PC-Compounds ::= {
{
id {
id cid 68517483
},
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,
n,
n,
n,
n,
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,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
17,
17,
17
},
aid2 {
12,
13,
10,
25,
11,
26,
14,
27,
16,
12,
15,
16,
15,
18,
16,
18,
18,
31,
32,
11,
12,
19,
13,
20,
21,
14,
22,
23,
24,
17,
28,
29,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 12,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 13,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 6,
bottom 10,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 14,
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 {
{ 36377, 10, -4 },
{ 62068, 10, -4 },
{ 55345, 10, -4 },
{ 23644, 10, -4 },
{ 27147, 10, -4 },
{ 44467, 10, -4 },
{ 53128, 10, -4 },
{ 35807, 10, -4 },
{ 44467, 10, -4 },
{ 52558, 10, -4 },
{ 49467, 10, -4 },
{ 44467, 10, -4 },
{ 39467, 10, -4 },
{ 3359, 10, -3 },
{ 53128, 10, -4 },
{ 35807, 10, -4 },
{ 61788, 10, -4 },
{ 44467, 10, -4 },
{ 56942, 10, -4 },
{ 46653, 10, -4 },
{ 38943, 10, -4 },
{ 33344, 10, -4 },
{ 39162, 10, -4 },
{ 3188, 10, -3 },
{ 66676, 10, -4 },
{ 52823, 10, -4 },
{ 2, 10, 0 },
{ 64888, 10, -4 },
{ 67157, 10, -4 },
{ 58688, 10, -4 },
{ 39098, 10, -4 },
{ 49837, 10, -4 }
},
y {
{ 12857, 10, -4 },
{ 9766, 10, -4 },
{ 30457, 10, -4 },
{ 29412, 10, -4 },
{ -3021, 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 },
{ -3021, 10, -4 },
{ -23021, 10, -4 },
{ 17241, 10, -4 },
{ 27891, 10, -4 },
{ 4164, 10, -4 },
{ 21397, 10, -4 },
{ 33175, 10, -4 },
{ 36417, 10, -4 },
{ 13915, 10, -4 },
{ 36121, 10, -4 },
{ 34428, 10, -4 },
{ -8391, 10, -4 },
{ 79, 10, -4 },
{ 2348, 10, -4 },
{ -36121, 10, -4 },
{ -36121, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-down,
wedge-down
},
aid1 {
6,
6,
7,
7,
8,
8,
10,
11,
12,
13
},
aid2 {
15,
16,
15,
18,
16,
18,
2,
3,
6,
14
}
}
}
}
}
},
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 { 423, 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 5
},
{
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 4
},
{
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
00000000000000000000001E00100800000814E180060300034006002800022034000000010000
000100001800008310020088000E4000070602930000F030020000000000000000000000000000
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]-6-methyl-1,3,5-triazin-2-one"
},
{
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]-6-methyl-1,3,5-triazin-2-one"
},
{
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]-6-methyl-1,3,5-triazin-2-one"
},
{
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]-6-methyl-1,3,5-triazin-2-one"
},
{
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]-6-methyl-1,3,5-triazin-2-one"
},
{
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]-6-methyl-s-triazin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H14N4O5/c1-3-11-8(10)12-9(17)13(3)7-6(16)5(15)4
(2-14)18-7/h4-7,14-16H,2H2,1H3,(H2,10,12,17)/t4-,5?,6?,7-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PHHKGVIFQLKTNV-WMXYBCMPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -22, 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 "258.09641956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H14N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "258.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=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 "CC1=NC(=NC(=O)N1[C@H]2C(C([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 { 141, 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 "258.09641956"
}
},
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 1,
tautomers -1
}
}
}