PC-Compounds ::= {
{
id {
id cid 51693670
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
9,
17,
8,
36,
11,
22,
16,
17,
22,
8,
9,
14,
27,
10,
28,
11,
29,
12,
15,
30,
13,
31,
13,
16,
19,
17,
21,
18,
20,
18,
32,
33,
34,
35,
37,
38,
39,
40,
41,
23,
24,
42,
25,
26,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 14,
bottom 9,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 7,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 15,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 9,
bottom 13,
below 31,
parity clockwise,
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,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 50517, 10, -4 },
{ 83206, 10, -4 },
{ 45394, 10, -4 },
{ 73378, 10, -4 },
{ 50896, 10, -4 },
{ 49248, 10, -4 },
{ 66378, 10, -4 },
{ 75388, 10, -4 },
{ 57368, 10, -4 },
{ 77613, 10, -4 },
{ 55143, 10, -4 },
{ 71378, 10, -4 },
{ 61378, 10, -4 },
{ 65018, 10, -4 },
{ 86911, 10, -4 },
{ 76876, 10, -4 },
{ 55235, 10, -4 },
{ 86456, 10, -4 },
{ 57039, 10, -4 },
{ 95266, 10, -4 },
{ 72234, 10, -4 },
{ 42446, 10, -4 },
{ 32697, 10, -4 },
{ 29749, 10, -4 },
{ 2, 10, 0 },
{ 36551, 10, -4 },
{ 73248, 10, -4 },
{ 74693, 10, -4 },
{ 49172, 10, -4 },
{ 84021, 10, -4 },
{ 53095, 10, -4 },
{ 91303, 10, -4 },
{ 62625, 10, -4 },
{ 54349, 10, -4 },
{ 51453, 10, -4 },
{ 88977, 10, -4 },
{ 91859, 10, -4 },
{ 100446, 10, -4 },
{ 98672, 10, -4 },
{ 70754, 10, -4 },
{ 78188, 10, -4 },
{ 2848, 10, -3 },
{ 2138, 10, -3 },
{ 13955, 10, -4 },
{ 1862, 10, -3 },
{ 41096, 10, -4 },
{ 40768, 10, -4 },
{ 32006, 10, -4 }
},
y {
{ -15043, 10, -4 },
{ -14074, 10, -4 },
{ 4135, 10, -4 },
{ 27378, 10, -4 },
{ -32802, 10, -4 },
{ 21021, 10, -4 },
{ -12179, 10, -4 },
{ -784, 10, -3 },
{ -784, 10, -3 },
{ 191, 10, -3 },
{ 191, 10, -3 },
{ 9728, 10, -4 },
{ 9728, 10, -4 },
{ -22026, 10, -4 },
{ 5427, 10, -4 },
{ 1801, 10, -3 },
{ -23792, 10, -4 },
{ 15357, 10, -4 },
{ 18738, 10, -4 },
{ -68, 10, -4 },
{ -28949, 10, -4 },
{ 13691, 10, -4 },
{ 15916, 10, -4 },
{ 25471, 10, -4 },
{ 27697, 10, -4 },
{ 32802, 10, -4 },
{ -17184, 10, -4 },
{ -14001, 10, -4 },
{ -5589, 10, -4 },
{ -3675, 10, -4 },
{ 7762, 10, -4 },
{ 19223, 10, -4 },
{ 21428, 10, -4 },
{ 24324, 10, -4 },
{ 16048, 10, -4 },
{ -11809, 10, -4 },
{ -5248, 10, -4 },
{ -3474, 10, -4 },
{ 5112, 10, -4 },
{ -3497, 10, -3 },
{ -27221, 10, -4 },
{ 11371, 10, -4 },
{ 33741, 10, -4 },
{ 29076, 10, -4 },
{ 21652, 10, -4 },
{ 28585, 10, -4 },
{ 37347, 10, -4 },
{ 37019, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
7,
8,
9,
10,
11
},
aid2 {
27,
2,
29,
30,
3
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 808, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07838000000000000000000000000000001220000000000
00000400000000800000001A00000800000D14A080020208000006008802A0D208000000002000
0000080100004801141200210002500005C0000A2183CAECFCCE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4R,8aS,9R,9aR)-9-hydroxy-5,8-dimethyl-1-methylene-2,
6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] 3-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 "2021.05.07"
},
value sval "3-methyl-2-butenoic acid
[(3aS,4R,8aS,9R,9aR)-9-hydroxy-5,8-dimethyl-1-methylene-2,6-dioxo-4,8a,9,9a-t
etrahydro-3aH-azuleno[6,7-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 "2021.05.07"
},
value sval "[(3aS,4R,8aS,9R,
9aR)-9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,
9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl]
3-methylbut-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4R,8aS,9R,9aR)-9-hydroxy-5,8-dimethyl-1-methylidene-
2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl]
3-methylbut-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4R,8aS,9R,9aR)-5,8-dimethyl-1-methylidene-9-oxidanyl
-2,6-bis(oxidanylidene)-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl]
3-methylbut-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-methylbut-2-enoic acid
[(3aS,4R,8aS,9R,9aR)-9-hydroxy-2,6-diketo-5,8-dimethyl-1-methylene-4,8a,9,9a-
tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22O6/c1-8(2)6-13(22)25-18-10(4)15-12(21)7-9(3
)14(15)17(23)16-11(5)20(24)26-19(16)18/h6-7,14,16-19,23H,5H2,1-4H3/t14-,16+,17
+,18+,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SNZHVLUQMJWWPN-IJCBKZNRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "358.14163842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=O)C2=C(C(C3C(C(C12)O)C(=C)C(=O)O3)OC(=O)C=C(C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=O)C2=C([C@H]([C@@H]3[C@@H]([C@@H]([C@@H]12)O)C(=C)
C(=O)O3)OC(=O)C=C(C)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 "2021.05.07"
},
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 "358.14163842"
}
},
count {
heavy-atom 26,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}