PC-Compounds ::= {
{
id {
id cid 67030948
},
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
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,
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,
9,
10,
10,
11,
11,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
44,
46,
47,
47
},
aid2 {
30,
31,
32,
33,
35,
37,
26,
70,
27,
71,
28,
72,
29,
73,
34,
75,
38,
77,
39,
78,
40,
81,
42,
43,
45,
31,
41,
42,
33,
43,
44,
37,
45,
46,
42,
48,
44,
49,
43,
49,
46,
50,
45,
50,
48,
82,
83,
49,
84,
85,
50,
86,
87,
27,
30,
51,
31,
52,
29,
32,
53,
33,
54,
38,
55,
56,
39,
57,
58,
35,
36,
59,
40,
60,
37,
61,
62,
63,
64,
65,
66,
67,
68,
69,
47,
74,
76,
79,
48,
80
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 4,
top 27,
bottom 30,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 5,
top 26,
bottom 31,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 6,
top 29,
bottom 32,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 33,
bottom 28,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 1,
top 26,
bottom 38,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 15,
bottom 27,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 28,
bottom 39,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 2,
top 16,
bottom 29,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 8,
top 36,
bottom 35,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 3,
top 34,
bottom 40,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 3,
top 17,
bottom 36,
below 63,
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
{ 96974, 10, -4 },
{ 16377, 10, -4 },
{ 85635, 10, -4 },
{ 78006, 10, -4 },
{ 71283, 10, -4 },
{ 35345, 10, -4 },
{ 42068, 10, -4 },
{ 104603, 10, -4 },
{ 109707, 10, -4 },
{ 3644, 10, -4 },
{ 72902, 10, -4 },
{ 106204, 10, -4 },
{ 7147, 10, -4 },
{ 76405, 10, -4 },
{ 88884, 10, -4 },
{ 24467, 10, -4 },
{ 93725, 10, -4 },
{ 97544, 10, -4 },
{ 33128, 10, -4 },
{ 15807, 10, -4 },
{ 102385, 10, -4 },
{ 85065, 10, -4 },
{ 88884, 10, -4 },
{ 24467, 10, -4 },
{ 93725, 10, -4 },
{ 83884, 10, -4 },
{ 80794, 10, -4 },
{ 29467, 10, -4 },
{ 32558, 10, -4 },
{ 93884, 10, -4 },
{ 88884, 10, -4 },
{ 19467, 10, -4 },
{ 24467, 10, -4 },
{ 98725, 10, -4 },
{ 88725, 10, -4 },
{ 101815, 10, -4 },
{ 93725, 10, -4 },
{ 99762, 10, -4 },
{ 1359, 10, -3 },
{ 82847, 10, -4 },
{ 80224, 10, -4 },
{ 97544, 10, -4 },
{ 15807, 10, -4 },
{ 33128, 10, -4 },
{ 85065, 10, -4 },
{ 102385, 10, -4 },
{ 80224, 10, -4 },
{ 88884, 10, -4 },
{ 24467, 10, -4 },
{ 93725, 10, -4 },
{ 86699, 10, -4 },
{ 7641, 10, -3 },
{ 26653, 10, -4 },
{ 36942, 10, -4 },
{ 100007, 10, -4 },
{ 94408, 10, -4 },
{ 13344, 10, -4 },
{ 18943, 10, -4 },
{ 9591, 10, -3 },
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{ 104915, 10, -4 },
{ 107479, 10, -4 },
{ 99249, 10, -4 },
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{ 101471, 10, -4 },
{ 19162, 10, -4 },
{ 1188, 10, -3 },
{ 8842, 10, -3 },
{ 81138, 10, -4 },
{ 80528, 10, -4 },
{ 66676, 10, -4 },
{ 32823, 10, -4 },
{ 46676, 10, -4 },
{ 74854, 10, -4 },
{ 110769, 10, -4 },
{ 38497, 10, -4 },
{ 113351, 10, -4 },
{ 0, 10, 0 },
{ 107755, 10, -4 },
{ 74854, 10, -4 },
{ 69258, 10, -4 },
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{ 94253, 10, -4 },
{ 29837, 10, -4 },
{ 19098, 10, -4 },
{ 99094, 10, -4 },
{ 88356, 10, -4 }
},
y {
{ 23561, 10, -4 },
{ 95247, 10, -4 },
{ 141516, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 112848, 10, -4 },
{ 92157, 10, -4 },
{ 159117, 10, -4 },
{ 7005, 10, -4 },
{ 111803, 10, -4 },
{ 158072, 10, -4 },
{ 39438, 10, -4 },
{ 79369, 10, -4 },
{ 125638, 10, -4 },
{ 39438, 10, -4 },
{ 79369, 10, -4 },
{ 125638, 10, -4 },
{ 54438, 10, -4 },
