PC-Compounds ::= {
{
id {
id cid 46931058
},
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
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,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
16,
17,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32
},
aid2 {
3,
5,
12,
14,
4,
6,
13,
15,
21,
22,
25,
26,
20,
48,
23,
29,
24,
30,
27,
31,
28,
32,
49,
50,
29,
30,
31,
32,
21,
22,
33,
34,
35,
36,
37,
25,
27,
38,
26,
28,
39,
40,
41,
42,
43,
44,
45,
46,
47,
51,
52,
53,
54
},
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,
double,
double,
double,
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 23,
above 8,
top 25,
bottom 27,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 26,
bottom 28,
below 39,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 123923, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 158564, 10, -4 },
{ 3732, 10, -3 },
{ 158564, 10, -4 },
{ 3732, 10, -3 },
{ 118923, 10, -4 },
{ 66962, 10, -4 },
{ 128923, 10, -4 },
{ 76962, 10, -4 },
{ 175885, 10, -4 },
{ 2, 10, 0 },
{ 167224, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 149904, 10, -4 },
{ 45981, 10, -4 },
{ 141244, 10, -4 },
{ 54641, 10, -4 },
{ 149904, 10, -4 },
{ 45981, 10, -4 },
{ 167224, 10, -4 },
{ 2866, 10, -3 },
{ 158564, 10, -4 },
{ 3732, 10, -3 },
{ 92573, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 155273, 10, -4 },
{ 45981, 10, -4 },
{ 137258, 10, -4 },
{ 145229, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 147783, 10, -4 },
{ 143798, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 92573, 10, -4 },
{ 122023, 10, -4 },
{ 70062, 10, -4 },
{ 167224, 10, -4 },
{ 2866, 10, -3 },
{ 153195, 10, -4 },
{ 4269, 10, -3 }
},
y {
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -2345, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ 1155, 10, -3 },
{ 1155, 10, -3 },
{ 21, 10, -3 },
{ -1711, 10, -3 },
{ -1711, 10, -3 },
{ 21, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ 2655, 10, -3 },
{ 2655, 10, -3 },
{ -1345, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ 655, 10, -3 },
{ 655, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 2155, 10, -3 },
{ 2155, 10, -3 },
{ -1655, 10, -3 },
{ -3701, 10, -4 },
{ -3701, 10, -4 },
{ -3701, 10, -4 },
{ -3701, 10, -4 },
{ -35, 10, -3 },
{ -965, 10, -3 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ 12376, 10, -4 },
{ 5473, 10, -4 },
{ 5473, 10, -4 },
{ 12376, 10, -4 },
{ -2655, 10, -3 },
{ 558, 10, -3 },
{ -2248, 10, -3 },
{ 275, 10, -3 },
{ 275, 10, -3 },
{ 2465, 10, -3 },
{ 2465, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
23,
24
},
aid2 {
8,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 602, 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 17
},
{
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 3
},
{
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 22
},
{
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 '00000371E0703E030000000000000000000000000000000000000000
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)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-hydroxy-phospho
ryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-formyloxy-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)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypro
poxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] 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)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-h
ydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl
] 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)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-hydroxyphosphor
yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] 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)-3-[[3-[[(2R)-2,3-dimethanoyloxypropoxy]-oxidanyl-pho
sphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-methanoyloxy-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)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-p
ropoxy]-hydroxy-phosphoryl]oxy-2-formyloxy-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/C13H22O17P2/c14-7-23-3-12(25-9-16)5-29-31(19,20)2
7-1-11(18)2-28-32(21,22)30-6-13(26-10-17)4-24-8-15/h7-13,18H,1-6H2,(H,19,20)(H
,21,22)/t12-,13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VCGDSYLTBQKCQN-CHWSQXEVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -31, 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 "512.03322322"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H22O17P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.25"
},
{
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)OCC(COC=O)OC=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)OCC(COP(=O)(O)OC[C@@H](COC=O)OC=O)O)OC=O
)OC=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 { 237, 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 "512.03322322"
}
},
count {
heavy-atom 32,
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
}
}
}