4 },
{ -8021, 10, -4 },
{ 16458, 10, -4 },
{ 13368, 10, -4 },
{ -23021, 10, -4 },
{ 17241, 10, -4 },
{ 27891, 10, -4 },
{ 4164, 10, -4 },
{ 21397, 10, -4 },
{ 33175, 10, -4 },
{ 36417, 10, -4 },
{ 36121, 10, -4 },
{ -4921, 10, -4 },
{ 34428, 10, -4 },
{ 7471, 10, -4 },
{ 11452, 10, -4 },
{ 19264, 10, -4 },
{ -36121, 10, -4 },
{ -36121, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-down,
wedge-down
},
aid1 {
7,
7,
8,
8,
9,
9,
11,
12,
13,
14
},
aid2 {
16,
17,
16,
20,
17,
20,
2,
3,
7,
15
}
}
}
}
}
},
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 { 478, 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 6
},
{
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 3
},
{
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 4
},
{
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 '00000371C073B8000000000000000000000000000001200000002000
00000000000000000000001E00100800000814E18006030803400600280000913C000000010000
000100000800008310020088000F4000070602130000F030020000000000000000000000000000
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 "[(2R,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-
(hydroxymethyl)tetrahydrofuran-3-yl] acetate"
},
{
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 "acetic acid
[(2R,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-o
xolanyl] ester"
},
{
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 "[(2R,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl
)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate"
},
{
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 "[(2R,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-
(hydroxymethyl)oxolan-3-yl] acetate"
},
{
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 "[(2R,5R)-2-(4-azanyl-2-oxidanylidene-1,3,5-triazin-1-yl)-5
-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] ethanoate"
},
{
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 "acetic acid
[(2R,5R)-2-(4-amino-2-keto-s-triazin-1-yl)-4-hydroxy-5-methylol-tetrahydrofur
an-3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H14N4O6/c1-4(16)19-7-6(17)5(2-15)20-8(7)14-3-1
2-9(11)13-10(14)18/h3,5-8,15,17H,2H2,1H3,(H2,11,13,18)/t5-,6?,7?,8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KQYGCNNLVAUSKJ-LFHVAVFRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -16, 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 "286.09133418"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H14N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1C(C(OC1N2C=NC(=NC2=O)N)CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1[C@@H](O[C@@H](C1O)CO)N2C=NC(=NC2=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 { 147, 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 "286.09133418"
}
},
count {
heavy-atom 20,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}