PC-Compounds ::= {
{
id {
id cid 54612624
},
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 {
s,
na,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
1,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11
},
aid2 {
8,
10,
12,
21,
13,
22,
12,
13,
8,
9,
15,
11,
12,
10,
13,
14,
16,
17,
18,
19,
20
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 7,
bottom 11,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 13,
below 14,
parity clockwise,
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 {
{ 35929, 10, -4 },
{ 26743, 10, -4 },
{ 54842, 10, -4 },
{ 5897, 10, -4 },
{ 40829, 10, -4 },
{ 11249, 10, -4 },
{ 30929, 10, -4 },
{ 39019, 10, -4 },
{ 22839, 10, -4 },
{ 25929, 10, -4 },
{ 4853, 10, -3 },
{ 44897, 10, -4 },
{ 13328, 10, -4 },
{ 21869, 10, -4 },
{ 30929, 10, -4 },
{ 26577, 10, -4 },
{ 19864, 10, -4 },
{ 50445, 10, -4 },
{ 54426, 10, -4 },
{ 46614, 10, -4 },
{ 58486, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 26736, 10, -4 },
{ 52902, 10, -4 },
{ 10181, 10, -4 },
{ 20827, 10, -4 },
{ 0, 10, 0 },
{ 4354, 10, -4 },
{ 11348, 10, -4 },
{ 17226, 10, -4 },
{ 17226, 10, -4 },
{ 26736, 10, -4 },
{ 20316, 10, -4 },
{ 9135, 10, -4 },
{ 14136, 10, -4 },
{ 11102, 10, -4 },
{ 5148, 10, -4 },
{ 32902, 10, -4 },
{ 28025, 10, -4 },
{ 14419, 10, -4 },
{ 22232, 10, -4 },
{ 26212, 10, -4 },
{ 5165, 10, -4 },
{ 18911, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
8,
9
},
aid2 {
11,
13
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 232, 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 3
},
{
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 '00000371C06238204000000000000000000000000001600000000000
00000000000000000000001E04100800000828C5C004820802C002080800009008000000004000
10000081880000020000200020004000001000B000000000000000000000000000000000000000
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;(2S,4R)-2-methylthiazolidine-2,4-dicarboxylic 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 "sodium;(2S,4R)-2-methylthiazolidine-2,4-dicarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2S,4R)-2-methyl-1,3-thiazolidine-2,4
-dicarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2S,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2S,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2S,4R)-2-methylthiazolidine-2,4-dicarboxylic 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/C6H9NO4S.Na/c1-6(5(10)11)7-3(2-12-6)4(8)9;/h3,7H,
2H2,1H3,(H,8,9)(H,10,11);/q;+1/t3-,6-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HNENRQXUWDXDOL-CGLOMXEHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "214.01499822"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H9NNaO4S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "214.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(NC(CS1)C(=O)O)C(=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 "C[C@@]1(N[C@@H](CS1)C(=O)O)C(=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 { 112, 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 "214.01499822"
}
},
count {
heavy-atom 13,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}