PC-Compounds ::= {
{
id {
id cid 7280816
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
element {
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
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,
12,
14,
22,
7,
9,
10,
8,
15,
10,
16,
17,
11,
12,
18,
13,
14,
19,
20,
21
},
order {
single,
single,
double,
single,
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 8,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 11,
bottom 12,
below 18,
parity clockwise,
type tetrahedral
},
planar {
left 11,
ltop 1,
lbottom 9,
right 13,
rtop 19,
rbottom 14,
parity opposite,
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
},
conformers {
{
x {
{ 4665, 10, -3 },
{ 2, 10, 0 },
{ 43049, 10, -4 },
{ 59521, 10, -4 },
{ 77528, 10, -4 },
{ 37139, 10, -4 },
{ 37139, 10, -4 },
{ 27056, 10, -4 },
{ 4665, 10, -3 },
{ 27056, 10, -4 },
{ 52528, 10, -4 },
{ 4974, 10, -3 },
{ 62528, 10, -4 },
{ 67528, 10, -4 },
{ 35827, 10, -4 },
{ 27074, 10, -4 },
{ 20856, 10, -4 },
{ 42266, 10, -4 },
{ 65628, 10, -4 },
{ 61702, 10, -4 },
{ 68604, 10, -4 },
{ 80628, 10, -4 }
},
y {
{ 16561, 10, -4 },
{ -3656, 10, -4 },
{ -16561, 10, -4 },
{ -11209, 10, -4 },
{ -189, 10, -4 },
{ 3471, 10, -4 },
{ 13471, 10, -4 },
{ 13512, 10, -4 },
{ 381, 10, -4 },
{ 343, 10, -3 },
{ 8471, 10, -4 },
{ -913, 10, -3 },
{ 8471, 10, -4 },
{ -189, 10, -4 },
{ 21869, 10, -4 },
{ 19712, 10, -4 },
{ 13521, 10, -4 },
{ -4003, 10, -4 },
{ 1384, 10, -3 },
{ -231, 10, -3 },
{ -6295, 10, -4 },
{ -5559, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
7,
9
},
aid2 {
15,
12
}
}
}
}
}
},
charge -1,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 318, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 1
},
{
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 "2021.05.07"
},
value binary '00000371C07238000000000000000000000000005801600000000000
00000580000000000000001E0000080000082CE18006000803000600880021D218008008002020
0000080188000802140C0001200F10000366009810020000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3E,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicycl
o[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 "2021.05.07"
},
value sval "(2S,3E,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicycl
o[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 "2021.05.07"
},
value sval "(2S,3E,5R)-3-(2-hydroxyethylidene)-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 "2021.05.07"
},
value sval "(2S,3E,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicycl
o[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 "2021.05.07"
},
value sval "(2S,3E,5R)-3-(2-oxidanylethylidene)-7-oxidanylidene-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 "2021.05.07"
},
value sval "(2S,3E,5R)-3-(2-hydroxyethylidene)-7-keto-4-oxa-1-azabicyc
lo[3.2.0]heptane-2-carboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C8H9NO5/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)/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 "2021.05.07"
},
value sval "HZZVJAQRINQKSD-YOLPIDDVSA-M"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -6, 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 "198.04024736"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H8NO5-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "198.15"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "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 "2021.05.07"
},
value sval "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 "2021.05.07"
},
value fval { 899, 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 "198.04024736"
}
},
count {
heavy-atom 14,
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 1,
tautomers -1
}
}
}