PC-Compounds ::= {
{
id {
id cid 24968
},
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
},
element {
p,
p,
p,
p,
p,
p,
na,
na,
na,
na,
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o
},
charge {
{
aid 7,
value 1
},
{
aid 8,
value 1
},
{
aid 9,
value 1
},
{
aid 10,
value 1
},
{
aid 11,
value 1
},
{
aid 12,
value 1
},
{
aid 19,
value -1
},
{
aid 20,
value -1
},
{
aid 21,
value -1
},
{
aid 22,
value -1
},
{
aid 23,
value -1
},
{
aid 24,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6
},
aid2 {
13,
14,
19,
25,
13,
15,
20,
26,
14,
16,
21,
27,
15,
17,
22,
28,
16,
18,
23,
29,
17,
18,
24,
30
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30
},
conformers {
{
x {
{ 6883, 10, -3 },
{ 60169, 10, -4 },
{ 60169, 10, -4 },
{ 42849, 10, -4 },
{ 42849, 10, -4 },
{ 34188, 10, -4 },
{ 5866, 10, -3 },
{ 44358, 10, -4 },
{ 83018, 10, -4 },
{ 2, 10, 0 },
{ 27151, 10, -4 },
{ 75867, 10, -4 },
{ 60169, 10, -4 },
{ 6883, 10, -3 },
{ 51509, 10, -4 },
{ 51509, 10, -4 },
{ 42849, 10, -4 },
{ 34188, 10, -4 },
{ 78792, 10, -4 },
{ 64396, 10, -4 },
{ 65905, 10, -4 },
{ 38623, 10, -4 },
{ 37114, 10, -4 },
{ 24227, 10, -4 },
{ 75901, 10, -4 },
{ 69829, 10, -4 },
{ 57581, 10, -4 },
{ 3319, 10, -3 },
{ 45437, 10, -4 },
{ 27118, 10, -4 }
},
y {
{ -3798, 10, -4 },
{ 11202, 10, -4 },
{ -18798, 10, -4 },
{ 11202, 10, -4 },
{ -18798, 10, -4 },
{ -3798, 10, -4 },
{ 28457, 10, -4 },
{ 28457, 10, -4 },
{ -13732, 10, -4 },
{ -13732, 10, -4 },
{ -26118, 10, -4 },
{ -26118, 10, -4 },
{ 1202, 10, -4 },
{ -13798, 10, -4 },
{ 16202, 10, -4 },
{ -13798, 10, -4 },
{ 1202, 10, -4 },
{ -13798, 10, -4 },
{ -4669, 10, -4 },
{ 20265, 10, -4 },
{ -26989, 10, -4 },
{ 20265, 10, -4 },
{ -2699, 10, -3 },
{ -4669, 10, -4 },
{ 3273, 10, -4 },
{ 13791, 10, -4 },
{ -28457, 10, -4 },
{ 13791, 10, -4 },
{ -28457, 10, -4 },
{ 3273, 10, -4 }
}
}
}
}
},
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 { 513, 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 18
},
{
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 '0000037100003E338000000000000000000000000000000000000000
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 "hexasodium;2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2l
ambda5,4lambda5,6lambda5,8lambda5,10lambda5,12lambda5-hexaphosphacyclododecane
2,4,6,8,10,12-hexaoxide"
},
{
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 "hexasodium;2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2l
ambda5,4lambda5,6lambda5,8lambda5,10lambda5,12lambda5-hexaphosphacyclododecane
2,4,6,8,10,12-hexaoxide"
},
{
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 "hexasodium;2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2&
lambda;5,4λ5,6λ5,8λ
5,10λ5,12λ5-hexaphosphacyclododecane
2,4,6,8,10,12-hexaoxide"
},
{
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 "hexasodium;2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2l
ambda5,4lambda5,6lambda5,8lambda5,10lambda5,12lambda5-hexaphosphacyclododecane
2,4,6,8,10,12-hexaoxide"
},
{
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 "hexasodium;2,4,6,8,10,12-hexakis(oxidanidyl)-1,3,5,7,9,11-
hexaoxa-2lambda5,4lambda5,6lambda5,8lambda5,10lambda5,12lambda5-hexaphosphacyc
lododecane 2,4,6,8,10,12-hexaoxide"
},
{
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 "hexasodium;2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2l
ambda5,4lambda5,6lambda5,8lambda5,10lambda5,12lambda5-hexaphosphacyclododecane
2,4,6,8,10,12-hexaoxide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/6Na.H6O18P6/c;;;;;;1-19(2)13-20(3,4)15-22(7,8)17-
24(11,12)18-23(9,10)16-21(5,6)14-19/h;;;;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10
)(H,11,12)/q6*+1;/p-6"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GCLGEJMYGQKIIW-UHFFFAOYSA-H"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "611.6896508"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Na6O18P6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "611.77"
},
{
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)(OP(=O)(OP(=O)(OP(=O)(O1)[O-])[O-])
[O-])[O-])[O-].[Na+].[Na+].[Na+].[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)(OP(=O)(OP(=O)(OP(=O)(O1)[O-])[O-])
[O-])[O-])[O-].[Na+].[Na+].[Na+].[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 { 296, 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 "611.6896508"
}
},
count {
heavy-atom 30,
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 7,
tautomers -1
}
}
}