PC-Compounds ::= {
{
id {
id cid 160352
},
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,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 13,
value 1
},
{
aid 15,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
33,
33
},
aid2 {
27,
28,
19,
20,
21,
44,
25,
28,
23,
26,
30,
56,
32,
19,
22,
23,
13,
17,
23,
26,
45,
25,
31,
32,
15,
32,
34,
34,
57,
58,
18,
20,
35,
19,
36,
37,
38,
21,
39,
40,
41,
24,
42,
26,
29,
27,
43,
46,
47,
30,
48,
49,
50,
51,
52,
53,
33,
54,
34,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 10,
top 18,
bottom 20,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 9,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 17,
bottom 21,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 27,
bottom 12,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 4,
bottom 30,
below 48,
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,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 84265, 10, -4 },
{ 38858, 10, -4 },
{ 51591, 10, -4 },
{ 97355, 10, -4 },
{ 48089, 10, -4 },
{ 30768, 10, -4 },
{ 96076, 10, -4 },
{ 106586, 10, -4 },
{ 30768, 10, -4 },
{ 1989, 10, -3 },
{ 39428, 10, -4 },
{ 89265, 10, -4 },
{ 9945, 10, -4 },
{ 97926, 10, -4 },
{ 0, 10, 0 },
{ 89265, 10, -4 },
{ 25768, 10, -4 },
{ 22678, 10, -4 },
{ 30768, 10, -4 },
{ 35768, 10, -4 },
{ 41646, 10, -4 },
{ 22108, 10, -4 },
{ 39428, 10, -4 },
{ 22108, 10, -4 },
{ 89265, 10, -4 },
{ 30768, 10, -4 },
{ 81175, 10, -4 },
{ 94265, 10, -4 },
{ 13448, 10, -4 },
{ 100143, 10, -4 },
{ 80605, 10, -4 },
{ 97926, 10, -4 },
{ 80605, 10, -4 },
{ 89265, 10, -4 },
{ 19645, 10, -4 },
{ 19578, 10, -4 },
{ 17014, 10, -4 },
{ 25244, 10, -4 },
{ 41892, 10, -4 },
{ 36074, 10, -4 },
{ 43355, 10, -4 },
{ 16739, 10, -4 },
{ 9479, 10, -3 },
{ 55236, 10, -4 },
{ 44798, 10, -4 },
{ 78075, 10, -4 },
{ 75511, 10, -4 },
{ 100389, 10, -4 },
{ 16548, 10, -4 },
{ 8078, 10, -4 },
{ 10348, 10, -4 },
{ 105283, 10, -4 },
{ 10445, 10, -3 },
{ 75236, 10, -4 },
{ 75236, 10, -4 },
{ 9972, 10, -3 },
{ 83896, 10, -4 },
{ 94635, 10, -4 }
},
y {
{ 22242, 10, -4 },
{ 29206, 10, -4 },
{ 12651, 10, -4 },
{ 31752, 10, -4 },
{ 45084, 10, -4 },
{ 75084, 10, -4 },
{ 5016, 10, -4 },
{ 4763, 10, -3 },
{ 45084, 10, -4 },
{ 11606, 10, -4 },
{ 60084, 10, -4 },
{ 4763, 10, -3 },
{ 12651, 10, -4 },
{ 6263, 10, -3 },
{ 13696, 10, -4 },
{ 7763, 10, -3 },
{ 19696, 10, -4 },
{ 29206, 10, -4 },
{ 35084, 10, -4 },
{ 19696, 10, -4 },
{ 11606, 10, -4 },
{ 50084, 10, -4 },
{ 50084, 10, -4 },
{ 60084, 10, -4 },
{ 3763, 10, -3 },
{ 65084, 10, -4 },
{ 31752, 10, -4 },
{ 22242, 10, -4 },
{ 65084, 10, -4 },
{ 14151, 10, -4 },
{ 5263, 10, -3 },
{ 5263, 10, -3 },
{ 6263, 10, -3 },
{ 6763, 10, -3 },
{ 20666, 10, -4 },
{ 34576, 10, -4 },
{ 26685, 10, -4 },
{ 37899, 10, -4 },
{ 20666, 10, -4 },
{ 8888, 10, -4 },
{ 5646, 10, -4 },
{ 46984, 10, -4 },
{ 40445, 10, -4 },
{ 7635, 10, -4 },
{ 63184, 10, -4 },
{ 37122, 10, -4 },
{ 2923, 10, -3 },
{ 23211, 10, -4 },
{ 70454, 10, -4 },
{ 68184, 10, -4 },
{ 59715, 10, -4 },
{ 10684, 10, -4 },
{ 18611, 10, -4 },
{ 4953, 10, -3 },
{ 6573, 10, -3 },
{ 0, 10, 0 },
{ 8073, 10, -3 },
{ 8073, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
11,
12,
12,
14,
14,
17,
19,
20,
22,
24,
25,
28,
31,
33
},
aid2 {
22,
23,
23,
26,
31,
32,
32,
34,
10,
9,
21,
24,
26,
12,
30,
33,
34
}
}
}
}
}
},
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 { 815, 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 10
},
{
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 4
},
{
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 5
},
{
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 '00000371E07BF8004000000000000000000000000001224000002040
00000000000000000000001E04180800000C3CE5C006830003C00608AA02237674008000010002
1008000118005083100200C1000F40000E17222300C0B030020000000000000000000000000000
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 "4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]p
yrimidin-2-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-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 "4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-
2-pyrimidinone;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)-2-oxolanyl]-5-methylpyr
imidine-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 "4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxa
thiolan-5-yl]pyrimidin-2-one;1-[(2R,4S,5S)-4-azido-5-(hyd
roxymethyl)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 "4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]p
yrimidin-2-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyr
imidine-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 "4-azanyl-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]
pyrimidin-2-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-p
yrimidine-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 "4-amino-1-[(2R,5S)-2-methylol-1,3-oxathiolan-5-yl]pyrimidi
n-2-one;1-[(2R,4S,5S)-4-azido-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimi
dine-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.C8H11N3O3S/c1-5-3-15(10(18)12-9(5)17)8
-2-6(13-14-11)7(4-16)19-8;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h3,6-8,16H,2
,4H2,1H3,(H,12,17,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,8+;6-,7+/m00/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LHCOVOKZWQYODM-CPEOKENHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "496.14886631"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H24N8O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "496.5"
},
{
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-].C1C(OC(S1)CO)N2
C=CC(=NC2=O)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-].C1
[C@H](O[C@H](S1)CO)N2C=CC(=NC2=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 "2021.10.14"
},
value fval { 207, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "496.14886631"
}
},
count {
heavy-atom 34,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}