PC-Compounds ::= {
{
id {
id cid 53379204
},
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,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
element {
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
6,
19,
8,
47,
19,
24,
54,
24,
8,
11,
25,
9,
13,
16,
26,
12,
27,
10,
28,
29,
14,
30,
31,
15,
32,
33,
13,
18,
34,
17,
35,
36,
19,
21,
37,
38,
39,
20,
40,
41,
42,
43,
44,
22,
45,
46,
23,
48,
49,
50,
51,
24,
52,
53
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 8,
bottom 11,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 9,
top 13,
bottom 16,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 6,
bottom 12,
below 27,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 8,
lbottom 18,
right 13,
rtop 34,
rbottom 7,
parity opposite,
type planar
},
planar {
left 15,
ltop 11,
lbottom 19,
right 21,
rtop 23,
rbottom 48,
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,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 42634, 10, -4 },
{ 67666, 10, -4 },
{ 25033, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 50724, 10, -4 },
{ 73903, 10, -4 },
{ 60234, 10, -4 },
{ 83414, 10, -4 },
{ 85493, 10, -4 },
{ 47634, 10, -4 },
{ 62313, 10, -4 },
{ 71824, 10, -4 },
{ 95003, 10, -4 },
{ 37634, 10, -4 },
{ 66472, 10, -4 },
{ 97082, 10, -4 },
{ 54882, 10, -4 },
{ 34543, 10, -4 },
{ 106593, 10, -4 },
{ 31756, 10, -4 },
{ 108672, 10, -4 },
{ 35823, 10, -4 },
{ 29945, 10, -4 },
{ 51694, 10, -4 },
{ 75192, 10, -4 },
{ 66131, 10, -4 },
{ 8961, 10, -3 },
{ 84276, 10, -4 },
{ 79297, 10, -4 },
{ 8463, 10, -3 },
{ 53698, 10, -4 },
{ 46986, 10, -4 },
{ 76432, 10, -4 },
{ 1012, 10, -2 },
{ 95866, 10, -4 },
{ 62323, 10, -4 },
{ 61864, 10, -4 },
{ 7062, 10, -3 },
{ 90886, 10, -4 },
{ 9622, 10, -3 },
{ 50733, 10, -4 },
{ 50274, 10, -4 },
{ 59031, 10, -4 },
{ 112789, 10, -4 },
{ 107456, 10, -4 },
{ 73562, 10, -4 },
{ 2559, 10, -3 },
{ 102608, 10, -4 },
{ 109961, 10, -4 },
{ 114737, 10, -4 },
{ 40963, 10, -4 },
{ 4013, 10, -3 },
{ 30368, 10, -4 }
},
y {
{ 1812, 10, -4 },
{ 11291, 10, -4 },
{ 46, 10, -2 },
{ 51652, 10, -4 },
{ 41471, 10, -4 },
{ 769, 10, -3 },
{ -18053, 10, -4 },
{ 46, 10, -2 },
{ -21143, 10, -4 },
{ -30925, 10, -4 },
{ 17201, 10, -4 },
{ -5181, 10, -4 },
{ -8272, 10, -4 },
{ -34015, 10, -4 },
{ 17201, 10, -4 },
{ -24744, 10, -4 },
{ -43796, 10, -4 },
{ -11873, 10, -4 },
{ 769, 10, -3 },
{ -46886, 10, -4 },
{ 25291, 10, -4 },
{ -56668, 10, -4 },
{ 34426, 10, -4 },
{ 42517, 10, -4 },
{ 1567, 10, -4 },
{ -24118, 10, -4 },
{ 2684, 10, -4 },
{ -20927, 10, -4 },
{ -15004, 10, -4 },
{ -31141, 10, -4 },
{ -37064, 10, -4 },
{ 1849, 10, -3 },
{ 23367, 10, -4 },
{ -4123, 10, -4 },
{ -33798, 10, -4 },
{ -27875, 10, -4 },
{ -20137, 10, -4 },
{ -28893, 10, -4 },
{ -29352, 10, -4 },
{ -44013, 10, -4 },
{ -49936, 10, -4 },
{ -7265, 10, -4 },
{ -16021, 10, -4 },
{ -1648, 10, -3 },
{ -4667, 10, -3 },
{ -40747, 10, -4 },
{ 9375, 10, -4 },
{ 24643, 10, -4 },
{ -57957, 10, -4 },
{ -62732, 10, -4 },
{ -55379, 10, -4 },
{ 3096, 10, -3 },
{ 38886, 10, -4 },
{ 56668, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
6,
7,
8
},
aid2 {
11,
16,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 492, 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 5
},
{
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 2
},
{
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 10
},
{
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 '00000371E07838000000000000000000000000000001200000000000
00000000000000000000001A00000800000D14A08002020800000600880220D208000000002000
0000080100004801141200210002500004C0000B31838AECE4CC00000000000000000000000000
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 "(3E)-3-[5-[(E)-1-hydroxy-2,4-dimethyl-dec-2-enyl]-2-oxo-te
trahydrofuran-3-ylidene]propanoic 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 "(3E)-3-[5-[(E)-1-hydroxy-2,4-dimethyldec-2-enyl]-2-oxo-3-o
xolanylidene]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[5-[(E)-1-hydroxy-2,4-dimethyldec-2-e
nyl]-2-oxooxolan-3-ylidene]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[5-[(E)-1-hydroxy-2,4-dimethyldec-2-enyl]-2-oxooxol
an-3-ylidene]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[5-[(E)-2,4-dimethyl-1-oxidanyl-dec-2-enyl]-2-oxida
nylidene-oxolan-3-ylidene]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[5-[(E)-1-hydroxy-2,4-dimethyl-dec-2-enyl]-2-keto-t
etrahydrofuran-3-ylidene]propionic 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/C19H30O5/c1-4-5-6-7-8-13(2)11-14(3)18(22)16-12-15
(19(23)24-16)9-10-17(20)21/h9,11,13,16,18,22H,4-8,10,12H2,1-3H3,(H,20,21)/b14-
11+,15-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NNWCGBORNRHSIQ-SROZLARBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 45, 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 "338.20932405"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H30O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC(C)C=C(C)C(C1CC(=CCC(=O)O)C(=O)O1)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC(C)/C=C(\C)/C(C1C/C(=C\CC(=O)O)/C(=O)O1)O"
},
{
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 { 838, 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 "338.20932405"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}