PC-Compounds ::= {
{
id {
id cid 46873832
},
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,
36,
37,
38,
39
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
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,
4,
5,
6,
6,
7,
7,
8,
8,
9,
11,
12,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23
},
aid2 {
3,
4,
9,
10,
5,
11,
12,
13,
18,
19,
20,
16,
34,
17,
22,
21,
23,
35,
38,
39,
22,
23,
18,
20,
24,
19,
21,
25,
26,
27,
28,
29,
30,
31,
32,
33,
36,
37
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 6,
top 20,
bottom 18,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 19,
bottom 21,
below 25,
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,
34,
35,
36,
37,
38,
39
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 80991, 10, -4 },
{ 90991, 10, -4 },
{ 25369, 10, -4 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 137953, 10, -4 },
{ 129292, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 6538, 10, -3 },
{ 111972, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 109851, 10, -4 },
{ 105866, 10, -4 },
{ 54641, 10, -4 },
{ 84091, 10, -4 },
{ 129292, 10, -4 },
{ 115263, 10, -4 },
{ 2, 10, 0 },
{ 3213, 10, -3 }
},
y {
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -2345, 10, -3 },
{ -845, 10, -3 },
{ 1155, 10, -3 },
{ 21, 10, -3 },
{ -1711, 10, -3 },
{ -345, 10, -3 },
{ -1711, 10, -3 },
{ 21, 10, -3 },
{ -845, 10, -3 },
{ 2655, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ 655, 10, -3 },
{ -345, 10, -3 },
{ 2155, 10, -3 },
{ -1655, 10, -3 },
{ -965, 10, -3 },
{ -3701, 10, -4 },
{ -3701, 10, -4 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ -3701, 10, -4 },
{ -3701, 10, -4 },
{ 12376, 10, -4 },
{ 5473, 10, -4 },
{ -2655, 10, -3 },
{ 558, 10, -3 },
{ 275, 10, -3 },
{ 2465, 10, -3 },
{ -655, 10, -3 },
{ -2248, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
16,
17
},
aid2 {
6,
7
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.10"
},
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 { 447, 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 13
},
{
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 4
},
{
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 14
},
{
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 '00000371E0703C030000000000000000000000000000000000000000
00000000000000000000001A00000820000814A080030008000007100840000088800000000000
000000000000000110000000000000000100000300000000000000000000000000000000000000
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)-2-formyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonoox
y-propoxy]phosphoryl]oxy-propyl] formate"
},
{
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 "formic acid
[(2R)-2-formyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl
]oxypropyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-formyloxy-3-[hydroxy-[(2S)-2-hydroxy
-3-phosphonooxypropoxy]phosphoryl]oxypropyl] formate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-formyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonoox
ypropoxy]phosphoryl]oxypropyl] formate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-methanoyloxy-3-[oxidanyl-[(2S)-2-oxidanyl-3-phosph
onooxy-propoxy]phosphoryl]oxy-propyl] methanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "formic acid
[(2R)-2-formyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxy-propoxy]phosphory
l]oxy-propyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H16O13P2/c9-5-17-3-8(18-6-10)4-21-23(15,16)20-2
-7(11)1-19-22(12,13)14/h5-8,11H,1-4H2,(H,15,16)(H2,12,13,14)/t7-,8+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZSPJCYNIVYENCI-JGVFFNPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -35, 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 "382.00661456"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H16O13P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.15"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C(COP(=O)(O)OCC(COC=O)OC=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](COP(=O)(O)OC[C@@H](COC=O)OC=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 { 195, 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 "382.00661456"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}