PC-Compounds ::= {
{
id {
id cid 71312898
},
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
},
element {
s,
na,
o,
o,
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
},
isotope {
{
aid 32,
value 2
},
{
aid 33,
value 2
},
{
aid 34,
value 2
}
},
charge {
{
aid 2,
value 1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
20
},
aid2 {
7,
9,
10,
11,
9,
16,
17,
13,
29,
15,
30,
17,
31,
18,
19,
14,
19,
28,
14,
15,
21,
17,
22,
16,
23,
18,
24,
25,
26,
27,
20,
32,
33,
34
},
order {
single,
single,
double,
double,
ionic,
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
}
},
stereo {
tetrahedral {
center 13,
above 4,
top 15,
bottom 14,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 17,
bottom 13,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 13,
bottom 16,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 15,
bottom 18,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 6,
bottom 14,
below 25,
parity any,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 71962, 10, -4 },
{ 49272, 10, -4 },
{ 31951, 10, -4 },
{ 71962, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 86182, 10, -4 }
},
y {
{ 1655, 10, -3 },
{ 3155, 10, -3 },
{ 155, 10, -3 },
{ -2845, 10, -3 },
{ -1845, 10, -3 },
{ 155, 10, -3 },
{ 1155, 10, -3 },
{ -345, 10, -3 },
{ 2155, 10, -3 },
{ 2521, 10, -3 },
{ 789, 10, -3 },
{ -1845, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ -1345, 10, -3 },
{ -1845, 10, -3 },
{ -2155, 10, -3 },
{ -1035, 10, -3 },
{ -1965, 10, -3 },
{ 275, 10, -3 },
{ 275, 10, -3 },
{ 2627, 10, -4 },
{ -4276, 10, -4 },
{ -2465, 10, -3 },
{ -3155, 10, -3 },
{ -1535, 10, -3 },
{ 775, 10, -3 },
{ -2155, 10, -3 },
{ -13081, 10, -4 },
{ -23819, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy
},
aid1 {
13,
14,
15,
16,
17
},
aid2 {
4,
12,
5,
18,
6
}
}
}
}
}
},
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 { 424, 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 9
},
{
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 '00000371C0723C204000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010300000000000
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 "sodium;[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2,2,2-trideuter
ioacetyl)amino]tetrahydropyran-2-yl]methyl sulfate"
},
{
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 "sodium;[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2,2,2-trideuter
io-1-oxoethyl)amino]-2-oxanyl]methyl sulfate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;[(2R,3S,4R,5R)-3,4,6-tr
ihydroxy-5-[(2,2,2-trideuterioacetyl)amino]oxan-2-yl]methyl sulfate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2,2,2-trideuter
ioacetyl)amino]oxan-2-yl]methyl sulfate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;[(2R,3S,4R,5R)-3,4,6-tris(oxidanyl)-5-(2,2,2-trideu
terioethanoylamino)oxan-2-yl]methyl sulfate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2,2,2-trideuter
ioacetyl)amino]tetrahydropyran-2-yl]methyl sulfate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H15NO9S.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-
17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16);/q;+1/p-1/t4-,5-,6-,7
-,8?;/m1./s1/i1D3;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CBUJZKTVEFVBBG-MXTYZKANSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.04752672"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H14NNaO9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.27"
},
{
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)COS(=O)(=O)[O-])O)O.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2H]C([2H])([2H])C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(
=O)(=O)[O-])O)O.[Na+]"
},
{
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 { 174, 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 "326.04752672"
}
},
count {
heavy-atom 20,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 3,
covalent-unit 2,
tautomers -1
}
}
}