PC-Compounds ::= {
{
id {
id cid 14377854
},
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
},
element {
s,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
13,
13,
13
},
aid2 {
8,
9,
11,
13,
11,
12,
24,
12,
7,
8,
18,
9,
11,
14,
10,
15,
16,
17,
12,
19,
20,
21,
22,
23
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 11,
bottom 9,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 15,
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
},
conformers {
{
x {
{ 59543, 10, -4 },
{ 29511, 10, -4 },
{ 34863, 10, -4 },
{ 89086, 10, -4 },
{ 77496, 10, -4 },
{ 54543, 10, -4 },
{ 46453, 10, -4 },
{ 62633, 10, -4 },
{ 49543, 10, -4 },
{ 72144, 10, -4 },
{ 36942, 10, -4 },
{ 79575, 10, -4 },
{ 2, 10, 0 },
{ 45483, 10, -4 },
{ 67017, 10, -4 },
{ 50191, 10, -4 },
{ 43478, 10, -4 },
{ 54543, 10, -4 },
{ 69233, 10, -4 },
{ 77029, 10, -4 },
{ 18084, 10, -4 },
{ 14103, 10, -4 },
{ 21916, 10, -4 },
{ 93693, 10, -4 }
},
y {
{ 9255, 10, -4 },
{ 3346, 10, -4 },
{ -13127, 10, -4 },
{ 255, 10, -4 },
{ 13127, 10, -4 },
{ -6133, 10, -4 },
{ -255, 10, -4 },
{ -255, 10, -4 },
{ 9255, 10, -4 },
{ -3346, 10, -4 },
{ -3346, 10, -4 },
{ 3346, 10, -4 },
{ 255, 10, -4 },
{ -6379, 10, -4 },
{ 4129, 10, -4 },
{ 15421, 10, -4 },
{ 10544, 10, -4 },
{ -12333, 10, -4 },
{ -882, 10, -3 },
{ -7163, 10, -4 },
{ 6152, 10, -4 },
{ -166, 10, -3 },
{ -5641, 10, -4 },
{ 4404, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
7,
8
},
aid2 {
11,
10
}
}
}
}
}
},
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 { 221, 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 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 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 '00000371C06238004000000000000000000000000001600000000000
00000000000000000000001E04100800000828C5C006820802C006080800009008000000004000
10000081880000020008200020054000021000B000000000000000000000000000000000000000
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 "2-[(2R,4S)-4-methoxycarbonylthiazolidin-2-yl]acetic 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 "2-[(2R,4S)-4-methoxycarbonyl-2-thiazolidinyl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R,4S)-4-methoxycarbonyl-1,3-thiazolidin
-2-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R,4S)-4-methoxycarbonyl-1,3-thiazolidin-2-yl]acetic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R,4S)-4-methoxycarbonyl-1,3-thiazolidin-2-yl]ethanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R,4S)-4-carbomethoxythiazolidin-2-yl]acetic 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/C7H11NO4S/c1-12-7(11)4-3-13-5(8-4)2-6(9)10/h4-5,8
H,2-3H2,1H3,(H,9,10)/t4-,5-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IPRMFZLRUKNBKC-RFZPGFLSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -24, 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 "205.04087901"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C7H11NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "205.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC(=O)C1CSC(N1)CC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC(=O)[C@H]1CS[C@@H](N1)CC(=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 { 101, 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 "205.04087901"
}
},
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 1,
tautomers -1
}
}
}