PC-Compounds ::= {
{
id {
id cid 161573
},
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
},
element {
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17
},
aid2 {
5,
15,
15,
4,
6,
8,
12,
5,
10,
7,
18,
9,
19,
20,
9,
14,
21,
11,
22,
23,
24,
25,
13,
16,
13,
26,
27,
28,
29,
30,
31,
32,
15,
17,
33,
34,
35,
36,
37
},
order {
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 6,
bottom 8,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 14,
below 21,
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
},
conformers {
{
x {
{ 35836, 10, -4 },
{ 2, 10, 0 },
{ 62619, 10, -4 },
{ 53958, 10, -4 },
{ 45298, 10, -4 },
{ 62619, 10, -4 },
{ 45298, 10, -4 },
{ 71719, 10, -4 },
{ 53958, 10, -4 },
{ 53798, 10, -4 },
{ 71799, 10, -4 },
{ 71279, 10, -4 },
{ 62778, 10, -4 },
{ 35836, 10, -4 },
{ 3, 10, 0 },
{ 4508, 10, -3 },
{ 32729, 10, -4 },
{ 44399, 10, -4 },
{ 64739, 10, -4 },
{ 68725, 10, -4 },
{ 44399, 10, -4 },
{ 73764, 10, -4 },
{ 77835, 10, -4 },
{ 49973, 10, -4 },
{ 57944, 10, -4 },
{ 77899, 10, -4 },
{ 73935, 10, -4 },
{ 68179, 10, -4 },
{ 76648, 10, -4 },
{ 74379, 10, -4 },
{ 66751, 10, -4 },
{ 58769, 10, -4 },
{ 48118, 10, -4 },
{ 39676, 10, -4 },
{ 42043, 10, -4 },
{ 26663, 10, -4 },
{ 3687, 10, -3 }
},
y {
{ 3977, 10, -4 },
{ -407, 10, -3 },
{ 93, 10, -3 },
{ 593, 10, -3 },
{ 93, 10, -3 },
{ -907, 10, -3 },
{ -907, 10, -3 },
{ 5998, 10, -4 },
{ -1407, 10, -3 },
{ 16345, 10, -4 },
{ 16414, 10, -4 },
{ -407, 10, -3 },
{ 21623, 10, -4 },
{ -12117, 10, -4 },
{ -407, 10, -3 },
{ 21245, 10, -4 },
{ -21623, 10, -4 },
{ 9382, 10, -4 },
{ -14896, 10, -4 },
{ -7993, 10, -4 },
{ -17522, 10, -4 },
{ 146, 10, -4 },
{ 7012, 10, -4 },
{ -1882, 10, -3 },
{ -1882, 10, -3 },
{ 15306, 10, -4 },
{ 22235, 10, -4 },
{ -9439, 10, -4 },
{ -717, 10, -3 },
{ 1299, 10, -4 },
{ 26382, 10, -4 },
{ 26352, 10, -4 },
{ 26649, 10, -4 },
{ 24282, 10, -4 },
{ 1584, 10, -3 },
{ -22901, 10, -4 },
{ -26237, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down
},
aid1 {
3,
5,
7
},
aid2 {
12,
18,
21
}
}
}
}
}
},
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 { 432, 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 2
},
{
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 '00000371E07030000000000000000000000000000001200000003040
00000000000048800000001A00000000000F14A08002020800000400880200D208000000002000
0000080100004800041200210002100004C0000820838AC8F08F00000000000000008000020000
100000000000000000'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,5aR,9bR)-5a,9-dimethyl-3-methylene-4,5,6,7,8,9b-hexah
ydro-3aH-benzo[g]benzofuran-2-one"
},
{
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,5aR,9bR)-5a,9-dimethyl-3-methylene-4,5,6,7,8,9b-hexah
ydro-3aH-benzo[g]benzofuran-2-one"
},
{
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,5aR,9bR)-5<
I>a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one"
},
{
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,5aR,9bR)-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hex
ahydro-3aH-benzo[g][1]benzofuran-2-one"
},
{
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,5aR,9bR)-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hex
ahydro-3aH-benzo[g][1]benzofuran-2-one"
},
{
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,5aR,9bR)-5a,9-dimethyl-3-methylene-4,5,6,7,8,9b-hexah
ydro-3aH-benzo[g]benzofuran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(
11)12(9)15/h11,13H,2,4-8H2,1,3H3/t11-,13+,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PJPHIAMRKUNVSU-NJZAAPMLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 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 "232.146329876"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H20O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "232.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2C3C(CCC2(CCC1)C)C(=C)C(=O)O3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2[C@H]3[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O3"
},
{
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 { 263, 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 "232.146329876"
}
},
count {
heavy-atom 17,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}