PC-Compounds ::= {
{
id {
id cid 445555
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
9,
10,
11,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19
},
aid2 {
6,
8,
9,
12,
7,
10,
11,
13,
16,
17,
14,
28,
15,
29,
18,
19,
30,
31,
32,
33,
15,
16,
20,
17,
21,
18,
22,
19,
23,
24,
25,
26,
27
},
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 4,
top 15,
bottom 16,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 14,
bottom 17,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 18,
bottom 14,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 19,
below 23,
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
},
conformers {
{
x {
{ 308, 10, -2 },
{ 8918, 10, -3 },
{ 5999, 10, -3 },
{ 49112, 10, -4 },
{ 70868, 10, -4 },
{ 4031, 10, -3 },
{ 7967, 10, -3 },
{ 21289, 10, -4 },
{ 3389, 10, -3 },
{ 98691, 10, -4 },
{ 8609, 10, -3 },
{ 27709, 10, -4 },
{ 92271, 10, -4 },
{ 5499, 10, -3 },
{ 6499, 10, -3 },
{ 519, 10, -2 },
{ 6808, 10, -3 },
{ 42389, 10, -4 },
{ 77591, 10, -4 },
{ 48866, 10, -4 },
{ 62175, 10, -4 },
{ 5093, 10, -3 },
{ 6905, 10, -3 },
{ 41526, 10, -4 },
{ 36193, 10, -4 },
{ 83787, 10, -4 },
{ 78454, 10, -4 },
{ 42946, 10, -4 },
{ 77034, 10, -4 },
{ 2, 10, 0 },
{ 39954, 10, -4 },
{ 9998, 10, -3 },
{ 80026, 10, -4 }
},
y {
{ -11382, 10, -4 },
{ -11382, 10, -4 },
{ -1298, 10, -4 },
{ 22181, 10, -4 },
{ 22181, 10, -4 },
{ -8291, 10, -4 },
{ -8291, 10, -4 },
{ -14472, 10, -4 },
{ -20892, 10, -4 },
{ -14472, 10, -4 },
{ -20892, 10, -4 },
{ -1871, 10, -4 },
{ -1871, 10, -4 },
{ 14091, 10, -4 },
{ 14091, 10, -4 },
{ 458, 10, -3 },
{ 458, 10, -3 },
{ 149, 10, -3 },
{ 149, 10, -3 },
{ 13121, 10, -4 },
{ 19615, 10, -4 },
{ -1543, 10, -4 },
{ -1543, 10, -4 },
{ 763, 10, -3 },
{ 1707, 10, -4 },
{ 1707, 10, -4 },
{ 763, 10, -3 },
{ 21533, 10, -4 },
{ 21533, 10, -4 },
{ -20536, 10, -4 },
{ -22181, 10, -4 },
{ -20536, 10, -4 },
{ -22181, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
14,
15,
16,
17
},
aid2 {
4,
5,
18,
19
}
}
}
}
}
},
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 { 351, 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 11
},
{
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 6
},
{
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 6
},
{
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 '00000371C0603C030000000000000000000000000001200000000000
00000000000000000000001A00000820000814A080020000000007100040000000800000000000
00000000000000011002000000024000050000030001C060040000000000000000000000000000
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 "[(2S,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahy
drofuran-2-yl]methyl dihydrogen phosphate"
},
{
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 "[(2S,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxol
anyl]methyl dihydrogen phosphate"
},
{
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 "[(2S,3S,4S,5R)-3,4-dihydroxy-5
-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate"
},
{
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 "[(2S,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-
2-yl]methyl dihydrogen phosphate"
},
{
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 "[(2S,3S,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxo
lan-2-yl]methyl dihydrogen phosphate"
},
{
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 "[(2S,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahy
drofuran-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16
-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WSMBXSQDFPTODV-JGWLITMVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -48, 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 "324.00113525"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C6H14O11P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "324.12"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C([C@@H]1[C@H]([C@@H]([C@@H](O1)COP(=O)(O)O)O)O)OP(=O)(O)O"
},
{
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 { 183, 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 "324.00113525"
}
},
count {
heavy-atom 19,
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 1,
tautomers -1
}
}
}