PC-Compounds ::= {
{
id {
id cid 70627863
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 6,
value -1
},
{
aid 7,
value -1
},
{
aid 14,
value 1
},
{
aid 15,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22
},
aid2 {
5,
6,
7,
8,
18,
19,
16,
30,
17,
31,
20,
23,
11,
19,
21,
22,
21,
22,
23,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
17,
18,
24,
19,
25,
20,
26,
27,
28,
29,
32,
23
},
order {
single,
single,
single,
double,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 3,
top 17,
bottom 18,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 19,
bottom 16,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 16,
bottom 20,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 10,
bottom 17,
below 27,
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
},
conformers {
{
x {
{ 48909, 10, -4 },
{ 30298, 10, -4 },
{ 1133, 10, -3 },
{ 4608, 10, -4 },
{ 43031, 10, -4 },
{ 54787, 10, -4 },
{ 56999, 10, -4 },
{ 40819, 10, -4 },
{ 43031, 10, -4 },
{ 22208, 10, -4 },
{ 30298, 10, -4 },
{ 17208, 10, -4 },
{ 29019, 10, -4 },
{ 82369, 10, -4 },
{ 82369, 10, -4 },
{ 17208, 10, -4 },
{ 14118, 10, -4 },
{ 27208, 10, -4 },
{ 22208, 10, -4 },
{ 33086, 10, -4 },
{ 14118, 10, -4 },
{ 27208, 10, -4 },
{ 33086, 10, -4 },
{ 11085, 10, -4 },
{ 13148, 10, -4 },
{ 33332, 10, -4 },
{ 16684, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 13852, 10, -4 },
{ 0, 10, 0 },
{ 8222, 10, -4 },
{ 32663, 10, -4 },
{ 22853, 10, -4 },
{ 87738, 10, -4 },
{ 76999, 10, -4 },
{ 79269, 10, -4 },
{ 85469, 10, -4 },
{ 87738, 10, -4 },
{ 76999, 10, -4 },
{ 79269, 10, -4 },
{ 85469, 10, -4 }
},
y {
{ 809, 10, -3 },
{ 32736, 10, -4 },
{ 15135, 10, -4 },
{ 35826, 10, -4 },
{ 1618, 10, -3 },
{ 0, 10, 0 },
{ 13968, 10, -4 },
{ 2212, 10, -4 },
{ 71047, 10, -4 },
{ 48614, 10, -4 },
{ 54492, 10, -4 },
{ 64002, 10, -4 },
{ 81228, 10, -4 },
{ 58491, 10, -4 },
{ 27752, 10, -4 },
{ 23225, 10, -4 },
{ 32736, 10, -4 },
{ 23225, 10, -4 },
{ 38614, 10, -4 },
{ 15135, 10, -4 },
{ 54492, 10, -4 },
{ 64002, 10, -4 },
{ 72092, 10, -4 },
{ 24195, 10, -4 },
{ 3886, 10, -3 },
{ 24195, 10, -4 },
{ 41428, 10, -4 },
{ 12417, 10, -4 },
{ 9175, 10, -4 },
{ 9471, 10, -4 },
{ 31677, 10, -4 },
{ 52576, 10, -4 },
{ 86244, 10, -4 },
{ 81876, 10, -4 },
{ 61591, 10, -4 },
{ 55391, 10, -4 },
{ 6386, 10, -3 },
{ 53122, 10, -4 },
{ 30852, 10, -4 },
{ 24652, 10, -4 },
{ 33122, 10, -4 },
{ 22383, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
10,
10,
11,
12,
12,
16,
17,
18,
19
},
aid2 {
11,
21,
22,
21,
22,
3,
4,
20,
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 { 435, 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 5
},
{
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 4
},
{
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 '00000371E073BC020000000000000000000000000001624000000000
00000000000000018000001E00180820000814E183060510064817102A400331348010800B1280
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 "diammonium;[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-y
l)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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 "diammonium;[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-y
l)-3,4-dihydroxy-2-oxolanyl]methyl phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "diazanium;[(2R,3S,4R,5R)-5-(3-
carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "diazanium;[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl
)-3,4-dihydroxyoxolan-2-yl]methyl phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "diazanium;[(2R,3S,4R,5R)-5-(3-aminocarbonyl-1,2,4-triazol-
1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "diammonium;[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-y
l)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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/C8H13N4O8P.2H3N/c9-6(15)7-10-2-12(11-7)8-5(14)4(1
3)3(20-8)1-19-21(16,17)18;;/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18);2*1H3/t3-
,4-,5-,8-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DZTHPDFXDOTBTK-DAVOPPATSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.10019858"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H19N6O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=NC(=NN1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)C(=O)N.[NH4+].[
NH4+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O
)O)C(=O)N.[NH4+].[NH4+]"
},
{
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 { 198, 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 "358.10019858"
}
},
count {
heavy-atom 23,
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
}
}
}