PC-Compounds ::= {
{
id {
id cid 5910
},
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 {
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
12,
12,
12,
13,
14,
15,
15,
15
},
aid2 {
8,
10,
10,
11,
14,
15,
13,
14,
6,
7,
8,
16,
9,
10,
17,
11,
18,
19,
20,
21,
12,
22,
23,
13,
24,
25,
26,
27,
28,
29,
30,
31
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 8,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 9,
below 17,
parity counterclockwise,
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 {
{ 50032, 10, -4 },
{ 34154, 10, -4 },
{ 62828, 10, -4 },
{ 64519, 10, -4 },
{ 45032, 10, -4 },
{ 36942, 10, -4 },
{ 45032, 10, -4 },
{ 53122, 10, -4 },
{ 27431, 10, -4 },
{ 40032, 10, -4 },
{ 53692, 10, -4 },
{ 2, 10, 0 },
{ 54738, 10, -4 },
{ 69519, 10, -4 },
{ 64907, 10, -4 },
{ 39508, 10, -4 },
{ 35972, 10, -4 },
{ 42912, 10, -4 },
{ 38926, 10, -4 },
{ 58786, 10, -4 },
{ 56222, 10, -4 },
{ 30342, 10, -4 },
{ 22546, 10, -4 },
{ 15851, 10, -4 },
{ 15392, 10, -4 },
{ 24149, 10, -4 },
{ 5013, 10, -3 },
{ 75685, 10, -4 },
{ 58842, 10, -4 },
{ 66196, 10, -4 },
{ 70972, 10, -4 }
},
y {
{ -17161, 10, -4 },
{ -25252, 10, -4 },
{ 916, 10, -3 },
{ 25252, 10, -4 },
{ -1773, 10, -4 },
{ -7651, 10, -4 },
{ 8227, 10, -4 },
{ -7651, 10, -4 },
{ -4561, 10, -4 },
{ -17161, 10, -4 },
{ 13227, 10, -4 },
{ -11252, 10, -4 },
{ 23172, 10, -4 },
{ 16591, 10, -4 },
{ -622, 10, -4 },
{ 1042, 10, -4 },
{ -1527, 10, -4 },
{ 14053, 10, -4 },
{ 7151, 10, -4 },
{ -10172, 10, -4 },
{ -2281, 10, -4 },
{ 914, 10, -4 },
{ -743, 10, -4 },
{ -6644, 10, -4 },
{ -154, 10, -2 },
{ -15859, 10, -4 },
{ 27321, 10, -4 },
{ 15943, 10, -4 },
{ -1911, 10, -4 },
{ -6686, 10, -4 },
{ 667, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
6,
11
},
aid2 {
11,
14,
13,
14,
7,
9,
13
}
}
}
}
}
},
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 { 245, 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 3
},
{
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 0
},
{
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 3
},
{
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 '00000371E07330000000000000000000000000000001624000000000
00000000000000018000001E00000000000D08E196062F98170C1400A80114F76C0000802D3112
A00150013870088068124099009600000C8002404021BAD9031E80000000000000000000000000
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 "(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydr
ofuran-2-one"
},
{
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 "(3S,4R)-3-ethyl-4-[(3-methyl-4-imidazolyl)methyl]-2-oxolan
one"
},
{
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 "(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)me
thyl]oxolan-2-one"
},
{
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 "(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-
one"
},
{
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 "(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-
one"
},
{
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 "(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydr
ofuran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(
9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QCHFTSOMWOSFHM-WPRPVWTQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 11, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "208.121177757"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H16N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "208.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1C(COC1=O)CC2=CN=CN2C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C"
},
{
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 { 441, 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 "208.121177757"
}
},
count {
heavy-atom 15,
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
}
}
}