PC-Compounds ::= {
{
id {
id cid 5281485
},
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
},
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,
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
}
},
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,
26,
26,
26
},
aid2 {
8,
13,
9,
22,
10,
35,
13,
21,
22,
8,
9,
11,
27,
10,
28,
12,
29,
14,
30,
13,
16,
15,
31,
32,
17,
18,
19,
20,
33,
34,
21,
36,
37,
38,
39,
21,
40,
41,
42,
43,
23,
24,
25,
44,
45,
46,
26,
47,
48,
49,
50
},
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 12,
bottom 7,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 14,
bottom 8,
below 30,
parity counterclockwise,
type tetrahedral
},
planar {
left 14,
ltop 10,
lbottom 18,
right 17,
rtop 21,
rbottom 36,
parity same,
type planar
},
planar {
left 15,
ltop 12,
lbottom 20,
right 19,
rtop 40,
rbottom 21,
parity opposite,
type planar
},
planar {
left 23,
ltop 22,
lbottom 24,
right 25,
rtop 47,
rbottom 26,
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
},
conformers {
{
x {
{ 2995, 10, -3 },
{ 63301, 10, -4 },
{ 47169, 10, -4 },
{ 29002, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 43889, 10, -4 },
{ 54641, 10, -4 },
{ 34002, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 50567, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 40072, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 52851, 10, -4 },
{ 29551, 10, -4 },
{ 54641, 10, -4 },
{ 39441, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 48641, 10, -4 },
{ 56634, 10, -4 },
{ 46092, 10, -4 },
{ 23291, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 5135, 10, -3 },
{ 41151, 10, -4 },
{ 33967, 10, -4 },
{ 38994, 10, -4 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 86822, 10, -4 },
{ 89282, 10, -4 },
{ 94842, 10, -4 },
{ 103312, 10, -4 },
{ 101042, 10, -4 }
},
y {
{ -14466, 10, -4 },
{ -12796, 10, -4 },
{ 468, 10, -4 },
{ -32204, 10, -4 },
{ 32204, 10, -4 },
{ 2204, 10, -4 },
{ -12796, 10, -4 },
{ -7796, 10, -4 },
{ -7796, 10, -4 },
{ 2204, 10, -4 },
{ -22514, 10, -4 },
{ 2204, 10, -4 },
{ -23544, 10, -4 },
{ 7204, 10, -4 },
{ 7204, 10, -4 },
{ -29957, 10, -4 },
{ 17204, 10, -4 },
{ 2204, 10, -4 },
{ 17204, 10, -4 },
{ 8248, 10, -4 },
{ 22204, 10, -4 },
{ -7796, 10, -4 },
{ -12796, 10, -4 },
{ -22796, 10, -4 },
{ -7796, 10, -4 },
{ -12796, 10, -4 },
{ -17801, 10, -4 },
{ -4348, 10, -4 },
{ -13996, 10, -4 },
{ 8031, 10, -4 },
{ 1128, 10, -4 },
{ 8031, 10, -4 },
{ -3585, 10, -3 },
{ -28678, 10, -4 },
{ -5638, 10, -4 },
{ 20304, 10, -4 },
{ 7574, 10, -4 },
{ -896, 10, -4 },
{ -3165, 10, -4 },
{ 20304, 10, -4 },
{ 14354, 10, -4 },
{ 9327, 10, -4 },
{ 2143, 10, -4 },
{ -22796, 10, -4 },
{ -28996, 10, -4 },
{ -22796, 10, -4 },
{ -1596, 10, -4 },
{ -18165, 10, -4 },
{ -15896, 10, -4 },
{ -7426, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
7,
8,
9,
10
},
aid2 {
27,
28,
2,
3
}
}
}
}
}
},
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 { 739, 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 6
},
{
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 1
},
{
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 '00000371E07838000000000000000000000000000001200000000000
00000000000000800000001A00000800000D14A080020208000006008802A0D208000000002000
0000080100004801141200210002500005C0000B3183CAECA4CE00000000000000000000000000
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 "[(3aR,4S,6E,9Z,11S,11aS)-11-hydroxy-6,10-dimethyl-3-methyl
ene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl]
(E)-2-methylbut-2-enoate"
},
{
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 "(E)-2-methyl-2-butenoic acid
[(3aR,4S,6E,9Z,11S,11aS)-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 "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3aR,4S,6E,9Z,11S,11aS)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11
,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl]
(E)-2-methylbut-2-enoate"
},
{
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 "[(3aR,4S,6E,9Z,11S,11aS)-11-hydroxy-6,10-dimethyl-3-methyl
idene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl]
(E)-2-methylbut-2-enoate"
},
{
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 "[(3aR,4S,6E,9Z,11S,11aS)-6,10-dimethyl-3-methylidene-11-ox
idanyl-2,8-bis(oxidanylidene)-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl
] (E)-2-methylbut-2-enoate"
},
{
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 "(E)-2-methylbut-2-enoic acid
[(3aR,4S,6E,9Z,11S,11aS)-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 "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-1
2(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,
12-9-/t15-,16+,17-,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VUURQISRHJCAJY-CXRMMEALSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 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 "360.15728848"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H24O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=C(C)C(=O)OC1CC(=CC(=O)C=C(C(C2C1C(=C)C(=O)O2)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@
H]1C(=C)C(=O)O2)O)/C)/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 { 899, 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 "360.15728848"
}
},
count {
heavy-atom 26,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}