PC-Compounds ::= {
{
id {
id cid 67359791
},
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,
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,
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
},
charge {
{
aid 7,
value -1
},
{
aid 16,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
31,
32,
33
},
aid2 {
19,
20,
17,
40,
18,
41,
21,
55,
27,
28,
22,
16,
16,
20,
22,
23,
24,
25,
26,
29,
31,
32,
23,
30,
22,
30,
30,
58,
59,
32,
33,
31,
18,
19,
34,
20,
35,
21,
36,
37,
38,
39,
48,
27,
42,
43,
28,
44,
45,
29,
46,
47,
49,
50,
51,
52,
53,
54,
33,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 18,
bottom 19,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 20,
bottom 17,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 21,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 9,
bottom 18,
below 37,
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 {
{ 84836, 10, -4 },
{ 103804, 10, -4 },
{ 110527, 10, -4 },
{ 72103, 10, -4 },
{ 33692, 10, -4 },
{ 75605, 10, -4 },
{ 0, 10, 0 },
{ 5352, 10, -4 },
{ 92926, 10, -4 },
{ 33692, 10, -4 },
{ 25032, 10, -4 },
{ 101586, 10, -4 },
{ 84266, 10, -4 },
{ 92926, 10, -4 },
{ 30032, 10, -4 },
{ 7431, 10, -4 },
{ 97926, 10, -4 },
{ 101016, 10, -4 },
{ 87926, 10, -4 },
{ 92926, 10, -4 },
{ 82048, 10, -4 },
{ 84266, 10, -4 },
{ 101586, 10, -4 },
{ 42353, 10, -4 },
{ 25032, 10, -4 },
{ 33692, 10, -4 },
{ 42353, 10, -4 },
{ 25032, 10, -4 },
{ 25032, 10, -4 },
{ 92926, 10, -4 },
{ 16942, 10, -4 },
{ 33122, 10, -4 },
{ 20032, 10, -4 },
{ 95111, 10, -4 },
{ 1054, 10, -2 },
{ 81802, 10, -4 },
{ 87402, 10, -4 },
{ 8762, 10, -3 },
{ 80339, 10, -4 },
{ 101282, 10, -4 },
{ 115134, 10, -4 },
{ 44473, 10, -4 },
{ 48459, 10, -4 },
{ 18926, 10, -4 },
{ 22912, 10, -4 },
{ 35813, 10, -4 },
{ 39798, 10, -4 },
{ 106955, 10, -4 },
{ 48459, 10, -4 },
{ 44473, 10, -4 },
{ 22912, 10, -4 },
{ 18926, 10, -4 },
{ 22912, 10, -4 },
{ 18926, 10, -4 },
{ 68458, 10, -4 },
{ 39019, 10, -4 },
{ 16388, 10, -4 },
{ 98295, 10, -4 },
{ 87556, 10, -4 }
},
y {
{ 48978, 10, -4 },
{ 66579, 10, -4 },
{ 45888, 10, -4 },
{ 65533, 10, -4 },
{ 68558, 10, -4 },
{ 331, 10, -2 },
{ 14079, 10, -4 },
{ 30552, 10, -4 },
{ 331, 10, -2 },
{ 48558, 10, -4 },
{ 23558, 10, -4 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 817, 10, -3 },
{ 20771, 10, -4 },
{ 58488, 10, -4 },
{ 48978, 10, -4 },
{ 58488, 10, -4 },
{ 431, 10, -2 },
{ 66579, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 53558, 10, -4 },
{ 53558, 10, -4 },
{ 38558, 10, -4 },
{ 63558, 10, -4 },
{ 63558, 10, -4 },
{ 33558, 10, -4 },
{ 131, 10, -2 },
{ 1768, 10, -3 },
{ 1768, 10, -3 },
{ 817, 10, -3 },
{ 64013, 10, -4 },
{ 53362, 10, -4 },
{ 57518, 10, -4 },
{ 40285, 10, -4 },
{ 69296, 10, -4 },
{ 72538, 10, -4 },
{ 72243, 10, -4 },
{ 50036, 10, -4 },
{ 47732, 10, -4 },
{ 54635, 10, -4 },
{ 54635, 10, -4 },
{ 47732, 10, -4 },
{ 32732, 10, -4 },
{ 39635, 10, -4 },
{ 312, 10, -2 },
{ 62482, 10, -4 },
{ 69384, 10, -4 },
{ 69384, 10, -4 },
{ 62482, 10, -4 },
{ 39384, 10, -4 },
{ 32482, 10, -4 },
{ 70549, 10, -4 },
{ 19596, 10, -4 },
{ 3154, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic
},
aid1 {
9,
9,
11,
11,
12,
12,
13,
13,
15,
15,
17,
18,
19,
20,
31
},
aid2 {
22,
23,
31,
32,
23,
30,
22,
30,
32,
33,
2,
3,
21,
9,
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 { 624, 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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BFC000000000000000000000000000001624000002C40
00000000000000018000001E00140800000814E182062DB0175C5600A9001227770000802D1112
A02140001830028358020088001F40000F0682930020F030020000000000000000000000000000
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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)te
trahydrofuran-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morph
oline"
},
{
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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2
-oxolanyl]-1,3,5-triazin-2-one;4-[2-(5-nitro-1-imidazolyl)ethyl]morpholine"
},
{
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,3R,4S,5R)-3,4-d
ihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidaz
ol-1-yl)ethyl]morpholine"
},
{
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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox
olan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine"
},
{
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,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidan
yl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine"
},
{
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,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahyd
rofuran-2-yl]-s-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H14N4O3.C8H12N4O5/c14-13(15)9-7-10-8-12(9)2-1-1
1-3-5-16-6-4-11;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h7-8H,1-6H2;2-6,
13-15H,1H2,(H2,9,11,16)/t;3-,4-,5-,6-/m.1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SWHQWMPFUGQOOA-WKWWPMDXSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.18735982"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H26N8O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COCCN1CCN2C=NC=C2[N+](=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 "C1COCCN1CCN2C=NC=C2[N+](=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 { 217, 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 "470.18735982"
}
},
count {
heavy-atom 33,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}