PC-Compounds ::= {
{
id {
id cid 68384859
},
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
},
element {
br,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
17
},
aid2 {
31,
13,
14,
12,
25,
11,
26,
15,
28,
16,
14,
16,
17,
16,
18,
17,
18,
18,
29,
30,
12,
13,
20,
14,
19,
15,
21,
22,
23,
24,
27
},
order {
single,
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 11,
above 4,
top 12,
bottom 13,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 14,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 15,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
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
},
conformers {
{
x {
{ 66676, 10, -4 },
{ 16377, 10, -4 },
{ 42068, 10, -4 },
{ 35345, 10, -4 },
{ 3644, 10, -4 },
{ 7147, 10, -4 },
{ 24467, 10, -4 },
{ 15807, 10, -4 },
{ 33128, 10, -4 },
{ 24467, 10, -4 },
{ 29467, 10, -4 },
{ 32558, 10, -4 },
{ 19467, 10, -4 },
{ 24467, 10, -4 },
{ 1359, 10, -3 },
{ 15807, 10, -4 },
{ 33128, 10, -4 },
{ 24467, 10, -4 },
{ 33527, 10, -4 },
{ 35591, 10, -4 },
{ 13344, 10, -4 },
{ 29992, 10, -4 },
{ 19162, 10, -4 },
{ 1188, 10, -3 },
{ 46676, 10, -4 },
{ 32823, 10, -4 },
{ 38497, 10, -4 },
{ 0, 10, 0 },
{ 29837, 10, -4 },
{ 19098, 10, -4 },
{ 76676, 10, -4 }
},
y {
{ 33769, 10, -4 },
{ 48978, 10, -4 },
{ 45888, 10, -4 },
{ 66579, 10, -4 },
{ 65533, 10, -4 },
{ 331, 10, -2 },
{ 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 },
{ 42854, 10, -4 },
{ 57518, 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 },
{ 33769, 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,
4,
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 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 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 '00000371C073B8000010000000000000000000000001200000002000
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;hydrobromide"
},
{
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;hydrobromide"
},
{
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;hydrobromide"
},
{
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;hydrobromide"
},
{
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;hydrobromide"
},
{
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;hydrobromide"
},
{
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.BrH/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);1H/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 "ZBFWTQVVDWBGGY-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 "324.00693"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H13BrN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "325.12"
},
{
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.Br"
},
{
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.Br"
},
{
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 "324.00693"
}
},
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
}
}
}