PC-Compounds ::= {
{
id {
id cid 7339
},
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,
35
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
10,
12,
13,
15,
16,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22
},
aid2 {
5,
9,
10,
11,
8,
12,
13,
14,
9,
15,
16,
17,
19,
21,
21,
18,
29,
20,
30,
22,
31,
32,
33,
34,
35,
19,
20,
23,
22,
24,
21,
25,
26,
27,
28
},
order {
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 18,
above 6,
top 20,
bottom 19,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 18,
bottom 22,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 21,
bottom 18,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 20,
bottom 5,
below 26,
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,
35
},
conformers {
{
x {
{ 7967, 10, -3 },
{ 308, 10, -2 },
{ 9126, 10, -3 },
{ 5999, 10, -3 },
{ 77591, 10, -4 },
{ 49112, 10, -4 },
{ 70868, 10, -4 },
{ 4031, 10, -3 },
{ 81749, 10, -4 },
{ 89451, 10, -4 },
{ 69888, 10, -4 },
{ 21289, 10, -4 },
{ 3389, 10, -3 },
{ 27709, 10, -4 },
{ 10077, 10, -3 },
{ 88169, 10, -4 },
{ 9435, 10, -3 },
{ 5499, 10, -3 },
{ 519, 10, -2 },
{ 6499, 10, -3 },
{ 6808, 10, -3 },
{ 42389, 10, -4 },
{ 57805, 10, -4 },
{ 5093, 10, -3 },
{ 71114, 10, -4 },
{ 72464, 10, -4 },
{ 36193, 10, -4 },
{ 41526, 10, -4 },
{ 42946, 10, -4 },
{ 68346, 10, -4 },
{ 91367, 10, -4 },
{ 2, 10, 0 },
{ 39954, 10, -4 },
{ 102059, 10, -4 },
{ 82105, 10, -4 }
},
y {
{ 6233, 10, -4 },
{ 9323, 10, -4 },
{ 19104, 10, -4 },
{ -761, 10, -4 },
{ -3549, 10, -4 },
{ -2424, 10, -3 },
{ -2424, 10, -3 },
{ 6233, 10, -4 },
{ 16014, 10, -4 },
{ 4153, 10, -4 },
{ 8312, 10, -4 },
{ 12413, 10, -4 },
{ 18833, 10, -4 },
{ -188, 10, -4 },
{ 22194, 10, -4 },
{ 28615, 10, -4 },
{ 9594, 10, -4 },
{ -1615, 10, -3 },
{ -6639, 10, -4 },
{ -1615, 10, -3 },
{ -6639, 10, -4 },
{ -3549, 10, -4 },
{ -21674, 10, -4 },
{ -515, 10, -4 },
{ -1518, 10, -3 },
{ -11023, 10, -4 },
{ -3765, 10, -4 },
{ -9689, 10, -4 },
{ -23592, 10, -4 },
{ -29904, 10, -4 },
{ -1743, 10, -4 },
{ 18477, 10, -4 },
{ 20122, 10, -4 },
{ 28259, 10, -4 },
{ 29904, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
18,
19,
20,
21
},
aid2 {
6,
22,
7,
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 { 521, 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 14
},
{
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 7
},
{
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
00000000000000000000001A00000820000814B080030008000007100040000000800000000000
00000000000000111002000000024000050000070000C020000000000000000000000000000000
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,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahy
drofuran-2-yl] phosphono hydrogen 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,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxol
anyl] phosphono hydrogen 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,5R)-3,4-dihydroxy-5
-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen 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,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-
2-yl] phosphono hydrogen 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,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxo
lan-2-yl] phosphono hydrogen 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,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahy
drofuran-2-yl] phosphono hydrogen 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/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22
(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PQGCEDQWHSBAJP-TXICZTDVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -58, 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 "389.95181608"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C5H13O14P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.07"
},
{
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)OP(=O)(O)OP(=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)OP(=O)(O)OP(=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 { 23, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "389.95181608"
}
},
count {
heavy-atom 22,
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
}
}
}