PC-Compounds ::= {
{
id {
id cid 25273187
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
},
element {
s,
o,
o,
n,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value -1
},
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
10,
10,
10
},
aid2 {
5,
7,
9,
9,
5,
6,
12,
13,
8,
11,
7,
9,
14,
15,
16,
10,
17,
18,
19,
20,
21
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 8,
bottom 4,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 9,
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
},
conformers {
{
x {
{ 50032, 10, -4 },
{ 2, 10, 0 },
{ 25352, 10, -4 },
{ 45032, 10, -4 },
{ 53122, 10, -4 },
{ 36942, 10, -4 },
{ 40032, 10, -4 },
{ 62633, 10, -4 },
{ 27431, 10, -4 },
{ 70064, 10, -4 },
{ 57506, 10, -4 },
{ 41388, 10, -4 },
{ 48676, 10, -4 },
{ 35972, 10, -4 },
{ 4068, 10, -3 },
{ 33968, 10, -4 },
{ 59722, 10, -4 },
{ 67519, 10, -4 },
{ 74213, 10, -4 },
{ 74672, 10, -4 },
{ 65916, 10, -4 }
},
y {
{ 11191, 10, -4 },
{ 5282, 10, -4 },
{ -11191, 10, -4 },
{ -4197, 10, -4 },
{ 1681, 10, -4 },
{ 1681, 10, -4 },
{ 11191, 10, -4 },
{ -141, 10, -3 },
{ -141, 10, -3 },
{ 5282, 10, -4 },
{ 6065, 10, -4 },
{ -9213, 10, -4 },
{ -9213, 10, -4 },
{ -4443, 10, -4 },
{ 17357, 10, -4 },
{ 1248, 10, -3 },
{ -6884, 10, -4 },
{ -5227, 10, -4 },
{ 674, 10, -4 },
{ 943, 10, -3 },
{ 9889, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
5,
6
},
aid2 {
8,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 134, 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 3
},
{
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 1
},
{
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 1
},
{
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 '00000371C06230004000000000000000000000000001600000000000
00000000000000000000001E04100000000828C5C004820802C000080800009008000000004000
10000081880000020000200020040000001000B000000000000000000000000000000000000000
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,4R)-2-ethylthiazolidin-3-ium-4-carboxylate"
},
{
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 "(2S,4R)-2-ethyl-4-thiazolidin-3-iumcarboxylate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-2-ethyl-1,3-thiazolidin-3-ium-4-carb
oxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-2-ethyl-1,3-thiazolidin-3-ium-4-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-2-ethyl-1,3-thiazolidin-3-ium-4-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-2-ethylthiazolidin-3-ium-4-carboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C6H11NO2S/c1-2-5-7-4(3-10-5)6(8)9/h4-5,7H,2-3H2,1
H3,(H,8,9)/t4-,5-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RSZVGLFPGDKTDK-WHFBIAKZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -7, 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 "161.05104977"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H11NO2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "161.22"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1[NH2+]C(CS1)C(=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[C@H]1[NH2+][C@@H](CS1)C(=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 { 82, 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 "161.05104977"
}
},
count {
heavy-atom 10,
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 1,
tautomers -1
}
}
}