PC-Compounds ::= {
{
id {
id cid 69935526
},
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,
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,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
19,
19,
19
},
aid2 {
5,
19,
29,
13,
14,
11,
26,
12,
27,
15,
18,
8,
14,
16,
17,
16,
17,
18,
33,
34,
12,
13,
20,
14,
21,
15,
22,
23,
24,
25,
28,
18,
30,
31,
32
},
order {
single,
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 11,
above 3,
top 12,
bottom 13,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 14,
bottom 11,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 7,
bottom 12,
below 23,
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 },
{ 63031, 10, -4 },
{ 42208, 10, -4 },
{ 50298, 10, -4 },
{ 37208, 10, -4 },
{ 49019, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 53086, 10, -4 },
{ 78854, 10, -4 },
{ 31085, 10, -4 },
{ 33148, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 28222, 10, -4 },
{ 66387, 10, -4 },
{ 79502, 10, -4 },
{ 8502, 10, -3 },
{ 78206, 10, -4 },
{ 52663, 10, -4 },
{ 42853, 10, -4 }
},
y {
{ -36245, 10, -4 },
{ -11599, 10, -4 },
{ -292, 10, -2 },
{ -8509, 10, -4 },
{ -28154, 10, -4 },
{ 26712, 10, -4 },
{ 4279, 10, -4 },
{ 10157, 10, -4 },
{ 19667, 10, -4 },
{ 36893, 10, -4 },
{ -2111, 10, -3 },
{ -11599, 10, -4 },
{ -2111, 10, -3 },
{ -5721, 10, -4 },
{ -292, 10, -2 },
{ 10157, 10, -4 },
{ 19667, 10, -4 },
{ 27757, 10, -4 },
{ -35199, 10, -4 },
{ -2014, 10, -3 },
{ -5475, 10, -4 },
{ -2014, 10, -3 },
{ -2907, 10, -4 },
{ -31918, 10, -4 },
{ -3516, 10, -3 },
{ -34864, 10, -4 },
{ -12658, 10, -4 },
{ 8241, 10, -4 },
{ -41909, 10, -4 },
{ -41366, 10, -4 },
{ -34551, 10, -4 },
{ -29033, 10, -4 },
{ 41909, 10, -4 },
{ 37541, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
7,
7,
8,
9,
9,
11,
12,
13,
14
},
aid2 {
8,
16,
17,
16,
17,
3,
4,
15,
7
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 336, 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 7
},
{
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 3
},
{
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 5
},
{
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 '00000371C073B8020000000000000000000000000001624000000000
00000000000000018000001E08180820100814E183060710064817002A000331340010800B1280
A01540008800008358020088201E40000F0802130000F030020000000000000000000000000000
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylphosphanyloxymethy
l)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylphosphinooxymethyl
)-2-oxolanyl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy
-5-(methylphosphanyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylphosphanyloxymethy
l)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-5-(methylphosphanyloxymethyl)-3,4-bis(oxi
danyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylphosphinooxymethyl
)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C9H15N4O5P/c1-19-17-2-4-5(14)6(15)9(18-4)13-3-11-
8(12-13)7(10)16/h3-6,9,14-15,19H,2H2,1H3,(H2,10,16)/t4-,5-,6-,9-,19?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZTSIUMJFYVVEPH-RNHOOCKZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -2, 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 "290.07800659"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C9H15N4O5P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "290.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CPOCC1C(C(C(O1)N2C=NC(=N2)C(=O)N)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CPOC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC(=N2)C(=O)N)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 { 133, 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 "290.07800659"
}
},
count {
heavy-atom 19,
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
}
}
}