PC-Compounds ::= {
{
id {
id cid 68
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
4,
5,
5,
7,
7,
8,
10,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16
},
aid2 {
3,
6,
8,
9,
4,
6,
10,
11,
12,
15,
13,
25,
14,
26,
27,
28,
13,
14,
16,
15,
17,
18,
19,
20,
21,
22,
23,
24
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 13,
bottom 14,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 12,
bottom 15,
below 17,
parity any,
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
},
conformers {
{
x {
{ 47119, 10, -4 },
{ 5419, 10, -3 },
{ 37119, 10, -4 },
{ 47119, 10, -4 },
{ 20809, 10, -4 },
{ 5419, 10, -3 },
{ 25565, 10, -4 },
{ 5419, 10, -3 },
{ 47119, 10, -4 },
{ 61261, 10, -4 },
{ 6419, 10, -3 },
{ 30048, 10, -4 },
{ 30048, 10, -4 },
{ 22977, 10, -4 },
{ 37119, 10, -4 },
{ 20048, 10, -4 },
{ 28838, 10, -4 },
{ 19421, 10, -4 },
{ 17358, 10, -4 },
{ 38724, 10, -4 },
{ 3175, 10, -3 },
{ 20048, 10, -4 },
{ 13848, 10, -4 },
{ 20048, 10, -4 },
{ 2, 10, 0 },
{ 21181, 10, -4 },
{ 60179, 10, -4 },
{ 59657, 10, -4 }
},
y {
{ -8044, 10, -4 },
{ 9027, 10, -4 },
{ -8044, 10, -4 },
{ 16098, 10, -4 },
{ 12854, 10, -4 },
{ -973, 10, -4 },
{ -17703, 10, -4 },
{ -15115, 10, -4 },
{ -18044, 10, -4 },
{ 16098, 10, -4 },
{ 9027, 10, -4 },
{ -973, 10, -4 },
{ 9027, 10, -4 },
{ -8044, 10, -4 },
{ 16098, 10, -4 },
{ -973, 10, -4 },
{ 15108, 10, -4 },
{ -2965, 10, -4 },
{ -10664, 10, -4 },
{ 22087, 10, -4 },
{ 19198, 10, -4 },
{ 5227, 10, -4 },
{ -973, 10, -4 },
{ -7173, 10, -4 },
{ 19001, 10, -4 },
{ -22087, 10, -4 },
{ -1351, 10, -3 },
{ 22087, 10, -4 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
12,
13
},
aid2 {
16,
5
}
}
}
}
}
},
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 { 356, 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 4
},
{
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 1
},
{
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 '00000371C0603C030000000000000000000000000000000000000000
00000000120000000000001A00000820000C54A080020200000003100040000000800000000000
000000000000000110000000000040000500000100004000000800000000000000000000000000
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 "2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2
lambda5,4lambda5-trioxadiphosphocan-7-ol"
},
{
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 "2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2
lambda5,4lambda5-trioxadiphosphocan-7-ol"
},
{
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 "2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2
λ5,4λ5-trioxadiphosphocan-7-ol"
},
{
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 "2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2
lambda5,4lambda5-trioxadiphosphocan-7-ol"
},
{
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 "6-(hydroxymethyl)-6-methyl-2,4-bis(oxidanyl)-2,4-bis(oxida
nylidene)-1,3,5,2lambda5,4lambda5-trioxadiphosphocan-7-ol"
},
{
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 "2,4-dihydroxy-2,4-diketo-6-methyl-6-methylol-1,3,5,2lambda
5,4lambda5-trioxadiphosphocan-7-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13
-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SFRQRNJMIIUYDI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -28, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "277.99565595"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C5H12O9P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "278.09"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO"
},
{
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 { 143, 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 "277.99565595"
}
},
count {
heavy-atom 16,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}