PC-Compounds ::= {
{
id {
id cid 68655209
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
20,
20
},
aid2 {
5,
7,
8,
9,
16,
17,
14,
28,
15,
29,
18,
19,
31,
32,
11,
17,
19,
20,
19,
21,
21,
33,
34,
15,
16,
22,
17,
23,
18,
24,
25,
26,
27,
21,
30
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 15,
bottom 16,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 17,
bottom 14,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 14,
bottom 18,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 10,
bottom 15,
below 25,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 24888, 10, -4 },
{ 74787, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 33548, 10, -4 },
{ 50868, 10, -4 },
{ 42208, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 56238, 10, -4 },
{ 80953, 10, -4 },
{ 76351, 10, -4 },
{ 47578, 10, -4 },
{ 36839, 10, -4 }
},
y {
{ -32767, 10, -4 },
{ -8121, 10, -4 },
{ -25722, 10, -4 },
{ -5031, 10, -4 },
{ -24676, 10, -4 },
{ 7757, 10, -4 },
{ -40857, 10, -4 },
{ -26889, 10, -4 },
{ -38644, 10, -4 },
{ 7757, 10, -4 },
{ 12757, 10, -4 },
{ 22757, 10, -4 },
{ 37757, 10, -4 },
{ -17632, 10, -4 },
{ -8121, 10, -4 },
{ -17632, 10, -4 },
{ -2243, 10, -4 },
{ -25722, 10, -4 },
{ 12757, 10, -4 },
{ 22757, 10, -4 },
{ 27757, 10, -4 },
{ -16662, 10, -4 },
{ -12505, 10, -4 },
{ -16662, 10, -4 },
{ 572, 10, -4 },
{ -2844, 10, -3 },
{ -31682, 10, -4 },
{ -31386, 10, -4 },
{ -9179, 10, -4 },
{ 25857, 10, -4 },
{ -40209, 10, -4 },
{ -20723, 10, -4 },
{ 40857, 10, -4 },
{ 40857, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic
},
aid1 {
10,
10,
11,
12,
12,
14,
15,
16,
17,
20
},
aid2 {
11,
19,
20,
19,
21,
3,
4,
18,
10,
21
}
}
}
}
}
},
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 { 532, 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 9
},
{
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 5
},
{
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 '00000371C073BC020000000000000000000000000001200000002000
00000000000000000000001E00180820000814E180060100024007102840122134801000010000
001600001800008310020080000E4000071E02130000F030020000000000000000000000000000
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 "[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-di
hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen 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 "[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-di
hydroxy-2-oxolanyl]methyl dihydrogen 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 "[(2R,3S,4R,5R)-5-(5-amino-3-ox
o-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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 "[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-di
hydroxyoxolan-2-yl]methyl dihydrogen 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 "[(2R,3S,4R,5R)-5-(5-azanyl-3-oxidanylidene-1,2,4-triazin-2
-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen 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 "[(2R,3S,4R,5R)-5-(5-amino-3-keto-1,2,4-triazin-2-yl)-3,4-d
ihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen 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/C8H13N4O8P/c9-4-1-10-12(8(15)11-4)7-6(14)5(13)3(2
0-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H2,9,11,15)(H2,16,17,18)/t3-,5-,6-,7
-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XGRBKAMQTPFVLH-SHUUEZRQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "324.04710038"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H13N4O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "324.18"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)
O)O"
},
{
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 { 188, 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 "324.04710038"
}
},
count {
heavy-atom 21,
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 1,
tautomers -1
}
}
}