PC-Compounds ::= {
{
id {
id cid 11094871
},
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
},
element {
o,
o,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
10,
11,
11,
11
},
aid2 {
3,
9,
9,
4,
5,
12,
6,
8,
13,
7,
14,
15,
9,
16,
17,
10,
18,
19,
20,
21,
22,
11,
23,
24,
25,
26,
27
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 1,
top 5,
bottom 4,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 8,
bottom 6,
below 13,
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
},
conformers {
{
x {
{ 37601, 10, -4 },
{ 2, 10, 0 },
{ 45691, 10, -4 },
{ 42601, 10, -4 },
{ 55202, 10, -4 },
{ 32601, 10, -4 },
{ 57281, 10, -4 },
{ 48479, 10, -4 },
{ 29511, 10, -4 },
{ 66791, 10, -4 },
{ 6887, 10, -3 },
{ 46661, 10, -4 },
{ 48724, 10, -4 },
{ 61398, 10, -4 },
{ 56064, 10, -4 },
{ 33249, 10, -4 },
{ 26536, 10, -4 },
{ 51084, 10, -4 },
{ 56418, 10, -4 },
{ 53494, 10, -4 },
{ 52123, 10, -4 },
{ 43463, 10, -4 },
{ 72987, 10, -4 },
{ 67654, 10, -4 },
{ 62806, 10, -4 },
{ 70159, 10, -4 },
{ 74935, 10, -4 }
},
y {
{ -1807, 10, -4 },
{ 981, 10, -4 },
{ 4071, 10, -4 },
{ 13582, 10, -4 },
{ 981, 10, -4 },
{ 13582, 10, -4 },
{ -88, 10, -2 },
{ 21672, 10, -4 },
{ 4071, 10, -4 },
{ -1189, 10, -3 },
{ -21672, 10, -4 },
{ -2052, 10, -4 },
{ 12612, 10, -4 },
{ 1197, 10, -4 },
{ 7121, 10, -4 },
{ 19748, 10, -4 },
{ 14871, 10, -4 },
{ -9017, 10, -4 },
{ -1494, 10, -3 },
{ 18028, 10, -4 },
{ 26688, 10, -4 },
{ 25316, 10, -4 },
{ -11674, 10, -4 },
{ -5751, 10, -4 },
{ -22961, 10, -4 },
{ -27736, 10, -4 },
{ -20383, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
3,
4
},
aid2 {
5,
8
}
}
}
}
}
},
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 { 143, 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 2
},
{
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 '00000371E07030000000000000000000000000000001200000000000
00000000000000000000001A00000000000D14A080020208000004000800009008000000000000
000000010000000000120000000200000400000000018AC8E08E00000000000000000000000000
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 "(4S,5S)-5-butyl-4-methyl-tetrahydrofuran-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 "(4S,5S)-5-butyl-4-methyl-2-oxolanone"
},
{
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 "(4S,5S)-5-butyl-4-methyloxolan-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 "(4S,5S)-5-butyl-4-methyloxolan-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 "(4S,5S)-5-butyl-4-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 "(4S,5S)-5-butyl-4-methyl-tetrahydrofuran-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/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-
2H3/t7-,8-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WNVCMFHPRIBNCW-YUMQZZPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 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 "156.115029749"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H16O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "156.22"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC1C(CC(=O)O1)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC[C@H]1[C@H](CC(=O)O1)C"
},
{
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 { 263, 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 "156.115029749"
}
},
count {
heavy-atom 11,
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
}
}
}