PC-Compounds ::= {
{
id {
id cid 122331
},
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
},
element {
p,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15
},
aid2 {
2,
3,
8,
9,
10,
11,
12,
22,
13,
23,
14,
24,
15,
25,
26,
11,
12,
16,
13,
17,
14,
18,
15,
19,
15,
20,
21
},
order {
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
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 12,
bottom 11,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 10,
bottom 14,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 11,
bottom 15,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 15,
bottom 12,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 7,
top 14,
bottom 13,
below 21,
parity counterclockwise,
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
},
conformers {
{
x {
{ 66648, 10, -4 },
{ 60812, 10, -4 },
{ 60812, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 74739, 10, -4 },
{ 74739, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5225, 10, -3 },
{ 5225, 10, -3 },
{ 48059, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 80403, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 8047, 10, -4 },
{ -8047, 10, -4 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -5878, 10, -4 },
{ 5878, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 13452, 10, -4 },
{ -13452, 10, -4 },
{ 131, 10, -2 },
{ -131, 10, -2 },
{ 112, 10, -2 },
{ -112, 10, -2 },
{ 231, 10, -2 },
{ -231, 10, -2 },
{ 69, 10, -2 },
{ -69, 10, -2 },
{ -3356, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
10,
11,
12,
13,
14,
15
},
aid2 {
16,
17,
4,
5,
6,
7
}
}
}
}
}
},
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 { 282, 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 8
},
{
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 5
},
{
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 0
},
{
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 '00000371C0603C020000000000000000000000000001200000003000
00000000000048000000001A00000820000814A080020000000003100040000000800000000000
00000000000000011002000000004000050000010001C060040000000000000000000200001000
008000000000000000'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 "(3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahy
drobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol"
},
{
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 "(3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahy
drobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol"
},
{
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 "(3aR,4R,5S,6S,7R
,7aS)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo
[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol"
},
{
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 "(3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahy
drobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol"
},
{
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 "(3aR,4R,5S,6S,7R,7aS)-2-oxidanyl-2-oxidanylidene-3a,4,5,6,
7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol"
},
{
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 "(3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-keto-3a,4,5,6,7,7a-hexah
ydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6
/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SXHMVNXROAUURW-FTYOSCRSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -38, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "242.01915430"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C6H11O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "242.12"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1(C(C(C2C(C1O)OP(=O)(O2)O)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@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)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 { 137, 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 "242.01915430"
}
},
count {
heavy-atom 15,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}