PC-Compounds ::= {
{
id {
id cid 70251568
},
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,
35
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
12,
13,
9,
16,
11,
27,
13,
28,
14,
29,
15,
16,
10,
15,
26,
10,
11,
19,
13,
20,
12,
21,
14,
22,
23,
24,
25,
17,
18,
30,
31,
32,
33,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 9,
above 2,
top 11,
bottom 10,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 9,
bottom 13,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 12,
bottom 9,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 14,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 4,
below 23,
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,
31,
32,
33,
34,
35
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 6001, 10, -3 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 2, 10, 0 },
{ 74231, 10, -4 },
{ 827, 10, -2 },
{ 80431, 10, -4 },
{ 2783, 10, -3 },
{ 3403, 10, -3 },
{ 4023, 10, -3 }
},
y {
{ 1595, 10, -3 },
{ -1405, 10, -3 },
{ -405, 10, -3 },
{ 1595, 10, -3 },
{ 2595, 10, -3 },
{ 1095, 10, -3 },
{ -1405, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ 1095, 10, -3 },
{ 1095, 10, -3 },
{ 1595, 10, -3 },
{ 95, 10, -3 },
{ -1905, 10, -3 },
{ -405, 10, -3 },
{ -2905, 10, -3 },
{ -715, 10, -3 },
{ 405, 10, -3 },
{ -525, 10, -3 },
{ 1715, 10, -3 },
{ 1715, 10, -3 },
{ 17027, 10, -4 },
{ 10124, 10, -4 },
{ -1025, 10, -3 },
{ -95, 10, -3 },
{ 2215, 10, -3 },
{ 2905, 10, -3 },
{ -9419, 10, -4 },
{ -715, 10, -3 },
{ 1319, 10, -4 },
{ -2905, 10, -3 },
{ -3525, 10, -3 },
{ -2905, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
9,
10,
11,
12,
13
},
aid2 {
2,
8,
3,
14,
4
}
}
}
}
}
},
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 { 321, 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 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 4
},
{
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 '00000371E07238000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800019018000000000000
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 "[(2S,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymeth
yl)tetrahydropyran-4-yl] acetate"
},
{
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 "acetic acid
[(2S,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl] ester"
},
{
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,4R,5R,6R)-3-ace
tamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate"
},
{
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,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymeth
yl)oxan-4-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3R,4R,5S,6S)-5-acetamido-2-(hydroxymethyl)-3,6-bis(ox
idanyl)oxan-4-yl] ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "acetic acid
[(2S,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C10H17NO7/c1-4(13)11-7-9(17-5(2)14)8(15)6(3-12)18
-10(7)16/h6-10,12,15-16H,3H2,1-2H3,(H,11,13)/t6-,7+,8+,9-,10+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YNJNXDFAPWSUSI-KBDSZGMXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "263.10050188"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C10H17NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "263.24"
},
{
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)O)OC(=O)C"
},
{
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@H](O[C@@H]1O)CO)O)OC(=O)C"
},
{
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 { 125, 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 "263.10050188"
}
},
count {
heavy-atom 18,
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
}
}
}