PC-Compounds ::= {
{
id {
id cid 82400
},
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,
34
},
element {
p,
p,
o,
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,
7,
8,
9,
10,
12,
13,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20
},
aid2 {
6,
9,
10,
11,
8,
12,
13,
14,
17,
19,
15,
28,
16,
29,
19,
18,
30,
20,
31,
32,
33,
34,
16,
17,
21,
18,
22,
20,
23,
19,
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,
single
}
},
stereo {
tetrahedral {
center 15,
above 4,
top 16,
bottom 17,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 15,
bottom 18,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 20,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 19,
bottom 16,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 18,
bottom 6,
below 25,
parity counterclockwise,
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,
34
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 61962, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 31951, 10, -4 },
{ 49272, 10, -4 },
{ 71962, 10, -4 },
{ 77331, 10, -4 },
{ 85062, 10, -4 },
{ 2, 10, 0 },
{ 3056, 10, -3 }
},
y {
{ 12035, 10, -4 },
{ 17035, 10, -4 },
{ 2035, 10, -4 },
{ -17965, 10, -4 },
{ -27965, 10, -4 },
{ 2035, 10, -4 },
{ -17965, 10, -4 },
{ 12035, 10, -4 },
{ 22035, 10, -4 },
{ 12035, 10, -4 },
{ 12035, 10, -4 },
{ 22035, 10, -4 },
{ 25695, 10, -4 },
{ 8375, 10, -4 },
{ -12965, 10, -4 },
{ -17965, 10, -4 },
{ -2965, 10, -4 },
{ -12965, 10, -4 },
{ -2965, 10, -4 },
{ 2035, 10, -4 },
{ -9865, 10, -4 },
{ -21065, 10, -4 },
{ 3235, 10, -4 },
{ -9865, 10, -4 },
{ 3235, 10, -4 },
{ 3112, 10, -4 },
{ -3791, 10, -4 },
{ -14865, 10, -4 },
{ -31065, 10, -4 },
{ -24165, 10, -4 },
{ 25135, 10, -4 },
{ 6666, 10, -4 },
{ 28235, 10, -4 },
{ 31065, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
15,
16,
17,
18,
19
},
aid2 {
4,
5,
20,
7,
6
}
}
}
}
}
},
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 { 414, 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 12
},
{
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 7
},
{
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 5
},
{
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 '00000371C0603C030000000000000000000000000000000000002400
00000000000000000000001A00000820000814B080030008000007100040000000800000000000
00000000000000111002000000024000050000070001C060040000000000000000000000000000
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 "[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)t
etrahydropyran-2-yl] 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 "[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)-
2-oxanyl] 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 "[(2R,3R,4S,5S,6R)-3,4,5
-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] 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 "[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)o
xan-2-yl] 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 "[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-(phosphonooxymeth
yl)oxan-2-yl] 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 "[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)t
etrahydropyran-2-yl] 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/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8
)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,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 "RWHOZGRAXYWRNX-VFUOTHLCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -53, 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 "339.99604987"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C6H14O12P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "340.12"
},
{
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(C(O1)OP(=O)(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]([C@H](O1)OP(=O)(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 { 203, 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 "339.99604987"
}
},
count {
heavy-atom 20,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}