PC-Compounds ::= {
{
id {
id cid 44250664
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 9,
value -1
},
{
aid 12,
value -1
},
{
aid 17,
value 1
},
{
aid 18,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
11,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
26,
26
},
aid2 {
6,
8,
9,
10,
8,
11,
12,
13,
21,
22,
19,
34,
20,
35,
23,
25,
40,
22,
24,
25,
25,
27,
27,
38,
39,
41,
42,
43,
44,
45,
46,
47,
48,
20,
21,
28,
22,
29,
23,
30,
31,
32,
33,
26,
36,
27,
37
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 4,
top 20,
bottom 21,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 22,
bottom 19,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 19,
bottom 23,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 14,
bottom 20,
below 31,
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
},
conformers {
{
x {
{ 79648, 10, -4 },
{ 95471, 10, -4 },
{ 61037, 10, -4 },
{ 42069, 10, -4 },
{ 35346, 10, -4 },
{ 7377, 10, -3 },
{ 70268, 10, -4 },
{ 85526, 10, -4 },
{ 87738, 10, -4 },
{ 71558, 10, -4 },
{ 105416, 10, -4 },
{ 96516, 10, -4 },
{ 94426, 10, -4 },
{ 52947, 10, -4 },
{ 61607, 10, -4 },
{ 52947, 10, -4 },
{ 5369, 10, -4 },
{ 699, 10, -2 },
{ 47947, 10, -4 },
{ 44857, 10, -4 },
{ 57947, 10, -4 },
{ 52947, 10, -4 },
{ 63825, 10, -4 },
{ 44287, 10, -4 },
{ 61607, 10, -4 },
{ 44287, 10, -4 },
{ 52947, 10, -4 },
{ 41823, 10, -4 },
{ 43887, 10, -4 },
{ 64071, 10, -4 },
{ 47423, 10, -4 },
{ 58252, 10, -4 },
{ 65534, 10, -4 },
{ 44591, 10, -4 },
{ 30739, 10, -4 },
{ 38917, 10, -4 },
{ 38917, 10, -4 },
{ 47578, 10, -4 },
{ 58316, 10, -4 },
{ 10906, 10, -3 },
{ 10739, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 8469, 10, -4 },
{ 75269, 10, -4 },
{ 6453, 10, -3 },
{ 668, 10, -2 },
{ 73, 10, -1 }
},
y {
{ 1699, 10, -3 },
{ 9945, 10, -4 },
{ 41636, 10, -4 },
{ 24035, 10, -4 },
{ 44726, 10, -4 },
{ 2508, 10, -3 },
{ 57514, 10, -4 },
{ 89, 10, -2 },
{ 22868, 10, -4 },
{ 11112, 10, -4 },
{ 1099, 10, -3 },
{ 0, 10, 0 },
{ 1989, 10, -3 },
{ 57514, 10, -4 },
{ 72514, 10, -4 },
{ 87514, 10, -4 },
{ 60676, 10, -4 },
{ 115983, 10, -4 },
{ 32125, 10, -4 },
{ 41636, 10, -4 },
{ 32125, 10, -4 },
{ 47514, 10, -4 },
{ 24035, 10, -4 },
{ 62514, 10, -4 },
{ 62514, 10, -4 },
{ 72514, 10, -4 },
{ 77514, 10, -4 },
{ 33095, 10, -4 },
{ 47759, 10, -4 },
{ 33095, 10, -4 },
{ 50328, 10, -4 },
{ 21317, 10, -4 },
{ 18075, 10, -4 },
{ 18371, 10, -4 },
{ 40577, 10, -4 },
{ 59414, 10, -4 },
{ 75614, 10, -4 },
{ 90614, 10, -4 },
{ 90614, 10, -4 },
{ 5975, 10, -4 },
{ 63776, 10, -4 },
{ 57576, 10, -4 },
{ 66046, 10, -4 },
{ 55307, 10, -4 },
{ 119083, 10, -4 },
{ 112883, 10, -4 },
{ 121352, 10, -4 },
{ 110614, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
15,
19,
20,
21,
22,
24,
26
},
aid2 {
24,
25,
25,
27,
4,
5,
23,
14,
26,
27
}
}
}
}
}
},
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 { 68, 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 11
},
{
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 6
},
{
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 '00000371E073BC030000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020000000000000000000000000000
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 "diammonium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl
)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] hydrogen
phosphate"
},
{
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 "diammonium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)
-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] hydrogen phosphate"
},
{
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 "diazanium;[[(2R,3S,4R,5R)-5-(4
-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]
hydrogen phosphate"
},
{
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 "diazanium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-
3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate"
},
{
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 "diazanium;[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyri
midin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]
hydrogen phosphate"
},
{
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 "diammonium;[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-y
l)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] hydrogen
phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H15N3O11P2.2H3N/c10-5-1-2-12(9(15)11-5)8-7(14)6
(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,1
0,11,15)(H2,16,17,18);2*1H3/t4-,6-,7-,8-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FFYXPLYVJUOWRD-WFIJOQBCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.07128050"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H21N5O11P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.24"
},
{
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)COP(=O)([O-])OP(=O)(O)[O-])O)O
.[NH4+].[NH4+]"
},
{
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)COP(=O)([O-]
)OP(=O)(O)[O-])O)O.[NH4+].[NH4+]"
},
{
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 { 229, 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 "437.07128050"
}
},
count {
heavy-atom 27,
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 3,
tautomers -1
}
}
}