PC-Compounds ::= {
{
id {
id cid 55287183
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18
},
element {
s,
o,
o,
n,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8
},
aid2 {
6,
7,
9,
18,
9,
5,
7,
12,
6,
9,
10,
8,
11,
13,
14,
15,
16,
17
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 6,
bottom 9,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 8,
bottom 5,
below 11,
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
},
conformers {
{
x {
{ 50576, 10, -4 },
{ 25896, 10, -4 },
{ 20544, 10, -4 },
{ 45576, 10, -4 },
{ 37486, 10, -4 },
{ 40576, 10, -4 },
{ 53667, 10, -4 },
{ 34699, 10, -4 },
{ 27976, 10, -4 },
{ 36516, 10, -4 },
{ 43391, 10, -4 },
{ 45576, 10, -4 },
{ 56767, 10, -4 },
{ 59331, 10, -4 },
{ 39714, 10, -4 },
{ 31054, 10, -4 },
{ 29683, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 8104, 10, -4 },
{ -14278, 10, -4 },
{ 2195, 10, -4 },
{ -7284, 10, -4 },
{ -1407, 10, -4 },
{ 8104, 10, -4 },
{ -1407, 10, -4 },
{ 16194, 10, -4 },
{ -4497, 10, -4 },
{ -753, 10, -3 },
{ 13628, 10, -4 },
{ -13484, 10, -4 },
{ -6776, 10, -4 },
{ 1115, 10, -4 },
{ 19838, 10, -4 },
{ 2121, 10, -3 },
{ 1255, 10, -3 },
{ -16194, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
5,
6
},
aid2 {
9,
8
}
}
}
}
}
},
charge 0,
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 { 128, 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 4
},
{
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 2
},
{
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
00000000000000000000001E04100800000828C5C004820802C002080800009008000000004000
100000818800000200102000200440000410001000000000000000000000000000000000000000
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 "(4R,5S)-5-methylthiazolidine-4-carboxylic 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 "(4R,5S)-5-methyl-4-thiazolidinecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,5S)-5-methyl-1,3-thiazolidine-4-carboxyl
ic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,5S)-5-methyl-1,3-thiazolidine-4-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,5S)-5-methyl-1,3-thiazolidine-4-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,5S)-5-methylthiazolidine-4-carboxylic 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/C5H9NO2S/c1-3-4(5(7)8)6-2-9-3/h3-4,6H,2H2,1H3,(H,
7,8)/t3-,4-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UTNNVDJFXMLWDF-IMJSIDKUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -19, 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 "147.03539970"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C5H9NO2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "147.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(NCS1)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 "C[C@H]1[C@H](NCS1)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 { 746, 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 "147.03539970"
}
},
count {
heavy-atom 9,
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
}
}
}