{ 64369, 10, -4 },
{ 64369, 10, -4 },
{ 110638, 10, -4 },
{ 110638, 10, -4 },
{ 69438, 10, -4 },
{ 49369, 10, -4 },
{ 95638, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 104758, 10, -4 },
{ 95247, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 104758, 10, -4 },
{ 89369, 10, -4 },
{ 151027, 10, -4 },
{ 151027, 10, -4 },
{ 141516, 10, -4 },
{ 135638, 10, -4 },
{ 596, 10, -3 },
{ 112848, 10, -4 },
{ 159117, 10, -4 },
{ 44438, 10, -4 },
{ 44438, 10, -4 },
{ 74369, 10, -4 },
{ 74369, 10, -4 },
{ 120638, 10, -4 },
{ 120638, 10, -4 },
{ 54438, 10, -4 },
{ 59438, 10, -4 },
{ 59369, 10, -4 },
{ 105638, 10, -4 },
{ 8526, 10, -4 },
{ 19176, 10, -4 },
{ 110282, 10, -4 },
{ 99631, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 103788, 10, -4 },
{ 86554, 10, -4 },
{ 156551, 10, -4 },
{ 150057, 10, -4 },
{ 136147, 10, -4 },
{ 144038, 10, -4 },
{ 132824, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 115566, 10, -4 },
{ 118808, 10, -4 },
{ 161835, 10, -4 },
{ 165077, 10, -4 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 118512, 10, -4 },
{ 96306, 10, -4 },
{ 41338, 10, -4 },
{ 158469, 10, -4 },
{ 77469, 10, -4 },
{ 1989, 10, -4 },
{ 116818, 10, -4 },
{ 123738, 10, -4 },
{ 57538, 10, -4 },
{ 163088, 10, -4 },
{ 72538, 10, -4 },
{ 72538, 10, -4 },
{ 46269, 10, -4 },
{ 46269, 10, -4 },
{ 92538, 10, -4 },
{ 92538, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
37,
41,
47
},
aid2 {
41,
42,
43,
44,
45,
46,
42,
48,
44,
49,
43,
49,
46,
50,
45,
50,
4,
5,
6,
7,
38,
15,
39,
16,
8,
40,
17,
47,
48
}
}
}
}
}
},
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 { 112, 10, 1 }
},
{
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 14
},
{
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 11
},
{
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 6
},
{
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 '00000371F07BFC000000000000000000000000000001224480002040
80000000000000000000001E00100800000814E18006010003400600A800226774008000010002
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;4-amino-1-[(2R,4S,5R)-4
-hydroxy-5-(hydroxymethyl)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;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydrox
ymethyl)-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;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy
methyl)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;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydrox
ymethyl)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;4-azanyl-1-[(2R,4S,5R)-5-(hydro
xymethyl)-4-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;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methy
lol-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.C8H12N4O4/c10-5-1-2-12(9(16)1
1-5)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;9-7-
10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);2-6
,13-15H,1H2,(H2,9,11,16);3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,6-,7+,8-;3-,4-,5-,6
-;4-,5+,6+/m110/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VYYGYYGEXMFIOA-HRUAWTCQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "715.25214490"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H37N11O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "715.6"
},
{
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.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[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O.C1=CN(C(=O)N=C1
N)[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 { 39, 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 "715.25214490"
}
},
count {
heavy-atom 50,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}