PC-Compounds ::= {
{
id {
id cid 56776326
},
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,
55,
56
},
element {
o,
o,
o,
o,
o,
o,
o,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
10,
15,
9,
21,
11,
26,
15,
23,
56,
21,
24,
9,
10,
12,
29,
11,
30,
13,
31,
14,
32,
15,
20,
16,
33,
19,
24,
17,
23,
18,
34,
35,
19,
36,
37,
38,
39,
40,
22,
25,
27,
41,
42,
43,
44,
28,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 12,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 11,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 8,
bottom 13,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 9,
bottom 14,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 25,
bottom 27,
below 41,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 10,
lbottom 33,
right 16,
rtop 23,
rbottom 17,
parity opposite,
type planar
},
planar {
left 14,
ltop 11,
lbottom 24,
right 19,
rtop 38,
rbottom 18,
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,
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,
55,
56
},
conformers {
{
x {
{ 35836, 10, -4 },
{ 53958, 10, -4 },
{ 71279, 10, -4 },
{ 2, 10, 0 },
{ 45298, 10, -4 },
{ 71279, 10, -4 },
{ 41834, 10, -4 },
{ 45298, 10, -4 },
{ 53958, 10, -4 },
{ 45298, 10, -4 },
{ 62619, 10, -4 },
{ 35836, 10, -4 },
{ 53958, 10, -4 },
{ 62619, 10, -4 },
{ 3, 10, 0 },
{ 53958, 10, -4 },
{ 62619, 10, -4 },
{ 71279, 10, -4 },
{ 71279, 10, -4 },
{ 32729, 10, -4 },
{ 62619, 10, -4 },
{ 62619, 10, -4 },
{ 45298, 10, -4 },
{ 50494, 10, -4 },
{ 71279, 10, -4 },
{ 79939, 10, -4 },
{ 53958, 10, -4 },
{ 71279, 10, -4 },
{ 44642, 10, -4 },
{ 59328, 10, -4 },
{ 44642, 10, -4 },
{ 67988, 10, -4 },
{ 56079, 10, -4 },
{ 58633, 10, -4 },
{ 66604, 10, -4 },
{ 734, 10, -2 },
{ 77385, 10, -4 },
{ 76648, 10, -4 },
{ 3687, 10, -3 },
{ 26663, 10, -4 },
{ 57249, 10, -4 },
{ 43178, 10, -4 },
{ 39192, 10, -4 },
{ 55864, 10, -4 },
{ 734, 10, -2 },
{ 77385, 10, -4 },
{ 76839, 10, -4 },
{ 85309, 10, -4 },
{ 83039, 10, -4 },
{ 57058, 10, -4 },
{ 48589, 10, -4 },
{ 50858, 10, -4 },
{ 77479, 10, -4 },
{ 71279, 10, -4 },
{ 65079, 10, -4 },
{ 39929, 10, -4 }
},
y {
{ -13997, 10, -4 },
{ 1405, 10, -3 },
{ 405, 10, -3 },
{ -595, 10, -3 },
{ -4095, 10, -3 },
{ 1405, 10, -3 },
{ -22949, 10, -4 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ 2097, 10, -4 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ -2595, 10, -3 },
{ -3095, 10, -3 },
{ -2595, 10, -3 },
{ -1595, 10, -3 },
{ 11602, 10, -4 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ -3095, 10, -3 },
{ -1795, 10, -3 },
{ 3405, 10, -3 },
{ -95, 10, -3 },
{ 3405, 10, -3 },
{ 4405, 10, -3 },
{ 5215, 10, -4 },
{ 715, 10, -3 },
{ -17115, 10, -4 },
{ -405, 10, -3 },
{ -10124, 10, -4 },
{ -357, 10, -2 },
{ -357, 10, -2 },
{ -31776, 10, -4 },
{ -24873, 10, -4 },
{ -1285, 10, -3 },
{ 16217, 10, -4 },
{ 12881, 10, -4 },
{ 2595, 10, -3 },
{ -25124, 10, -4 },
{ -32027, 10, -4 },
{ -21049, 10, -4 },
{ 28224, 10, -4 },
{ 35127, 10, -4 },
{ -6319, 10, -4 },
{ -405, 10, -3 },
{ 4419, 10, -4 },
{ 39419, 10, -4 },
{ 3715, 10, -3 },
{ 28681, 10, -4 },
{ 4405, 10, -3 },
{ 5025, 10, -3 },
{ 4405, 10, -3 },
{ -4405, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
8,
9,
10,
11,
22
},
aid2 {
12,
2,
13,
3,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 691, 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 7
},
{
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 1
},
{
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 7
},
{
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
00000000000000800000001A00000800000D14A08002020800000600880228D288000000002000
0000080100004801141600210002500005E0000A3183CAEC2CCE00000000000000000000000000
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 "[(6Z,10Z)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylen
e-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate"
},
{
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 "2-methylbutanoic acid
[(6Z,10Z)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylene-2-oxo-3a,4,5,8,9,
11a-hexahydrocyclodeca[b]furan-4-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(6Z,10Z)-6-formyl-10-(hydroxymethyl)-5-meth
oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]fura
n-4-yl] 2-methylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(6Z,10Z)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylid
ene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(6Z,10Z)-10-(hydroxymethyl)-6-methanoyl-5-methoxy-3-methy
lidene-2-oxidanylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]
2-methylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-methylbutyric acid
[(6Z,10Z)-6-formyl-2-keto-5-methoxy-3-methylene-10-methylol-3a,4,5,8,9,11a-he
xahydrocyclodeca[b]furan-4-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H28O7/c1-5-12(2)20(24)28-19-17-13(3)21(25)27-1
6(17)9-14(10-22)7-6-8-15(11-23)18(19)26-4/h8-9,11-12,16-19,22H,3,5-7,10H2,1-2,
4H3/b14-9-,15-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LOFBWESEBFUNJU-GFFSLUEMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 13, 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 "392.18350323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H28O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C(=O)OC1C2C(C=C(CCC=C(C1OC)C=O)CO)OC(=O)C2=C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C(=O)OC1C2C(/C=C(/CC/C=C(/C1OC)\C=O)\CO)OC(=O)C2=C"
},
{
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 { 991, 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 "392.18350323"
}
},
count {
heavy-atom 28,
atom-chiral 5,
atom-chiral-def 0,
atom-chiral-undef 5,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}