PC-Compounds ::= {
{
id {
id cid 70679361
},
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
},
element {
f,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
16,
16,
16
},
aid2 {
12,
12,
13,
9,
24,
11,
25,
13,
26,
14,
27,
15,
10,
15,
23,
10,
11,
17,
13,
18,
12,
19,
14,
20,
21,
22,
16,
28,
29,
30
},
order {
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
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 11,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 13,
bottom 9,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 9,
bottom 12,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 2,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 10,
bottom 5,
below 20,
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,
27,
28,
29,
30
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 54641, 10, -4 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 }
},
y {
{ -155, 10, -3 },
{ 845, 10, -3 },
{ -2155, 10, -3 },
{ -1155, 10, -3 },
{ 845, 10, -3 },
{ 1845, 10, -3 },
{ 345, 10, -3 },
{ -1155, 10, -3 },
{ -1155, 10, -3 },
{ -655, 10, -3 },
{ -655, 10, -3 },
{ 345, 10, -3 },
{ 345, 10, -3 },
{ 1345, 10, -3 },
{ -655, 10, -3 },
{ -1155, 10, -3 },
{ -1465, 10, -3 },
{ -345, 10, -3 },
{ -1275, 10, -3 },
{ 965, 10, -3 },
{ 12373, 10, -4 },
{ 19276, 10, -4 },
{ -1775, 10, -3 },
{ -2465, 10, -3 },
{ -1775, 10, -3 },
{ 1465, 10, -3 },
{ 2465, 10, -3 },
{ -16919, 10, -4 },
{ -1465, 10, -3 },
{ -6181, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
9,
10,
11,
12,
13
},
aid2 {
3,
8,
4,
1,
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 277, 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 7
},
{
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 5
},
{
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 2
},
{
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 '00000371C07239000000000000000000000000000000000000002400
00000000000000000000001F0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000074000071600970001F070070000000000000000000000000000
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 "N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxyme
thyl)tetrahydropyran-3-yl]acetamide"
},
{
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 "N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxyme
thyl)-3-oxanyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,4R,5S,6S
I>)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxyme
thyl)oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,4R,5S,6S)-6-fluoranyl-6-(hydroxymethyl)-2,4,5-tr
is(oxidanyl)oxan-3-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-methylol-t
etrahydropyran-3-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H14FNO6/c1-3(12)10-4-5(13)6(14)8(9,2-11)16-7(4)
15/h4-7,11,13-15H,2H2,1H3,(H,10,12)/t4-,5-,6+,7+,8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FRZYHGPCSHDXIZ-QQGCVABSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -23, 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 "239.08051533"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H14FNO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "239.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1C(C(C(OC1O)(CO)F)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N[C@@H]1[C@H]([C@@H]([C@](O[C@@H]1O)(CO)F)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 { 119, 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 "239.08051533"
}
},
count {
heavy-atom 16,
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
}
}
}