PC-Compounds ::= {
{
id {
id cid 67262932
},
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
},
element {
s,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11
},
aid2 {
6,
8,
12,
27,
12,
6,
7,
15,
6,
9,
10,
11,
13,
8,
12,
14,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
order {
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,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 5,
bottom 4,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 12,
bottom 8,
below 14,
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
},
conformers {
{
x {
{ 55929, 10, -4 },
{ 25896, 10, -4 },
{ 31249, 10, -4 },
{ 50929, 10, -4 },
{ 6853, 10, -3 },
{ 59019, 10, -4 },
{ 42839, 10, -4 },
{ 45929, 10, -4 },
{ 7804, 10, -3 },
{ 7162, 10, -3 },
{ 65439, 10, -4 },
{ 33328, 10, -4 },
{ 60349, 10, -4 },
{ 41869, 10, -4 },
{ 50929, 10, -4 },
{ 46577, 10, -4 },
{ 39864, 10, -4 },
{ 76124, 10, -4 },
{ 83937, 10, -4 },
{ 79956, 10, -4 },
{ 77516, 10, -4 },
{ 73536, 10, -4 },
{ 65723, 10, -4 },
{ 59543, 10, -4 },
{ 63523, 10, -4 },
{ 71336, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 11191, 10, -4 },
{ 5282, 10, -4 },
{ -11191, 10, -4 },
{ -4197, 10, -4 },
{ -141, 10, -3 },
{ 1681, 10, -4 },
{ 1681, 10, -4 },
{ 11191, 10, -4 },
{ -45, 10, -2 },
{ 8101, 10, -4 },
{ -1092, 10, -3 },
{ -141, 10, -3 },
{ -6715, 10, -4 },
{ -4443, 10, -4 },
{ -10397, 10, -4 },
{ 17357, 10, -4 },
{ 1248, 10, -3 },
{ -10396, 10, -4 },
{ -6416, 10, -4 },
{ 1397, 10, -4 },
{ 6185, 10, -4 },
{ 13998, 10, -4 },
{ 10017, 10, -4 },
{ -9004, 10, -4 },
{ -16817, 10, -4 },
{ -12836, 10, -4 },
{ 3366, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
6,
7
},
aid2 {
13,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 188, 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 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 '00000371C07230004000000000000000000000000001600000000000
00000000000000000000001E04100800000E28C5C004820802C002080800009008000000004000
10000081880000020000200020044000001000B000000000000000000000000000000000000000
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,4S)-2-tert-butylthiazolidine-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 "(2S,4S)-2-tert-butyl-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 "(2S,4S)-2-tert-butyl-1,3-thiazolidine
-4-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S)-2-tert-butyl-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 "(2S,4S)-2-tert-butyl-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 "(2S,4S)-2-tert-butylthiazolidine-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/C8H15NO2S/c1-8(2,3)7-9-5(4-12-7)6(10)11/h5,7,9H,4
H2,1-3H3,(H,10,11)/t5-,7+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XCEINABKQJDSRC-VDTYLAMSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -5, 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 "189.08234989"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H15NO2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "189.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C1NC(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)(C)[C@H]1N[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 { 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 "189.08234989"
}
},
count {
heavy-atom 12,
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
}
}
}