PC-Compounds ::= {
{
id {
id cid 71299671
},
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 {
o,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
16
},
aid2 {
12,
13,
9,
25,
11,
26,
13,
27,
14,
28,
15,
32,
33,
10,
15,
24,
10,
11,
17,
13,
18,
12,
19,
14,
20,
21,
22,
23,
16,
29,
30,
31
},
order {
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 11,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 9,
bottom 13,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 9,
bottom 12,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 14,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 4,
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,
27,
28,
29,
30,
31,
32,
33
},
conformers {
{
x {
{ 23426, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 40747, 10, -4 },
{ 6106, 10, -4 },
{ 49407, 10, -4 },
{ 31718, 10, -4 },
{ 40747, 10, -4 },
{ 23426, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 32087, 10, -4 },
{ 6106, 10, -4 },
{ 49407, 10, -4 },
{ 58067, 10, -4 },
{ 28796, 10, -4 },
{ 37456, 10, -4 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 32087, 10, -4 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 40747, 10, -4 },
{ 18057, 10, -4 },
{ 736, 10, -4 },
{ 40747, 10, -4 },
{ 736, 10, -4 },
{ 54967, 10, -4 },
{ 63437, 10, -4 },
{ 61167, 10, -4 },
{ 37088, 10, -4 },
{ 26349, 10, -4 }
},
y {
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 281, 10, -2 },
{ 662, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 1, 10, 0 },
{ 212, 10, -2 },
{ 119, 10, -2 },
{ 343, 10, -2 },
{ 343, 10, -2 },
{ 34177, 10, -4 },
{ 27274, 10, -4 },
{ 69, 10, -2 },
{ 0, 10, 0 },
{ 162, 10, -2 },
{ 393, 10, -2 },
{ 462, 10, -2 },
{ 7731, 10, -4 },
{ 1, 10, 0 },
{ 18469, 10, -4 },
{ 693, 10, -2 },
{ 693, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
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 { 235, 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 6
},
{
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 '00000371E07238000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
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,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetr
ahydropyran-3-yl]acetamide;hydrate"
},
{
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,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-o
xanyl]acetamide;hydrate"
},
{
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,3S,4R,5S,6R
I>)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;hydrate"
},
{
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,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan
-3-yl]acetamide;hydrate"
},
{
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,3S,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)
oxan-3-yl]ethanamide;hydrate"
},
{
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,3S,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahydro
pyran-3-yl]acetamide;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H15NO6.H2O/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)
14;/h4-8,10,12-14H,2H2,1H3,(H,9,11);1H2/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 "VVQPUTSNIMAJPT-UMZZVFJCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "239.10050188"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H17NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "239.22"
},
{
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)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@H](O[C@@H]1O)CO)O)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 { 12, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "239.10050188"
}
},
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 2,
tautomers -1
}
}
}