PC-Compounds ::= {
{
id {
id cid 439167
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14
},
aid2 {
6,
7,
8,
9,
11,
13,
10,
21,
12,
22,
13,
23,
14,
24,
25,
11,
12,
15,
14,
16,
13,
17,
18,
19,
20
},
order {
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
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 12,
bottom 11,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 14,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 13,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 5,
bottom 12,
below 18,
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
},
conformers {
{
x {
{ 308, 10, -2 },
{ 5999, 10, -3 },
{ 49112, 10, -4 },
{ 70868, 10, -4 },
{ 77591, 10, -4 },
{ 4031, 10, -3 },
{ 21289, 10, -4 },
{ 3389, 10, -3 },
{ 27709, 10, -4 },
{ 5499, 10, -3 },
{ 519, 10, -2 },
{ 6499, 10, -3 },
{ 6808, 10, -3 },
{ 42389, 10, -4 },
{ 57805, 10, -4 },
{ 5093, 10, -3 },
{ 71114, 10, -4 },
{ 6905, 10, -3 },
{ 36193, 10, -4 },
{ 41526, 10, -4 },
{ 51634, 10, -4 },
{ 77034, 10, -4 },
{ 7888, 10, -3 },
{ 2, 10, 0 },
{ 39954, 10, -4 }
},
y {
{ 14213, 10, -4 },
{ 4129, 10, -4 },
{ -19349, 10, -4 },
{ -19349, 10, -4 },
{ 1342, 10, -4 },
{ 11123, 10, -4 },
{ 17304, 10, -4 },
{ 23724, 10, -4 },
{ 4703, 10, -4 },
{ -11259, 10, -4 },
{ -1748, 10, -4 },
{ -11259, 10, -4 },
{ -1748, 10, -4 },
{ 1342, 10, -4 },
{ -16783, 10, -4 },
{ 4375, 10, -4 },
{ -10289, 10, -4 },
{ 4375, 10, -4 },
{ 1125, 10, -4 },
{ -4798, 10, -4 },
{ -25013, 10, -4 },
{ -18701, 10, -4 },
{ 7406, 10, -4 },
{ 23368, 10, -4 },
{ 25013, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wavy
},
aid1 {
10,
11,
12,
13
},
aid2 {
3,
14,
4,
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 238, 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 8
},
{
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 5
},
{
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 '00000371C0603C020000000000000000000000000001200000000000
00000000000000000000001A00000820000814B080030008000007100040000000800000000000
00000000000000111002000000024000050000070000C020000000000000000000000000000000
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 "[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl
dihydrogen phosphate"
},
{
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 "[(2R,3S,4R)-3,4,5-trihydroxy-2-oxolanyl]methyl dihydrogen
phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-
yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen
phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4R)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl
dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl
dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8
H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KTVPXOYAKDPRHY-SOOFDHNKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -36, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "230.01915430"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C5H11O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "230.11"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C1C(C(C(O1)O)O)O)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 "C([C@@H]1[C@H]([C@H](C(O1)O)O)O)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 { 137, 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 "230.01915430"
}
},
count {
heavy-atom 14,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}