PC-Compounds ::= {
{
id {
id cid 35370
},
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,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 8,
value 1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
19,
19,
19
},
aid2 {
11,
13,
14,
29,
16,
18,
11,
15,
16,
8,
10,
16,
18,
28,
9,
12,
13,
20,
12,
21,
22,
23,
14,
24,
25,
26,
17,
27,
18,
19,
30,
31,
32
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 12,
bottom 13,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 5,
bottom 12,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 14,
below 24,
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 {
{ 58858, 10, -4 },
{ 71591, 10, -4 },
{ 68089, 10, -4 },
{ 50768, 10, -4 },
{ 50768, 10, -4 },
{ 3989, 10, -3 },
{ 59428, 10, -4 },
{ 29945, 10, -4 },
{ 2, 10, 0 },
{ 45768, 10, -4 },
{ 50768, 10, -4 },
{ 42678, 10, -4 },
{ 55768, 10, -4 },
{ 61646, 10, -4 },
{ 42108, 10, -4 },
{ 59428, 10, -4 },
{ 42108, 10, -4 },
{ 50768, 10, -4 },
{ 33448, 10, -4 },
{ 39645, 10, -4 },
{ 45244, 10, -4 },
{ 39578, 10, -4 },
{ 37014, 10, -4 },
{ 61892, 10, -4 },
{ 56074, 10, -4 },
{ 63355, 10, -4 },
{ 36739, 10, -4 },
{ 64798, 10, -4 },
{ 75236, 10, -4 },
{ 36548, 10, -4 },
{ 28078, 10, -4 },
{ 30348, 10, -4 }
},
y {
{ -12153, 10, -4 },
{ -28709, 10, -4 },
{ 3725, 10, -4 },
{ 33725, 10, -4 },
{ 3725, 10, -4 },
{ -29754, 10, -4 },
{ 18725, 10, -4 },
{ -28709, 10, -4 },
{ -27663, 10, -4 },
{ -21664, 10, -4 },
{ -6275, 10, -4 },
{ -12153, 10, -4 },
{ -21664, 10, -4 },
{ -29754, 10, -4 },
{ 8725, 10, -4 },
{ 8725, 10, -4 },
{ 18725, 10, -4 },
{ 23725, 10, -4 },
{ 23725, 10, -4 },
{ -20694, 10, -4 },
{ -3461, 10, -4 },
{ -6784, 10, -4 },
{ -14675, 10, -4 },
{ -20694, 10, -4 },
{ -32472, 10, -4 },
{ -35714, 10, -4 },
{ 5625, 10, -4 },
{ 21825, 10, -4 },
{ -33725, 10, -4 },
{ 29094, 10, -4 },
{ 26825, 10, -4 },
{ 18355, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
10,
11,
13,
15,
17
},
aid2 {
15,
16,
16,
18,
6,
5,
14,
17,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 484, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 "2021.10.14"
},
value binary '00000371C073B8000000000000000000000000000001200000002000
00000000000000000000001E00180800000C3CE18006030003C006008A02015650008000000000
0000000108004083100200C1000F40000E07220300C0B030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-y
l]-5-methyl-pyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)-2-oxolanyl]-5-meth
ylpyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,4S,5S)-4-azido-5-(hydroxymethy
l)oxolan-2-yl]-5-methylpyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-meth
ylpyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-meth
yl-pyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,4S,5S)-4-azido-5-methylol-tetrahydrofuran-2-yl]-5-m
ethyl-pyrimidine-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-
11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HBOMLICNUCNMMY-XLPZGREQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.09675391"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H13N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 932, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.09675391"
}
},
count {
heavy-atom 19,
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
}
}
}