PC-Compounds ::= {
{
id {
id cid 69920167
},
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
},
element {
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,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
15,
16
},
aid2 {
9,
12,
10,
25,
13,
27,
14,
12,
14,
15,
9,
23,
24,
14,
16,
15,
16,
10,
13,
11,
17,
12,
18,
19,
20,
21,
22,
26,
28
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 6,
bottom 10,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 11,
bottom 9,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 5,
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
},
conformers {
{
x {
{ 39748, 10, -4 },
{ 58716, 10, -4 },
{ 25896, 10, -4 },
{ 30518, 10, -4 },
{ 47839, 10, -4 },
{ 42839, 10, -4 },
{ 39178, 10, -4 },
{ 56499, 10, -4 },
{ 42839, 10, -4 },
{ 52839, 10, -4 },
{ 55929, 10, -4 },
{ 47839, 10, -4 },
{ 33328, 10, -4 },
{ 39178, 10, -4 },
{ 56499, 10, -4 },
{ 47839, 10, -4 },
{ 50024, 10, -4 },
{ 59029, 10, -4 },
{ 61593, 10, -4 },
{ 42314, 10, -4 },
{ 36239, 10, -4 },
{ 28442, 10, -4 },
{ 37469, 10, -4 },
{ 48208, 10, -4 },
{ 64882, 10, -4 },
{ 61868, 10, -4 },
{ 2, 10, 0 },
{ 47839, 10, -4 }
},
y {
{ 6634, 10, -4 },
{ 24234, 10, -4 },
{ 12543, 10, -4 },
{ -9244, 10, -4 },
{ -9244, 10, -4 },
{ 26144, 10, -4 },
{ -24244, 10, -4 },
{ -24244, 10, -4 },
{ 16144, 10, -4 },
{ 16144, 10, -4 },
{ 6634, 10, -4 },
{ 756, 10, -4 },
{ 19234, 10, -4 },
{ -14244, 10, -4 },
{ -14244, 10, -4 },
{ -29244, 10, -4 },
{ 21668, 10, -4 },
{ 1264, 10, -4 },
{ 9155, 10, -4 },
{ -2059, 10, -4 },
{ 24709, 10, -4 },
{ 23051, 10, -4 },
{ 29244, 10, -4 },
{ 29244, 10, -4 },
{ 23586, 10, -4 },
{ -11144, 10, -4 },
{ 14459, 10, -4 },
{ -35444, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
10,
12
},
aid2 {
14,
15,
14,
16,
15,
16,
6,
2,
5
}
}
}
}
}
},
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 { 358, 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 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 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
00000000000000000000001E0010080000081CE180060100034006002800000134000000010000
000100000800018310020088000E4000071602030000B030020000000000000000000000000000
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 "1-[(2S,4S,5R)-5-amino-4-hydroxy-5-(hydroxymethyl)tetrahydr
ofuran-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 "1-[(2S,4S,5R)-5-amino-4-hydroxy-5-(hydroxymethyl)-2-oxolan
yl]-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 "1-[(2S,4S,5R)-5-amino-4-hydroxy-5-(hy
droxymethyl)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 "1-[(2S,4S,5R)-5-amino-4-hydroxy-5-(hydroxymethyl)oxolan-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 "1-[(2S,4S,5R)-5-azanyl-5-(hydroxymethyl)-4-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 "1-[(2S,4S,5R)-5-amino-4-hydroxy-5-methylol-tetrahydrofuran
-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/C8H12N4O4/c9-8(2-13)5(14)1-6(16-8)12-4-10-3-11-7(
12)15/h3-6,13-14H,1-2,9H2/t5-,6-,8+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RTXBYMWNOKGOSM-VMHSAVOQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "228.08585488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H12N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "228.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=NC=NC2=O)(CO)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[C@@H]([C@](O[C@@H]1N2C=NC=NC2=O)(CO)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 { 121, 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 "228.08585488"
}
},
count {
heavy-atom 16,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}