PC-Compounds ::= {
{
id {
id cid 5953
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
23,
24,
24,
24
},
aid2 {
12,
38,
22,
24,
6,
10,
11,
18,
20,
7,
8,
9,
25,
7,
12,
26,
27,
28,
10,
13,
29,
11,
30,
31,
32,
33,
34,
35,
14,
36,
15,
37,
16,
17,
39,
40,
18,
19,
20,
41,
21,
22,
42,
43,
23,
44,
23,
45,
46,
47,
48
},
order {
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 5,
above 7,
top 8,
bottom 9,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 12,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 13,
bottom 10,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 14,
bottom 6,
below 36,
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 5532, 10, -3 },
{ 2868, 10, -3 },
{ 77389, 10, -4 },
{ 63981, 10, -4 },
{ 82389, 10, -4 },
{ 72641, 10, -4 },
{ 823, 10, -2 },
{ 61726, 10, -4 },
{ 94585, 10, -4 },
{ 62598, 10, -4 },
{ 89585, 10, -4 },
{ 63981, 10, -4 },
{ 51878, 10, -4 },
{ 63981, 10, -4 },
{ 4545, 10, -3 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 8065, 10, -3 },
{ 79939, 10, -4 },
{ 81211, 10, -4 },
{ 88474, 10, -4 },
{ 62137, 10, -4 },
{ 97991, 10, -4 },
{ 99862, 10, -4 },
{ 63377, 10, -4 },
{ 56433, 10, -4 },
{ 94862, 10, -4 },
{ 86179, 10, -4 },
{ 63981, 10, -4 },
{ 49757, 10, -4 },
{ 49951, 10, -4 },
{ 47571, 10, -4 },
{ 39345, 10, -4 },
{ 7801, 10, -3 },
{ 46453, 10, -4 },
{ 7801, 10, -3 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 }
},
y {
{ 3376, 10, -4 },
{ -11382, 10, -4 },
{ 23435, 10, -4 },
{ -31624, 10, -4 },
{ 14774, 10, -4 },
{ 3376, 10, -4 },
{ 788, 10, -4 },
{ 15638, 10, -4 },
{ 2331, 10, -3 },
{ 256, 10, -2 },
{ 3197, 10, -3 },
{ -1624, 10, -4 },
{ 13902, 10, -4 },
{ -11624, 10, -4 },
{ 21563, 10, -4 },
{ -16624, 10, -4 },
{ -16624, 10, -4 },
{ -26624, 10, -4 },
{ -11277, 10, -4 },
{ -26624, 10, -4 },
{ -3197, 10, -3 },
{ -16415, 10, -4 },
{ -26832, 10, -4 },
{ -16349, 10, -4 },
{ 20725, 10, -4 },
{ 7734, 10, -4 },
{ -5315, 10, -4 },
{ 222, 10, -4 },
{ 9452, 10, -4 },
{ 18129, 10, -4 },
{ 26564, 10, -4 },
{ 31751, 10, -4 },
{ 2626, 10, -3 },
{ 35225, 10, -4 },
{ 37151, 10, -4 },
{ 4576, 10, -4 },
{ 8076, 10, -4 },
{ 277, 10, -4 },
{ 27389, 10, -4 },
{ 20487, 10, -4 },
{ -13524, 10, -4 },
{ -5077, 10, -4 },
{ -29724, 10, -4 },
{ -3817, 10, -3 },
{ -29952, 10, -4 },
{ -10967, 10, -4 },
{ -19428, 10, -4 },
{ -2173, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
8,
12,
14,
14,
16,
16,
17,
18,
19,
21,
22
},
aid2 {
18,
20,
9,
26,
13,
1,
16,
17,
18,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 1
},
{
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 '00000371E07B30000000000000000000000000000000000000003C58
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 "(S)-(6-methoxy-4-quinolyl)-[(2R,5R)-5-vinylquinuclidin-2-y
l]methanol"
},
{
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 "(S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-m
ethoxy-4-quinolinyl)methanol"
},
{
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 "(S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2
.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol"
},
{
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 "(S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-m
ethoxyquinolin-4-yl)methanol"
},
{
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 "(S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-m
ethoxyquinolin-4-yl)methanol"
},
{
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 "(S)-(6-methoxy-4-quinolyl)-[(2R,5R)-5-vinylquinuclidin-2-y
l]methanol"
},
{
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/c1-3-13-12-22-9-7-14(13)10-19(22)20(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/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 "LOUPRKONTZGTKE-NBGVHYBESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "324.183778013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H24N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "324.4"
},
{
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"
},
{
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]3CC4CCN3C[C@@H]4C=C)O"
},
{
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 "324.183778013"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}