PC-Compounds ::= {
{
id {
id cid 68656614
},
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,
59
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
31,
32,
32
},
aid2 {
22,
23,
24,
25,
18,
47,
19,
48,
20,
49,
21,
50,
26,
53,
27,
54,
29,
30,
23,
28,
29,
25,
30,
31,
29,
33,
31,
34,
30,
34,
33,
56,
57,
34,
58,
59,
19,
22,
35,
23,
36,
21,
24,
37,
25,
38,
26,
39,
40,
27,
41,
42,
43,
44,
45,
46,
32,
51,
52,
33,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 3,
top 19,
bottom 22,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 18,
bottom 23,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 21,
bottom 24,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 25,
bottom 20,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 18,
bottom 26,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 11,
bottom 19,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 20,
bottom 27,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 12,
bottom 21,
below 42,
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,
59
},
conformers {
{
x {
{ 30298, 10, -4 },
{ 83053, 10, -4 },
{ 1133, 10, -3 },
{ 4608, 10, -4 },
{ 102021, 10, -4 },
{ 108744, 10, -4 },
{ 43031, 10, -4 },
{ 7032, 10, -3 },
{ 39529, 10, -4 },
{ 73822, 10, -4 },
{ 22208, 10, -4 },
{ 91143, 10, -4 },
{ 30868, 10, -4 },
{ 99803, 10, -4 },
{ 82483, 10, -4 },
{ 22208, 10, -4 },
{ 91143, 10, -4 },
{ 17208, 10, -4 },
{ 14118, 10, -4 },
{ 96143, 10, -4 },
{ 99233, 10, -4 },
{ 27208, 10, -4 },
{ 22208, 10, -4 },
{ 86143, 10, -4 },
{ 91143, 10, -4 },
{ 33086, 10, -4 },
{ 80265, 10, -4 },
{ 13548, 10, -4 },
{ 30868, 10, -4 },
{ 82483, 10, -4 },
{ 99803, 10, -4 },
{ 13548, 10, -4 },
{ 22208, 10, -4 },
{ 91143, 10, -4 },
{ 20023, 10, -4 },
{ 9734, 10, -4 },
{ 93328, 10, -4 },
{ 103617, 10, -4 },
{ 33332, 10, -4 },
{ 27732, 10, -4 },
{ 80019, 10, -4 },
{ 85619, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 85838, 10, -4 },
{ 78556, 10, -4 },
{ 13852, 10, -4 },
{ 0, 10, 0 },
{ 99499, 10, -4 },
{ 113351, 10, -4 },
{ 8179, 10, -4 },
{ 105173, 10, -4 },
{ 46676, 10, -4 },
{ 66676, 10, -4 },
{ 8179, 10, -4 },
{ 16839, 10, -4 },
{ 27578, 10, -4 },
{ 96512, 10, -4 },
{ 85773, 10, -4 }
},
y {
{ 23561, 10, -4 },
{ 48978, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 66579, 10, -4 },
{ 45888, 10, -4 },
{ 7005, 10, -4 },
{ 65533, 10, -4 },
{ 39438, 10, -4 },
{ 331, 10, -2 },
{ 39438, 10, -4 },
{ 331, 10, -2 },
{ 54438, 10, -4 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 69438, 10, -4 },
{ 31, 10, -2 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 58488, 10, -4 },
{ 48978, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 58488, 10, -4 },
{ 431, 10, -2 },
{ 596, 10, -3 },
{ 66579, 10, -4 },
{ 44438, 10, -4 },
{ 44438, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 54438, 10, -4 },
{ 59438, 10, -4 },
{ 131, 10, -2 },
{ 8526, 10, -4 },
{ 19176, 10, -4 },
{ 64013, 10, -4 },
{ 53362, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 57518, 10, -4 },
{ 40285, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 69296, 10, -4 },
{ 72538, 10, -4 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 72243, 10, -4 },
{ 50036, 10, -4 },
{ 41338, 10, -4 },
{ 312, 10, -2 },
{ 1989, 10, -4 },
{ 70549, 10, -4 },
{ 57538, 10, -4 },
{ 72538, 10, -4 },
{ 72538, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
18,
19,
20,
21,
22,
23,
24,
25,
28,
32
},
aid2 {
28,
29,
30,
31,
29,
33,
31,
34,
30,
34,
3,
4,
5,
6,
26,
11,
27,
12,
32,
33
}
}
}
}
}
},
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 { 767, 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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
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 4
},
{
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 '00000371E07BBC000000000000000000000000000001224000002040
00000000000000000000001E00100800000814E18006010003400600A800226774008000010002
000900001800108310020088000E4000071602130000F030020000000000000000000000000000
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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)te
trahydrofuran-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(h
ydroxymethyl)tetrahydrofuran-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 "4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2
-oxolanyl]-2-pyrimidinone;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymet
hyl)-2-oxolanyl]-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 "4-amino-1-[(2R,3S,4S,5R)-3,4-d
ihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3<
I>R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)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 "4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox
olan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymet
hyl)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 "4-azanyl-1-[(2R,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidan
yl)oxolan-2-yl]pyrimidin-2-one;4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4
-bis(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 "4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetrahyd
rofuran-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-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/C9H13N3O5.C8H12N4O5/c10-5-1-2-12(9(16)11-5)8-7(15
)6(14)4(3-13)17-8;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h1-2,4,6-8,13-
15H,3H2,(H2,10,11,16);2-6,13-15H,1H2,(H2,9,11,16)/t4-,6-,7+,8-;3-,4-,5-,6-/m11
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AGHUJAOZVRHFNV-BVTGMWIESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.16629002"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H25N7O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.C1=NC(=NC(=O)N1C2C(C(C(
O2)CO)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O.C1=NC(
=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)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 "2021.05.07"
},
value fval { 27, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.16629002"
}
},
count {
heavy-atom 34,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}