PC-Compounds ::= {
{
id {
id cid 59273337
},
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
},
element {
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
}
},
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,
12,
13,
14,
14,
16
},
aid2 {
12,
13,
10,
24,
11,
25,
14,
27,
15,
13,
15,
16,
15,
17,
16,
17,
17,
28,
29,
11,
13,
18,
12,
19,
14,
21,
20,
22,
23,
26
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 13,
bottom 11,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 12,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 14,
bottom 11,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 6,
below 20,
parity counterclockwise,
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
},
conformers {
{
x {
{ 36377, 10, -4 },
{ 62068, 10, -4 },
{ 55345, 10, -4 },
{ 23644, 10, -4 },
{ 27147, 10, -4 },
{ 44467, 10, -4 },
{ 35807, 10, -4 },
{ 53128, 10, -4 },
{ 44467, 10, -4 },
{ 52558, 10, -4 },
{ 49467, 10, -4 },
{ 39467, 10, -4 },
{ 44467, 10, -4 },
{ 3359, 10, -3 },
{ 35807, 10, -4 },
{ 53128, 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 },
{ 58497, 10, -4 },
{ 2, 10, 0 },
{ 49837, 10, -4 },
{ 39098, 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 },
{ 22367, 10, -4 },
{ 6979, 10, -4 },
{ 30457, 10, -4 },
{ -8021, 10, -4 },
{ -8021, 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 },
{ -4921, 10, -4 },
{ 34428, 10, -4 },
{ -36121, 10, -4 },
{ -36121, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wedge-up,
wedge-up
},
aid1 {
6,
6,
7,
7,
8,
8,
10,
11,
12,
13
},
aid2 {
15,
16,
15,
17,
16,
17,
2,
3,
14,
6
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 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
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-[(2S,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetra
hydrofuran-2-yl]-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-[(2S,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-ox
olanyl]-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-[(2S,3R,5S)-3,4-dihydroxy-5
-(hydroxymethyl)oxolan-2-yl]-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-[(2S,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxola
n-2-yl]-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-[(2S,3R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)
oxolan-2-yl]-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-[(2S,3R,5S)-3,4-dihydroxy-5-methylol-tetrahydrof
uran-2-yl]-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/C8H12N4O5/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)/t3-,4?,5+,6-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NMUSYJAQQFHJEW-CEZCPVKQSA-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 "244.08076950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H12N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "244.20"
},
{
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"
},
{
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]2[C@@H](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 "244.08076950"
}
},
count {
heavy-atom 17,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}