PC-Compounds ::= {
{
id {
id cid 165007
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18
},
aid2 {
6,
9,
10,
11,
12,
25,
13,
26,
14,
27,
15,
28,
16,
17,
18,
31,
32,
33,
13,
14,
19,
15,
20,
16,
21,
17,
22,
23,
24,
18,
29,
30
},
order {
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 13,
bottom 14,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 15,
bottom 12,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 12,
bottom 16,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 13,
bottom 17,
below 22,
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
},
conformers {
{
x {
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 111972, 10, -4 },
{ 108312, 10, -4 },
{ 98312, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 63301, 10, -4 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 5672, 10, -3 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 7404, 10, -3 },
{ 54641, 10, -4 },
{ 827, 10, -2 },
{ 45981, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 2, 10, 0 },
{ 117341, 10, -4 },
{ 105212, 10, -4 }
},
y {
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -616, 10, -3 },
{ 1116, 10, -3 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 56, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 56, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 156, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 6, 10, -2 },
{ 44, 10, -2 },
{ -1153, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
12,
13,
14,
15
},
aid2 {
2,
3,
4,
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 { 313, 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 10
},
{
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 8
},
{
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 '00000371C0603C020000000000000000000000000000000000000000
00000000000000000000001A00000820000814A080020000000003100840801000820000000000
00000001400000011016000000004000052000010001CAEC244000000000000000000000000000
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,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxo-heptyl]
dihydrogen 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,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl]
dihydrogen 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,4R,5S)-2,3,4,5,7-penta
hydroxy-6-oxoheptyl] dihydrogen 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,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl]
dihydrogen 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,4R,5S)-2,3,4,5,7-pentakis(oxidanyl)-6-oxidanyliden
e-heptyl] dihydrogen 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,4R,5S)-2,3,4,5,7-pentahydroxy-6-keto-heptyl]
dihydrogen 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/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14
,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JDTUMPKOJBQPKX-GBNDHIKLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "290.04028367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C7H15O10P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "290.16"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C(C(C(C(C(=O)CO)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]([C@H]([C@H]([C@@H](C(=O)CO)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 { 185, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "290.04028367"
}
},
count {
heavy-atom 18,
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
}
}
}