PC-Compounds ::= {
{
id {
id cid 91558
},
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 {
cl,
o,
o,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
25
},
aid2 {
50,
13,
39,
23,
25,
7,
11,
12,
19,
21,
8,
9,
10,
26,
8,
13,
27,
28,
29,
11,
14,
30,
12,
31,
32,
33,
34,
35,
36,
15,
37,
16,
38,
17,
18,
40,
41,
19,
20,
21,
42,
22,
23,
43,
44,
24,
45,
24,
46,
47,
48,
49
},
order {
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 8,
top 9,
bottom 10,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 8,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 14,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 7,
bottom 15,
below 37,
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,
49,
50
},
conformers {
{
x {
{ 50187, 10, -4 },
{ 40702, 10, -4 },
{ 14061, 10, -4 },
{ 64938, 10, -4 },
{ 49362, 10, -4 },
{ 73598, 10, -4 },
{ 58022, 10, -4 },
{ 67682, 10, -4 },
{ 87491, 10, -4 },
{ 67304, 10, -4 },
{ 83265, 10, -4 },
{ 58644, 10, -4 },
{ 49362, 10, -4 },
{ 96888, 10, -4 },
{ 49362, 10, -4 },
{ 104548, 10, -4 },
{ 40702, 10, -4 },
{ 58022, 10, -4 },
{ 40702, 10, -4 },
{ 31762, 10, -4 },
{ 58022, 10, -4 },
{ 31762, 10, -4 },
{ 22702, 10, -4 },
{ 22702, 10, -4 },
{ 5381, 10, -4 },
{ 8096, 10, -3 },
{ 65865, 10, -4 },
{ 66018, 10, -4 },
{ 73638, 10, -4 },
{ 87581, 10, -4 },
{ 72844, 10, -4 },
{ 64361, 10, -4 },
{ 80476, 10, -4 },
{ 88844, 10, -4 },
{ 55701, 10, -4 },
{ 53104, 10, -4 },
{ 49362, 10, -4 },
{ 97965, 10, -4 },
{ 40702, 10, -4 },
{ 103472, 10, -4 },
{ 110375, 10, -4 },
{ 63392, 10, -4 },
{ 31834, 10, -4 },
{ 63392, 10, -4 },
{ 31834, 10, -4 },
{ 17344, 10, -4 },
{ 2302, 10, -4 },
{ 0, 10, 0 },
{ 8461, 10, -4 },
{ 60187, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 70443, 10, -4 },
{ 55684, 10, -4 },
{ 826, 10, -2 },
{ 35443, 10, -4 },
{ 876, 10, -2 },
{ 70443, 10, -4 },
{ 67855, 10, -4 },
{ 82079, 10, -4 },
{ 101089, 10, -4 },
{ 73016, 10, -4 },
{ 96089, 10, -4 },
{ 65443, 10, -4 },
{ 855, 10, -2 },
{ 55443, 10, -4 },
{ 79072, 10, -4 },
{ 50443, 10, -4 },
{ 50443, 10, -4 },
{ 40443, 10, -4 },
{ 55789, 10, -4 },
{ 40443, 10, -4 },
{ 35096, 10, -4 },
{ 50651, 10, -4 },
{ 40235, 10, -4 },
{ 50718, 10, -4 },
{ 9185, 10, -3 },
{ 73721, 10, -4 },
{ 61882, 10, -4 },
{ 66133, 10, -4 },
{ 88279, 10, -4 },
{ 103873, 10, -4 },
{ 106546, 10, -4 },
{ 67479, 10, -4 },
{ 70311, 10, -4 },
{ 101546, 10, -4 },
{ 93306, 10, -4 },
{ 71643, 10, -4 },
{ 91605, 10, -4 },
{ 76643, 10, -4 },
{ 72966, 10, -4 },
{ 81192, 10, -4 },
{ 53543, 10, -4 },
{ 61989, 10, -4 },
{ 37343, 10, -4 },
{ 28896, 10, -4 },
{ 37114, 10, -4 },
{ 56099, 10, -4 },
{ 47638, 10, -4 },
{ 45336, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
9,
13,
15,
15,
17,
17,
18,
19,
20,
22,
23
},
aid2 {
19,
21,
26,
27,
14,
2,
17,
18,
19,
20,
21,
22,
23,
24,
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 { 457, 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 4
},
{
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 2
},
{
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 4
},
{
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 '00000371E07B30000400000000000000000000000000000000003C58
B1620000000000B1F000001E00000800000D3CE19E063EC6F3081600A003346744008288203122
2008D8203E6C980E36E2C4B19B84702864C011D8F807B0E0FC0E80400100000200000080020000
040000000000000000'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 "(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-
2-yl]methanol;hydrochloride"
},
{
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 "(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(
6-methoxy-4-quinolinyl)methanol;hydrochloride"
},
{
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 "(R)-[(2S,4S,5R)-5-ethenyl-1-az
abicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrochloride"
},
{
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 "(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(
6-methoxyquinolin-4-yl)methanol;hydrochloride"
},
{
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 "(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(
6-methoxyquinolin-4-yl)methanol;hydrochloride"
},
{
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 "(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-
2-yl]methanol;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)2
0(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,
12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LBSFSRMTJJPTCW-DSXUQNDKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.1604557"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H25ClN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=
C)O.Cl"
},
{
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 { 456, 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 "360.1604557"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}