PC-Compounds ::= {
{
id {
id cid 445557
},
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,
6,
7,
8,
9,
10,
11,
12,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20
},
aid2 {
7,
9,
10,
13,
8,
11,
12,
14,
15,
18,
15,
28,
16,
29,
17,
30,
19,
20,
31,
32,
33,
34,
16,
19,
17,
21,
18,
22,
20,
23,
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 3,
top 16,
bottom 4,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 17,
bottom 15,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 16,
bottom 18,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 17,
bottom 20,
below 23,
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
},
conformers {
{
x {
{ 63909, 10, -4 },
{ 68909, 10, -4 },
{ 50298, 10, -4 },
{ 3633, 10, -3 },
{ 24608, 10, -4 },
{ 3133, 10, -3 },
{ 58031, 10, -4 },
{ 63031, 10, -4 },
{ 69787, 10, -4 },
{ 71999, 10, -4 },
{ 74787, 10, -4 },
{ 76999, 10, -4 },
{ 55819, 10, -4 },
{ 60819, 10, -4 },
{ 42208, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 47208, 10, -4 },
{ 48086, 10, -4 },
{ 53086, 10, -4 },
{ 29734, 10, -4 },
{ 31085, 10, -4 },
{ 53332, 10, -4 },
{ 49795, 10, -4 },
{ 42514, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 38852, 10, -4 },
{ 2, 10, 0 },
{ 33852, 10, -4 },
{ 75953, 10, -4 },
{ 77663, 10, -4 },
{ 80953, 10, -4 },
{ 82663, 10, -4 }
},
y {
{ 22829, 10, -4 },
{ -22829, 10, -4 },
{ 1816, 10, -4 },
{ 15784, 10, -4 },
{ 4907, 10, -4 },
{ -15784, 10, -4 },
{ 14739, 10, -4 },
{ -14739, 10, -4 },
{ 30919, 10, -4 },
{ 16951, 10, -4 },
{ -30919, 10, -4 },
{ -16951, 10, -4 },
{ 28707, 10, -4 },
{ -28707, 10, -4 },
{ 7694, 10, -4 },
{ 1816, 10, -4 },
{ -7694, 10, -4 },
{ -7694, 10, -4 },
{ 15784, 10, -4 },
{ -15784, 10, -4 },
{ -2568, 10, -4 },
{ -6724, 10, -4 },
{ -6724, 10, -4 },
{ 21744, 10, -4 },
{ 18502, 10, -4 },
{ -18502, 10, -4 },
{ -21744, 10, -4 },
{ 21448, 10, -4 },
{ 758, 10, -4 },
{ -21448, 10, -4 },
{ 30271, 10, -4 },
{ 19473, 10, -4 },
{ -30271, 10, -4 },
{ -19473, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
15,
16,
17,
18
},
aid2 {
4,
5,
6,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 428, 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 6
},
{
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 '00000371C0603C030000000000000000000000000001200000000000
00000000000000000000001A00000820000814A080020008000007100040000000800000000000
00000000000000111002000000024000050000070001C060040000000000000000000000000000
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 "[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetr
ahydrofuran-2-yl]methyl dihydrogen phosphate"
},
{
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 "[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)-2-o
xolanyl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S,4S,5R)-2,3,4-trihydrox
y-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxol
an-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S,4S,5R)-2,3,4-tris(oxidanyl)-5-(phosphonooxymethyl)
oxolan-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetr
ahydrofuran-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2
-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RNBGYGVWRKECFJ-ZXXMMSQZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -56, 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 "339.99604987"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H14O12P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.12"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C1C(C(C(O1)(COP(=O)(O)O)O)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]1[C@H]([C@@H]([C@@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O
)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
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 "339.99604987"
}
},
count {
heavy-atom 20,
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
}
}
}