PC-Compounds ::= {
{
id {
id cid 107166
},
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
},
element {
o,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17
},
aid2 {
5,
14,
3,
4,
8,
13,
6,
7,
18,
5,
10,
19,
9,
15,
11,
16,
17,
9,
20,
21,
12,
22,
23,
24,
25,
14,
26,
27,
12,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 4,
bottom 8,
below 13,
parity any,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 6,
bottom 7,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 5,
bottom 10,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 9,
below 15,
parity any,
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
},
conformers {
{
x {
{ 25836, 10, -4 },
{ 43958, 10, -4 },
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 35298, 10, -4 },
{ 61719, 10, -4 },
{ 52619, 10, -4 },
{ 43798, 10, -4 },
{ 43958, 10, -4 },
{ 25836, 10, -4 },
{ 61799, 10, -4 },
{ 52778, 10, -4 },
{ 35298, 10, -4 },
{ 2, 10, 0 },
{ 35298, 10, -4 },
{ 71718, 10, -4 },
{ 66618, 10, -4 },
{ 57964, 10, -4 },
{ 40668, 10, -4 },
{ 54739, 10, -4 },
{ 58725, 10, -4 },
{ 41618, 10, -4 },
{ 37706, 10, -4 },
{ 39973, 10, -4 },
{ 47944, 10, -4 },
{ 28346, 10, -4 },
{ 20462, 10, -4 },
{ 67899, 10, -4 },
{ 63935, 10, -4 },
{ 56751, 10, -4 },
{ 48769, 10, -4 },
{ 38398, 10, -4 },
{ 29929, 10, -4 },
{ 32198, 10, -4 },
{ 15391, 10, -4 },
{ 15391, 10, -4 },
{ 29098, 10, -4 },
{ 35298, 10, -4 },
{ 41498, 10, -4 },
{ 71646, 10, -4 },
{ 77918, 10, -4 },
{ 7179, 10, -3 },
{ 61213, 10, -4 },
{ 69656, 10, -4 },
{ 72023, 10, -4 }
},
y {
{ -13394, 10, -4 },
{ 4654, 10, -4 },
{ -346, 10, -4 },
{ -346, 10, -4 },
{ -10346, 10, -4 },
{ 4722, 10, -4 },
{ -10346, 10, -4 },
{ 15069, 10, -4 },
{ -15346, 10, -4 },
{ 2701, 10, -4 },
{ 15138, 10, -4 },
{ 20346, 10, -4 },
{ 9654, 10, -4 },
{ -5346, 10, -4 },
{ -20346, 10, -4 },
{ 4607, 10, -4 },
{ -3995, 10, -4 },
{ -3488, 10, -4 },
{ -3446, 10, -4 },
{ -16172, 10, -4 },
{ -927, 10, -3 },
{ 20873, 10, -4 },
{ 13914, 10, -4 },
{ -20096, 10, -4 },
{ -20096, 10, -4 },
{ 837, 10, -3 },
{ 5793, 10, -4 },
{ 1403, 10, -3 },
{ 20959, 10, -4 },
{ 25106, 10, -4 },
{ 25075, 10, -4 },
{ 15023, 10, -4 },
{ 12754, 10, -4 },
{ 4284, 10, -4 },
{ -1199, 10, -4 },
{ -9494, 10, -4 },
{ -20346, 10, -4 },
{ -26546, 10, -4 },
{ -20346, 10, -4 },
{ -1593, 10, -4 },
{ 4535, 10, -4 },
{ 10806, 10, -4 },
{ -7033, 10, -4 },
{ -94, 10, -2 },
{ -958, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy
},
aid1 {
2,
3,
4,
5
},
aid2 {
13,
7,
10,
15
}
}
}
}
}
},
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 { 322, 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 1
},
{
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 '00000371E07820000000000000000000000000000001200000003060
00000000000048C00000001A00000000000F44A080020200000004000000000000000000000000
0000000000000000000200000002000004000000000180C0F00F8000000000000000C000060000
300000000000000000'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 "3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo
[e]benzofuran"
},
{
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 "3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo
[e]benzofuran"
},
{
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 "3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,
9b-octahydro-1H-benzo[e][1]benzofuran"
},
{
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 "3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo
[e][1]benzofuran"
},
{
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 "3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo
[e][1]benzofuran"
},
{
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 "3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo
[e]benzofuran"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)
7-11-17-16/h12-13H,5-11H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YPZUZOLGGMJZJO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 47, 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 "236.214015512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H28O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "236.39"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CCCC2(C1CCC3(C2CCO3)C)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 "CC1(CCCC2(C1CCC3(C2CCO3)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 "2021.10.14"
},
value fval { 92, 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 "236.214015512"
}
},
count {
heavy-atom 17,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}