PC-Compounds ::= {
{
id {
id cid 69455107
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
},
charge {
{
aid 9,
value -1
},
{
aid 15,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22
},
aid2 {
7,
8,
9,
10,
18,
19,
16,
30,
17,
31,
20,
33,
23,
36,
37,
12,
19,
21,
22,
21,
22,
23,
34,
35,
38,
39,
40,
41,
17,
18,
24,
19,
25,
20,
26,
27,
28,
29,
32,
23
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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
}
},
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 11,
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
},
conformers {
{
x {
{ 1403, 10, -3 },
{ 78358, 10, -4 },
{ 5939, 10, -3 },
{ 52667, 10, -4 },
{ 9109, 10, -3 },
{ 9109, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 903, 10, -3 },
{ 1903, 10, -3 },
{ 70268, 10, -4 },
{ 78358, 10, -4 },
{ 65268, 10, -4 },
{ 77078, 10, -4 },
{ 71397, 10, -4 },
{ 65268, 10, -4 },
{ 62177, 10, -4 },
{ 75268, 10, -4 },
{ 70268, 10, -4 },
{ 81145, 10, -4 },
{ 62177, 10, -4 },
{ 75268, 10, -4 },
{ 81145, 10, -4 },
{ 59144, 10, -4 },
{ 61207, 10, -4 },
{ 81391, 10, -4 },
{ 75792, 10, -4 },
{ 75573, 10, -4 },
{ 82854, 10, -4 },
{ 61911, 10, -4 },
{ 48059, 10, -4 },
{ 56281, 10, -4 },
{ 94735, 10, -4 },
{ 80722, 10, -4 },
{ 70912, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 76766, 10, -4 },
{ 66028, 10, -4 },
{ 68297, 10, -4 },
{ 74497, 10, -4 }
},
y {
{ 53904, 10, -4 },
{ 23561, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 7005, 10, -4 },
{ 61872, 10, -4 },
{ 58904, 10, -4 },
{ 48904, 10, -4 },
{ 62564, 10, -4 },
{ 45243, 10, -4 },
{ 39438, 10, -4 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 72052, 10, -4 },
{ 102438, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 596, 10, -3 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 62917, 10, -4 },
{ 1502, 10, -3 },
{ 29684, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 434, 10, -2 },
{ 1989, 10, -4 },
{ 77068, 10, -4 },
{ 727, 10, -2 },
{ 55804, 10, -4 },
{ 52004, 10, -4 },
{ 105538, 10, -4 },
{ 99338, 10, -4 },
{ 107807, 10, -4 },
{ 97068, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
11,
11,
12,
13,
13,
16,
17,
18,
19
},
aid2 {
12,
21,
22,
21,
22,
3,
4,
20,
11
}
}
}
}
}
},
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 { 353, 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 11
},
{
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 7
},
{
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 3
},
{
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
00000000000000018000001E00180820000814E183060510064816102A400331348010800B1280
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 "ammonium;dihydrogen
phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-y
l]-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 "ammonium;dihydrogen
phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-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 "azanium;dihydrogen
phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydro
xymethyl)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 "azanium;dihydrogen
phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)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 "azanium;dihydrogen
phosphate;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)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 "ammonium;dihydrogen
phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-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/C8H12N4O5.H3N.H3O4P/c9-6(16)7-10-2-12(11-7)8-5(15
)4(14)3(1-13)17-8;;1-5(2,3)4/h2-5,8,13-15H,1H2,(H2,9,16);1H3;(H3,1,2,3,4)/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 "JUIUTIGMCZZGAD-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 "359.08421417"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H18N5O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "359.23"
},
{
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)CO)O)O)C(=O)N.[NH4+].OP(=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 "C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N.[NH4+
].OP(=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 { 225, 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 "359.08421417"
}
},
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
}
}
}