PC-Compounds ::= {
{
id {
id cid 282529
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
18,
18
},
aid2 {
9,
17,
11,
17,
5,
7,
11,
13,
6,
12,
19,
10,
15,
20,
8,
21,
22,
9,
14,
23,
10,
24,
25,
26,
16,
16,
27,
28,
29,
30,
17,
18,
31,
32,
33,
34,
35,
36
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 11,
bottom 7,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 12,
bottom 6,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 15,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 14,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 10,
bottom 8,
below 24,
parity counterclockwise,
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
},
conformers {
{
x {
{ 51482, 10, -4 },
{ 4684, 10, -3 },
{ 68881, 10, -4 },
{ 40984, 10, -4 },
{ 31974, 10, -4 },
{ 29749, 10, -4 },
{ 49994, 10, -4 },
{ 52219, 10, -4 },
{ 45984, 10, -4 },
{ 35984, 10, -4 },
{ 39624, 10, -4 },
{ 25124, 10, -4 },
{ 49994, 10, -4 },
{ 61517, 10, -4 },
{ 2, 10, 0 },
{ 29842, 10, -4 },
{ 61062, 10, -4 },
{ 69872, 10, -4 },
{ 23778, 10, -4 },
{ 27702, 10, -4 },
{ 51374, 10, -4 },
{ 56194, 10, -4 },
{ 58627, 10, -4 },
{ 41966, 10, -4 },
{ 37364, 10, -4 },
{ 30398, 10, -4 },
{ 18978, 10, -4 },
{ 47304, 10, -4 },
{ 5558, 10, -3 },
{ 52684, 10, -4 },
{ 2138, 10, -3 },
{ 13955, 10, -4 },
{ 1862, 10, -3 },
{ 27152, 10, -4 },
{ 69512, 10, -4 },
{ 75412, 10, -4 }
},
y {
{ 21688, 10, -4 },
{ -2527, 10, -3 },
{ 2527, 10, -3 },
{ -85, 10, -2 },
{ -4161, 10, -4 },
{ 5588, 10, -4 },
{ -4161, 10, -4 },
{ 5588, 10, -4 },
{ 13406, 10, -4 },
{ 13406, 10, -4 },
{ -18347, 10, -4 },
{ -11364, 10, -4 },
{ -12839, 10, -4 },
{ 9105, 10, -4 },
{ 7813, 10, -4 },
{ -20114, 10, -4 },
{ 19036, 10, -4 },
{ 3611, 10, -4 },
{ -1911, 10, -4 },
{ 1144, 10, -3 },
{ -10206, 10, -4 },
{ -4161, 10, -4 },
{ 4, 10, -4 },
{ 20897, 10, -4 },
{ 19451, 10, -4 },
{ 16096, 10, -4 },
{ -10542, 10, -4 },
{ -18425, 10, -4 },
{ -15529, 10, -4 },
{ -7253, 10, -4 },
{ 13858, 10, -4 },
{ 9193, 10, -4 },
{ 1769, 10, -4 },
{ -257, 10, -2 },
{ -2579, 10, -4 },
{ 6394, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
8,
9
},
aid2 {
13,
19,
15,
23,
24
}
}
}
}
}
},
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 { 476, 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 3
},
{
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 0
},
{
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 0
},
{
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 '00000371E07030000000000000000000000000000001220000000000
00000600000000900000001A00000000000F14A080020208000004008802A0D208000000002000
0008080100004800041200210002000004C0000821838ACCF0CF80000000000000000000000000
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 "(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9
,9a-hexahydroazuleno[6,7-b]furan-2,8-dione"
},
{
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 "(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9
,9a-hexahydroazuleno[6,7-b]furan-2,8-dione"
},
{
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 "(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione"
},
{
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 "(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a
,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione"
},
{
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 "(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a
,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione"
},
{
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 "(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9
,9a-hexahydroazuleno[6,7-b]furan-2,8-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8
)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OSSDUQKWVVZIGP-SCGWIAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "246.125594432"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H18O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "246.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2C(CC3(C1C=CC3=O)C)C(=C)C(=O)O2"
},
{
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@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2"
},
{
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 { 434, 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 "246.125594432"
}
},
count {
heavy-atom 18,
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
}
}
}