PC-Compounds ::= {
{
id {
id cid 66886362
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
17
},
aid2 {
13,
14,
11,
26,
12,
25,
15,
28,
16,
31,
32,
14,
16,
17,
16,
18,
17,
18,
18,
29,
30,
12,
13,
19,
14,
20,
15,
21,
22,
23,
24,
27
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
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 19,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 14,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 15,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 7,
bottom 12,
below 22,
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
},
conformers {
{
x {
{ 47116, 10, -4 },
{ 66084, 10, -4 },
{ 72807, 10, -4 },
{ 34383, 10, -4 },
{ 37886, 10, -4 },
{ 5369, 10, -4 },
{ 55206, 10, -4 },
{ 46546, 10, -4 },
{ 63866, 10, -4 },
{ 55206, 10, -4 },
{ 60206, 10, -4 },
{ 63296, 10, -4 },
{ 50206, 10, -4 },
{ 55206, 10, -4 },
{ 44328, 10, -4 },
{ 46546, 10, -4 },
{ 63866, 10, -4 },
{ 55206, 10, -4 },
{ 57391, 10, -4 },
{ 6768, 10, -3 },
{ 44082, 10, -4 },
{ 49682, 10, -4 },
{ 49901, 10, -4 },
{ 42619, 10, -4 },
{ 77414, 10, -4 },
{ 63562, 10, -4 },
{ 69236, 10, -4 },
{ 30739, 10, -4 },
{ 60575, 10, -4 },
{ 49837, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 48978, 10, -4 },
{ 66579, 10, -4 },
{ 45888, 10, -4 },
{ 65533, 10, -4 },
{ 331, 10, -2 },
{ 33769, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 58488, 10, -4 },
{ 48978, 10, -4 },
{ 58488, 10, -4 },
{ 431, 10, -2 },
{ 66579, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 64013, 10, -4 },
{ 53362, 10, -4 },
{ 57518, 10, -4 },
{ 40285, 10, -4 },
{ 69296, 10, -4 },
{ 72538, 10, -4 },
{ 50036, 10, -4 },
{ 72243, 10, -4 },
{ 312, 10, -2 },
{ 70549, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 36869, 10, -4 },
{ 36869, 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,
18,
17,
18,
2,
3,
15,
7
}
}
}
}
}
},
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 { 384, 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 5
},
{
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 '00000371C073B8000000000000000000000000000001200000002000
00000000000000000000001E00100800000814E180060100034006002800000134000000010000
000100000800008310020088000E4000070602130000F030020000000000000000000000000000
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,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahyd
rofuran-2-yl]-1,3,5-triazin-2-one;hydrate"
},
{
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,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxola
nyl]-1,3,5-triazin-2-one;hydrate"
},
{
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,5R)-3,4-dihydroxy-5-(hydroxym
ethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrate"
},
{
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,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2
-yl]-1,3,5-triazin-2-one;hydrate"
},
{
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,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxo
lan-2-yl]-1,3,5-triazin-2-one;hydrate"
},
{
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,5R)-3,4-dihydroxy-5-methylol-tetrahydrofura
n-2-yl]-s-triazin-2-one;hydrate"
},
{
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.H2O/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)
3(1-13)17-6;/h2-6,13-15H,1H2,(H2,9,11,16);1H2/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 "FKUSNCYRWQCHQO-ZLSYAQLPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "262.09133418"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H14N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "262.22"
},
{
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(=NC(=O)N1C2C(C(C(O2)CO)O)O)N.O"
},
{
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(=NC(=O)N1[C@H]2C(C([C@H](O2)CO)O)O)N.O"
},
{
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 { 142, 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 "262.09133418"
}
},
count {
heavy-atom 18,
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 2,
tautomers -1
}
}
}