PC-Compounds ::= {
{
id {
id cid 56642958
},
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
},
element {
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,
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,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
22,
23,
23,
24,
24,
24,
25,
25
},
aid2 {
8,
13,
9,
22,
10,
34,
13,
21,
22,
8,
9,
11,
26,
10,
27,
12,
28,
14,
29,
13,
16,
15,
30,
31,
17,
18,
19,
20,
32,
33,
21,
35,
36,
37,
38,
21,
39,
40,
41,
42,
23,
24,
25,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 10,
bottom 7,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 12,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 14,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
planar {
left 14,
ltop 10,
lbottom 18,
right 17,
rtop 35,
rbottom 21,
parity opposite,
type planar
},
planar {
left 15,
ltop 12,
lbottom 20,
right 19,
rtop 21,
rbottom 39,
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
},
conformers {
{
x {
{ 35836, 10, -4 },
{ 63958, 10, -4 },
{ 53958, 10, -4 },
{ 2, 10, 0 },
{ 80676, 10, -4 },
{ 7504, 10, -3 },
{ 45298, 10, -4 },
{ 45298, 10, -4 },
{ 53958, 10, -4 },
{ 53958, 10, -4 },
{ 35836, 10, -4 },
{ 53958, 10, -4 },
{ 3, 10, 0 },
{ 62619, 10, -4 },
{ 62619, 10, -4 },
{ 32729, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 71279, 10, -4 },
{ 62619, 10, -4 },
{ 71279, 10, -4 },
{ 71619, 10, -4 },
{ 81619, 10, -4 },
{ 86619, 10, -4 },
{ 90279, 10, -4 },
{ 44399, 10, -4 },
{ 44399, 10, -4 },
{ 55563, 10, -4 },
{ 59328, 10, -4 },
{ 51838, 10, -4 },
{ 47853, 10, -4 },
{ 3687, 10, -3 },
{ 26663, 10, -4 },
{ 48589, 10, -4 },
{ 56513, 10, -4 },
{ 62249, 10, -4 },
{ 70719, 10, -4 },
{ 72988, 10, -4 },
{ 76648, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 56419, 10, -4 },
{ 8125, 10, -3 },
{ 89719, 10, -4 },
{ 91988, 10, -4 },
{ 95649, 10, -4 },
{ 90279, 10, -4 }
},
y {
{ -13997, 10, -4 },
{ 405, 10, -3 },
{ -2595, 10, -3 },
{ -595, 10, -3 },
{ 747, 10, -3 },
{ -11774, 10, -4 },
{ -95, 10, -3 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ -1595, 10, -3 },
{ 2097, 10, -4 },
{ 1405, 10, -3 },
{ -595, 10, -3 },
{ -1095, 10, -3 },
{ 1905, 10, -3 },
{ 11602, 10, -4 },
{ -95, 10, -3 },
{ -1961, 10, -3 },
{ 1405, 10, -3 },
{ 2905, 10, -3 },
{ 405, 10, -3 },
{ -2378, 10, -4 },
{ -2378, 10, -4 },
{ -11038, 10, -4 },
{ 2622, 10, -4 },
{ 7502, 10, -4 },
{ -19402, 10, -4 },
{ -1939, 10, -4 },
{ -1905, 10, -3 },
{ 19876, 10, -4 },
{ 12973, 10, -4 },
{ 16217, 10, -4 },
{ 12881, 10, -4 },
{ -2905, 10, -3 },
{ -2026, 10, -4 },
{ -2271, 10, -3 },
{ -2498, 10, -3 },
{ -1651, 10, -3 },
{ 1715, 10, -3 },
{ 2905, 10, -3 },
{ 3525, 10, -3 },
{ 2905, 10, -3 },
{ -14138, 10, -4 },
{ -16408, 10, -4 },
{ -7938, 10, -4 },
{ -478, 10, -4 },
{ 8822, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
7,
8,
9,
10
},
aid2 {
26,
27,
2,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 711, 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 6
},
{
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 3
},
{
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
00000000000000800000001A00000800000D14A080020208000006008802A0D208000000002000
0000080100004801141200210002500005C0000B3183CAECA4CE00000000000000000000000000
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 "[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methyl
ene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl]
2-methylprop-2-enoate"
},
{
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-methyl-2-propenoic acid
[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-4,5,1
1,11a-tetrahydro-3aH-cyclodeca[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 "[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11
,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl]
2-methylprop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methyl
idene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl]
2-methylprop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(3aR,4S,6Z,9E,11S,11aR)-6,10-dimethyl-3-methylidene-11-ox
idanyl-2,8-bis(oxidanylidene)-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl
] 2-methylprop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-methylacrylic acid
[(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-2,8-diketo-6,10-dimethyl-3-methylene-4,5,
11,11a-tetrahydro-3aH-cyclodeca[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/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4
)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6-,11-8+/t14
-,15+,16-,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LXINRHXYVUTAMQ-VZTPXQGASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 14, 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 "346.14163842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H22O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=O)C=C(C(C2C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C/1=C/C(=O)/C=C(/[C@@H]([C@H]2[C@@H]([C@H](C1)OC(=O)C(=C
)C)C(=C)C(=O)O2)O)\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 { 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 "346.14163842"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}