PC-Compounds ::= {
{
id {
id cid 23714647
},
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
},
element {
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
li,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 15,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
11,
13,
13,
14,
14
},
aid2 {
7,
11,
10,
12,
15,
12,
14,
23,
7,
8,
10,
9,
16,
11,
12,
17,
10,
18,
19,
13,
14,
20,
21,
22
},
order {
single,
single,
double,
single,
ionic,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 6,
bottom 9,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 12,
bottom 11,
below 17,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 1,
lbottom 8,
right 13,
rtop 14,
rbottom 20,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 4665, 10, -3 },
{ 2, 10, 0 },
{ 59521, 10, -4 },
{ 43049, 10, -4 },
{ 77528, 10, -4 },
{ 37139, 10, -4 },
{ 37139, 10, -4 },
{ 4665, 10, -3 },
{ 27056, 10, -4 },
{ 27056, 10, -4 },
{ 52528, 10, -4 },
{ 4974, 10, -3 },
{ 62528, 10, -4 },
{ 67528, 10, -4 },
{ 62612, 10, -4 },
{ 35827, 10, -4 },
{ 42266, 10, -4 },
{ 27074, 10, -4 },
{ 20856, 10, -4 },
{ 65628, 10, -4 },
{ 68604, 10, -4 },
{ 61702, 10, -4 },
{ 80628, 10, -4 }
},
y {
{ 15671, 10, -4 },
{ -4547, 10, -4 },
{ -12099, 10, -4 },
{ -17452, 10, -4 },
{ 16241, 10, -4 },
{ 258, 10, -3 },
{ 1258, 10, -3 },
{ -51, 10, -3 },
{ 12622, 10, -4 },
{ 2539, 10, -4 },
{ 758, 10, -3 },
{ -1002, 10, -3 },
{ 758, 10, -3 },
{ 16241, 10, -4 },
{ -2161, 10, -3 },
{ 20979, 10, -4 },
{ -4894, 10, -4 },
{ 18822, 10, -4 },
{ 1263, 10, -3 },
{ 2211, 10, -4 },
{ 22346, 10, -4 },
{ 18361, 10, -4 },
{ 2161, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
7,
8
},
aid2 {
16,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 329, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371C87238000000000000000000000000005801600000000000
00000580000000000000001E0000080000082CE18006000803000600880021D218008008002020
0000080188000802140C0001200F10000366009810020000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-a
zabicyclo[3.2.0]heptane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-a
zabicyclo[3.2.0]heptane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "lithium;(2R,3Z,5R)-3-(2-hydroxyethyli
dene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-a
zabicyclo[3.2.0]heptane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "lithium;(2R,3Z,5R)-3-(2-oxidanylethylidene)-7-oxidanyliden
e-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-keto-4-oxa-1-
azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C8H9NO5.Li/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;
/h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/b4-1-;/t6-,7-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JMRXTGCDVQLAFM-JSYANWSFSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "205.05625079"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C8H8LiNO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "205.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[Li+].C1C2N(C1=O)C(C(=CCO)O2)C(=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[Li+].C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 899, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "205.05625079"
}
},
count {
heavy-atom 15,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}