PC-Compounds ::= {
{
id {
id cid 69935554
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21
},
aid2 {
5,
6,
7,
8,
16,
17,
14,
20,
15,
29,
18,
34,
35,
22,
11,
17,
19,
21,
19,
21,
22,
36,
37,
15,
17,
23,
16,
24,
18,
25,
26,
27,
28,
30,
31,
32,
33,
22
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 17,
bottom 15,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 15,
bottom 18,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 10,
bottom 14,
below 26,
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
},
conformers {
{
x {
{ 71733, 10, -4 },
{ 53122, 10, -4 },
{ 27431, 10, -4 },
{ 34154, 10, -4 },
{ 65855, 10, -4 },
{ 77611, 10, -4 },
{ 79823, 10, -4 },
{ 63643, 10, -4 },
{ 65855, 10, -4 },
{ 45032, 10, -4 },
{ 53122, 10, -4 },
{ 40032, 10, -4 },
{ 51843, 10, -4 },
{ 36942, 10, -4 },
{ 40032, 10, -4 },
{ 50032, 10, -4 },
{ 45032, 10, -4 },
{ 5591, 10, -3 },
{ 36942, 10, -4 },
{ 2, 10, 0 },
{ 50032, 10, -4 },
{ 5591, 10, -3 },
{ 35972, 10, -4 },
{ 33908, 10, -4 },
{ 56156, 10, -4 },
{ 39508, 10, -4 },
{ 50338, 10, -4 },
{ 57619, 10, -4 },
{ 36676, 10, -4 },
{ 31046, 10, -4 },
{ 15851, 10, -4 },
{ 15392, 10, -4 },
{ 24149, 10, -4 },
{ 83777, 10, -4 },
{ 79175, 10, -4 },
{ 55487, 10, -4 },
{ 45677, 10, -4 }
},
y {
{ -35032, 10, -4 },
{ -10386, 10, -4 },
{ -7296, 10, -4 },
{ -27987, 10, -4 },
{ -26942, 10, -4 },
{ -43122, 10, -4 },
{ -29154, 10, -4 },
{ -4091, 10, -3 },
{ 27925, 10, -4 },
{ 5492, 10, -4 },
{ 1137, 10, -3 },
{ 2088, 10, -3 },
{ 38106, 10, -4 },
{ -10386, 10, -4 },
{ -19897, 10, -4 },
{ -19897, 10, -4 },
{ -4508, 10, -4 },
{ -27987, 10, -4 },
{ 1137, 10, -3 },
{ -13987, 10, -4 },
{ 2088, 10, -3 },
{ 2897, 10, -3 },
{ -4262, 10, -4 },
{ -18927, 10, -4 },
{ -18927, 10, -4 },
{ -1693, 10, -4 },
{ -30705, 10, -4 },
{ -33947, 10, -4 },
{ -33651, 10, -4 },
{ 9454, 10, -4 },
{ -938, 10, -3 },
{ -18136, 10, -4 },
{ -18595, 10, -4 },
{ -42474, 10, -4 },
{ -22988, 10, -4 },
{ 43122, 10, -4 },
{ 38754, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
10,
10,
11,
12,
12,
14,
15,
16,
17
},
aid2 {
11,
19,
21,
19,
21,
3,
4,
18,
10
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 461, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C073BC020000000000000000000000000001624000000000
00000000000000018000001E00180820000814E183060710064817102A400331348010800B1280
A01540008800008358020088201F40000F0802130000F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydrox
y-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydrox
y-4-methoxy-2-oxolanyl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-5-(3-carbamoyl-
1,2,4-triazol-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydrox
y-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-5-(3-aminocarbonyl-1,2,4-triazol-1-yl)-4-me
thoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydrox
y-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C9H15N4O8P/c1-19-6-5(14)4(2-20-22(16,17)18)21-9(6
)13-3-11-8(12-13)7(10)15/h3-6,9,14H,2H2,1H3,(H2,10,15)(H2,16,17,18)/t4-,5-,6-,
9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "POKDXVPNKNMPQU-MWKIOEHESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.06275045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C9H15N4O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1C(C(OC1N2C=NC(=N2)C(=O)N)COP(=O)(O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC(=N2)C(=O)N)COP(=O)(O)O
)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 179, 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 "338.06275045"
}
},
count {
heavy-atom 22,
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
}
}
}