PC-Compounds ::= {
{
id {
id cid 10219767
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
element {
f,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12
},
aid2 {
10,
7,
19,
8,
20,
9,
21,
13,
22,
13,
8,
9,
14,
10,
15,
12,
16,
11,
17,
12,
13,
18
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 8,
bottom 9,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 7,
bottom 10,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 7,
bottom 12,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 11,
bottom 8,
below 17,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 45981, 10, -4 }
},
y {
{ 595, 10, -3 },
{ -2405, 10, -3 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ 2095, 10, -3 },
{ 2095, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -905, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 95, 10, -3 },
{ 1595, 10, -3 },
{ -1715, 10, -3 },
{ -1525, 10, -3 },
{ -595, 10, -3 },
{ 715, 10, -3 },
{ 405, 10, -3 },
{ -2715, 10, -3 },
{ -2025, 10, -3 },
{ -1095, 10, -3 },
{ 2715, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10
},
aid2 {
2,
3,
4,
1
}
}
}
}
}
},
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 { 251, 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 6
},
{
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 4
},
{
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 1
},
{
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 '00000371C06039000000000000000000000000000000000000002000
00000000000000000000001B00000800000C14A08002000800000200880220D208000000002000
0000080100004801141200010000500005C000091183CAEC24C000000000000000000000000000
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 "(3R,4R,5S,6S)-6-fluoro-3,4,5-trihydroxy-cyclohexene-1-carb
oxylic acid"
},
{
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 "(3R,4R,5S,6S)-6-fluoro-3,4,5-trihydroxy-1-cyclohexenecarbo
xylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4R,5S,6S)-6-fluoro-3,4,5-t
rihydroxycyclohexene-1-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4R,5S,6S)-6-fluoro-3,4,5-trihydroxycyclohexene-1-carbo
xylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4R,5S,6S)-6-fluoranyl-3,4,5-tris(oxidanyl)cyclohexene-
1-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4R,5S,6S)-6-fluoro-3,4,5-trihydroxy-cyclohexene-1-carb
oxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C7H9FO5/c8-4-2(7(12)13)1-3(9)5(10)6(4)11/h1,3-6,9
-11H,(H,12,13)/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 "XFSMSJCDVCOESF-JGWLITMVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -18, 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 "192.04340155"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C7H9FO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "192.14"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=C(C(C(C(C1O)O)O)F)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=C([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)F)C(=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 { 98, 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 "192.04340155"
}
},
count {
heavy-atom 13,
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
}
}
}