PC-Compounds ::= {
{
id {
id cid 44140550
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
2,
8,
9,
10,
14,
15,
30,
16,
31,
17,
32,
18,
33,
19,
34,
20,
38,
21,
41,
22,
23,
23,
15,
16,
24,
17,
25,
18,
26,
19,
27,
19,
28,
29,
21,
35,
36,
22,
37,
39,
40,
42
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 3,
top 14,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 18,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 15,
bottom 19,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 19,
bottom 16,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 11,
top 20,
bottom 22,
below 37,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4635, 10, -3 },
{ 5635, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6538, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 7404, 10, -3 },
{ 4015, 10, -3 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 827, 10, -2 },
{ 71962, 10, -4 }
},
y {
{ -95, 10, -3 },
{ -595, 10, -3 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ -3595, 10, -3 },
{ -3595, 10, -3 },
{ -4595, 10, -3 },
{ 405, 10, -3 },
{ 771, 10, -3 },
{ -961, 10, -3 },
{ 1405, 10, -3 },
{ 3405, 10, -3 },
{ 4905, 10, -3 },
{ -1595, 10, -3 },
{ -2095, 10, -3 },
{ -2095, 10, -3 },
{ -3095, 10, -3 },
{ -3095, 10, -3 },
{ -3595, 10, -3 },
{ 1405, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ 4405, 10, -3 },
{ -1285, 10, -3 },
{ -1475, 10, -3 },
{ -2405, 10, -3 },
{ -3715, 10, -3 },
{ -3715, 10, -3 },
{ -3905, 10, -3 },
{ -1905, 10, -3 },
{ -1905, 10, -3 },
{ -4215, 10, -3 },
{ -4215, 10, -3 },
{ -4905, 10, -3 },
{ 19876, 10, -4 },
{ 12973, 10, -4 },
{ 2215, 10, -3 },
{ 771, 10, -3 },
{ 34876, 10, -4 },
{ 27973, 10, -4 },
{ 1715, 10, -3 },
{ 4715, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
15,
16,
17,
18,
21
},
aid2 {
3,
4,
5,
6,
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 416, 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 12
},
{
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 7
},
{
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 8
},
{
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 '00000371E0703C020000000000000000000000000000000000003000
00000000000000000000001A00000820000814A080030008000007100840000088800000000000
00000000000000011002000000004000050000030001C060040000000000000000000200001000
008000000000000000'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-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentah
ydroxycyclohexoxy]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-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]ox
yphosphoryl]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-hydroxy-3-[hydroxy-[(2R,3R,5<
I>S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]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-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentah
ydroxycyclohexyl]oxyphosphoryl]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-oxidanyl-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pent
akis(oxidanyl)cyclohexyl]oxy-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-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]p
hosphoryl]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/C10H19O12P/c11-3-20-1-4(12)2-21-23(18,19)22-10-8(
16)6(14)5(13)7(15)9(10)17/h3-10,12-17H,1-2H2,(H,18,19)/t4-,5?,6-,7+,8-,9-,10?/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DKMAXVVADLLNJO-GNKUJLQASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.06141303"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C10H19O12P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.22"
},
{
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)OC1C(C(C(C(C1O)O)O)O)O)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)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)
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 { 203, 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 "362.06141303"
}
},
count {
heavy-atom 23,
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
}
}
}