PC-Compounds ::= {
{
id {
id cid 68626493
},
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 {
s,
o,
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,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
19
},
aid2 {
6,
7,
8,
14,
16,
13,
28,
17,
30,
18,
33,
34,
16,
18,
19,
18,
20,
19,
20,
20,
31,
32,
14,
15,
21,
17,
22,
16,
23,
24,
25,
26,
27,
29
},
order {
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 15,
bottom 14,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 17,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 9,
bottom 15,
below 25,
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 {
{ 75541, 10, -4 },
{ 16377, 10, -4 },
{ 35345, 10, -4 },
{ 3644, 10, -4 },
{ 7147, 10, -4 },
{ 84201, 10, -4 },
{ 66881, 10, -4 },
{ 75541, 10, -4 },
{ 24467, 10, -4 },
{ 15807, 10, -4 },
{ 33128, 10, -4 },
{ 24467, 10, -4 },
{ 29467, 10, -4 },
{ 19467, 10, -4 },
{ 32558, 10, -4 },
{ 24467, 10, -4 },
{ 1359, 10, -3 },
{ 15807, 10, -4 },
{ 33128, 10, -4 },
{ 24467, 10, -4 },
{ 26653, 10, -4 },
{ 13344, 10, -4 },
{ 35658, 10, -4 },
{ 38222, 10, -4 },
{ 18943, 10, -4 },
{ 19162, 10, -4 },
{ 1188, 10, -3 },
{ 41511, 10, -4 },
{ 38497, 10, -4 },
{ 0, 10, 0 },
{ 29837, 10, -4 },
{ 19098, 10, -4 },
{ 8957, 10, -3 },
{ 61511, 10, -4 }
},
y {
{ 38769, 10, -4 },
{ 48978, 10, -4 },
{ 66579, 10, -4 },
{ 65533, 10, -4 },
{ 331, 10, -2 },
{ 43769, 10, -4 },
{ 43769, 10, -4 },
{ 28769, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 58488, 10, -4 },
{ 58488, 10, -4 },
{ 48978, 10, -4 },
{ 431, 10, -2 },
{ 66579, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 64013, 10, -4 },
{ 57518, 10, -4 },
{ 43608, 10, -4 },
{ 515, 10, -2 },
{ 40285, 10, -4 },
{ 69296, 10, -4 },
{ 72538, 10, -4 },
{ 6593, 10, -3 },
{ 312, 10, -2 },
{ 70549, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 40669, 10, -4 },
{ 40669, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
9,
9,
10,
10,
11,
11,
13,
14,
16
},
aid2 {
18,
19,
18,
20,
19,
20,
3,
17,
9
}
}
}
}
}
},
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 { 382, 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 8
},
{
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 '00000371C073B8004000000000000000000000000001200000002000
00000000000000000000001E00100800000814E180060100034006802800000134200000010000
000100000800008110020088000E4000070602030000B030020000000000000000000000000000
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,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydr
ofuran-2-yl]-1,3,5-triazin-2-one;sulfurous acid"
},
{
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,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolan
yl]-1,3,5-triazin-2-one;sulfurous acid"
},
{
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,4S,5R)-4-hydroxy-5-(hy
droxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;sulfurous acid"
},
{
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,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-
yl]-1,3,5-triazin-2-one;sulfurous acid"
},
{
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,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan
-2-yl]-1,3,5-triazin-2-one;sulfurous acid"
},
{
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,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran
-2-yl]-s-triazin-2-one;sulfurous acid"
},
{
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.H2O3S/c9-7-10-3-12(8(15)11-7)6-1-4(14)5
(2-13)16-6;1-4(2)3/h3-6,13-14H,1-2H2,(H2,9,11,15);(H2,1,2,3)/t4-,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 "SSMNQKNWRFQBAE-FPKZOZHISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.05831997"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H14N4O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.29"
},
{
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)N)CO)O.OS(=O)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@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O.OS(=O)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 { 198, 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 "310.05831997"
}
},
count {
heavy-atom 20,
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 2,
tautomers -1
}
}
}