PC-Compounds ::= {
{
id {
id cid 24579
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
},
element {
p,
p,
p,
na,
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o
},
charge {
{
aid 4,
value 1
},
{
aid 5,
value 1
},
{
aid 6,
value 1
},
{
aid 10,
value -1
},
{
aid 11,
value -1
},
{
aid 12,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3
},
aid2 {
7,
8,
10,
13,
7,
9,
11,
14,
8,
9,
12,
15
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
},
conformers {
{
x {
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 2366, 10, -3 },
{ 6232, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 3366, 10, -3 },
{ 25, 10, -1 },
{ 5732, 10, -3 },
{ 4366, 10, -3 },
{ 2, 10, 0 },
{ 5232, 10, -3 }
},
y {
{ -1183, 10, -3 },
{ 317, 10, -3 },
{ 317, 10, -3 },
{ -2049, 10, -3 },
{ -549, 10, -3 },
{ 2049, 10, -3 },
{ -683, 10, -3 },
{ -683, 10, -3 },
{ 817, 10, -3 },
{ -2049, 10, -3 },
{ 1183, 10, -3 },
{ 317, 10, -3 },
{ -2049, 10, -3 },
{ 317, 10, -3 },
{ 1183, 10, -3 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 224, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 "2021.10.14"
},
value binary '0000037100003C330000000000000000000000000000000000002400
000000000000000000000000000000200000000000000000000000100040000000800000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "trisodium;2,4,6-trioxido-1,3,5,2lambda5,4lambda5,6lambda5-
trioxatriphosphinane 2,4,6-trioxide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "trisodium;2,4,6-trioxido-1,3,5,2lambda5,4lambda5,6lambda5-
trioxatriphosphorinane 2,4,6-trioxide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "trisodium;2,4,6-trioxido-1,3,5,2λ5,4&lam
bda;5,6λ5-trioxatriphosphinane 2,4,6-trioxide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "trisodium;2,4,6-trioxido-1,3,5,2lambda5,4lambda5,6lambda5-
trioxatriphosphinane 2,4,6-trioxide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "trisodium;2,4,6-tris(oxidanidyl)-1,3,5,2lambda5,4lambda5,6
lambda5-trioxatriphosphinane 2,4,6-trioxide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "trisodium;2,4,6-trioxido-1,3,5,2lambda5,4lambda5,6lambda5-
trioxatriphosphorinane 2,4,6-trioxide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/3Na.H3O9P3/c;;;1-10(2)7-11(3,4)9-12(5,6)8-10/h;;;
(H,1,2)(H,3,4)(H,5,6)/q3*+1;/p-3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UGTZMIPZNRIWHX-UHFFFAOYSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "305.84482541"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Na3O9P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "305.89"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[O-]P1(=O)OP(=O)(OP(=O)(O1)[O-])[O-].[Na+].[Na+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[O-]P1(=O)OP(=O)(OP(=O)(O1)[O-])[O-].[Na+].[Na+].[Na+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 148, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "305.84482541"
}
},
count {
heavy-atom 15,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}