PC-Compounds ::= {
{
id {
id cid 448697
},
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,
29,
30,
31
},
element {
s,
o,
o,
o,
o,
o,
n,
c,
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,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15
},
aid2 {
8,
10,
14,
29,
15,
30,
14,
16,
31,
16,
9,
10,
19,
9,
12,
13,
14,
17,
11,
18,
15,
16,
20,
21,
22,
23,
24,
25,
26,
27,
28
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 14,
bottom 8,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 7,
bottom 11,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 15,
bottom 16,
below 20,
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,
29,
30,
31
},
conformers {
{
x {
{ 50576, 10, -4 },
{ 25896, 10, -4 },
{ 74767, 10, -4 },
{ 20544, 10, -4 },
{ 80119, 10, -4 },
{ 6853, 10, -3 },
{ 45576, 10, -4 },
{ 40576, 10, -4 },
{ 37486, 10, -4 },
{ 53667, 10, -4 },
{ 63177, 10, -4 },
{ 40576, 10, -4 },
{ 31066, 10, -4 },
{ 27976, 10, -4 },
{ 65256, 10, -4 },
{ 70609, 10, -4 },
{ 36516, 10, -4 },
{ 54996, 10, -4 },
{ 45576, 10, -4 },
{ 69074, 10, -4 },
{ 46776, 10, -4 },
{ 40576, 10, -4 },
{ 34376, 10, -4 },
{ 32982, 10, -4 },
{ 25169, 10, -4 },
{ 2915, 10, -3 },
{ 5906, 10, -3 },
{ 64393, 10, -4 },
{ 2, 10, 0 },
{ 76056, 10, -4 },
{ 84727, 10, -4 }
},
y {
{ 10768, 10, -4 },
{ -11614, 10, -4 },
{ -14704, 10, -4 },
{ 4859, 10, -4 },
{ 1769, 10, -4 },
{ 1464, 10, -3 },
{ -462, 10, -3 },
{ 10768, 10, -4 },
{ 1258, 10, -4 },
{ 1258, 10, -4 },
{ -1832, 10, -4 },
{ 20768, 10, -4 },
{ 13859, 10, -4 },
{ -1832, 10, -4 },
{ -11614, 10, -4 },
{ 4859, 10, -4 },
{ -4866, 10, -4 },
{ -7137, 10, -4 },
{ -1082, 10, -3 },
{ -3748, 10, -4 },
{ 20768, 10, -4 },
{ 26968, 10, -4 },
{ 20768, 10, -4 },
{ 19755, 10, -4 },
{ 15774, 10, -4 },
{ 7962, 10, -4 },
{ -1183, 10, -3 },
{ -17753, 10, -4 },
{ -1353, 10, -3 },
{ -20768, 10, -4 },
{ 5917, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down
},
aid1 {
9,
10,
11
},
aid2 {
14,
18,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 306, 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
00000000000000000000001E04100800000D28E5C006820802C002080800009008000000004000
1000008188000002101C200020044000073000B000000000000800000000000000000000000000
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,4S)-2-[(1S)-1-carboxy-2-hydroxy-ethyl]-5,5-dimethyl-th
iazolidine-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,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-4-t
hiazolidinecarboxylic 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,4S)-2-[(1S)-1-carboxy-2-hydroxyet
hyl]-5,5-dimethyl-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,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-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 "(2R,4S)-2-[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2
-yl]-5,5-dimethyl-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,4S)-2-[(1S)-1-carboxy-2-hydroxy-ethyl]-5,5-dimethyl-th
iazolidine-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/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)
13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/t4-,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 "NVIIKEPLEZSMNU-NGJCXOISSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -28, 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 "249.06709375"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C9H15NO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "249.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1([C@@H](N[C@H](S1)[C@@H](CO)C(=O)O)C(=O)O)C"
},
{
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 "249.06709375"
}
},
count {
heavy-atom 16,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}