PC-Compounds ::= {
{
id {
id cid 70680592
},
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
},
element {
s,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14
},
aid2 {
8,
11,
12,
26,
13,
27,
15,
28,
13,
15,
8,
10,
19,
9,
16,
12,
13,
17,
11,
15,
18,
20,
21,
14,
22,
23,
24,
25
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 7,
bottom 9,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 11,
bottom 15,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 9,
bottom 14,
below 22,
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,
23,
24,
25,
26,
27,
28
},
conformers {
{
x {
{ 55929, 10, -4 },
{ 85472, 10, -4 },
{ 80119, 10, -4 },
{ 25896, 10, -4 },
{ 63177, 10, -4 },
{ 31249, 10, -4 },
{ 50929, 10, -4 },
{ 59019, 10, -4 },
{ 6853, 10, -3 },
{ 42839, 10, -4 },
{ 45929, 10, -4 },
{ 75961, 10, -4 },
{ 70609, 10, -4 },
{ 73882, 10, -4 },
{ 33328, 10, -4 },
{ 65029, 10, -4 },
{ 63922, 10, -4 },
{ 41869, 10, -4 },
{ 50929, 10, -4 },
{ 46577, 10, -4 },
{ 39864, 10, -4 },
{ 7725, 10, -3 },
{ 79946, 10, -4 },
{ 72593, 10, -4 },
{ 67817, 10, -4 },
{ 90079, 10, -4 },
{ 81408, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 13832, 10, -4 },
{ 4833, 10, -4 },
{ -1164, 10, -3 },
{ 7923, 10, -4 },
{ -15241, 10, -4 },
{ -855, 10, -3 },
{ -1556, 10, -4 },
{ 4322, 10, -4 },
{ 1232, 10, -4 },
{ 4322, 10, -4 },
{ 13832, 10, -4 },
{ 7923, 10, -4 },
{ -855, 10, -3 },
{ 17704, 10, -4 },
{ 1232, 10, -4 },
{ 10332, 10, -4 },
{ -2917, 10, -4 },
{ -1802, 10, -4 },
{ -7756, 10, -4 },
{ 19998, 10, -4 },
{ 15122, 10, -4 },
{ 1858, 10, -4 },
{ 18994, 10, -4 },
{ 23769, 10, -4 },
{ 16415, 10, -4 },
{ 8981, 10, -4 },
{ -17704, 10, -4 },
{ 6007, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
wedge-up
},
aid1 {
8,
9,
10,
12
},
aid2 {
16,
13,
15,
2
}
}
}
}
}
},
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 { 272, 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 7
},
{
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 '00000371C07238004000000000000000000000000001600000000000
00000000000000000000001E04100800000D3CE5C006820802C002080800009008000000004000
1000008188000002101C208020044000073000B000000000000800000000000000000000000000
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 "(2R)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]thiazolidine-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 "(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-thiazolidinec
arboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypr
opyl]-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 "(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-1,3-thiazolidin
e-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 "(2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-
yl]-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 "(2R)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]thiazolidine-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/C8H13NO5S/c1-3(10)5(8(13)14)6-9-4(2-15-6)7(11)12/
h3-6,9-10H,2H2,1H3,(H,11,12)(H,13,14)/t3-,4?,5-,6-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QEKZWIZRLLRHML-UEPKTDPCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "235.05144369"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H13NO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "235.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(C1NC(CS1)C(=O)O)C(=O)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]([C@H]([C@@H]1NC(CS1)C(=O)O)C(=O)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 { 132, 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 "235.05144369"
}
},
count {
heavy-atom 15,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}