PC-Compounds ::= {
{
id {
id cid 16727410
},
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 {
o,
o,
n,
n,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
15,
18,
23,
8,
11,
12,
7,
15,
41,
17,
21,
7,
9,
10,
28,
8,
29,
13,
30,
11,
31,
32,
12,
33,
34,
35,
36,
37,
38,
14,
39,
40,
16,
17,
18,
19,
42,
43,
20,
21,
44,
22,
45,
46,
23,
24,
25,
26,
47,
27,
48,
27,
49,
50
},
order {
double,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 6,
bottom 8,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 13,
bottom 7,
below 30,
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,
49,
50
},
conformers {
{
x {
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 9176, 10, -3 },
{ 67619, 10, -4 },
{ 10201, 10, -3 },
{ 9176, 10, -3 },
{ 77619, 10, -4 },
{ 8469, 10, -3 },
{ 80033, 10, -4 },
{ 10659, 10, -3 },
{ 74297, 10, -4 },
{ 10659, 10, -3 },
{ 8469, 10, -3 },
{ 9335, 10, -3 },
{ 62619, 10, -4 },
{ 10201, 10, -3 },
{ 9335, 10, -3 },
{ 52619, 10, -4 },
{ 110671, 10, -4 },
{ 46783, 10, -4 },
{ 110671, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 93539, 10, -4 },
{ 75246, 10, -4 },
{ 90674, 10, -4 },
{ 75024, 10, -4 },
{ 83783, 10, -4 },
{ 10623, 10, -3 },
{ 112787, 10, -4 },
{ 70897, 10, -4 },
{ 69165, 10, -4 },
{ 112787, 10, -4 },
{ 106949, 10, -4 },
{ 82569, 10, -4 },
{ 78584, 10, -4 },
{ 64519, 10, -4 },
{ 10201, 10, -3 },
{ 87981, 10, -4 },
{ 11604, 10, -3 },
{ 48709, 10, -4 },
{ 11604, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 10919, 10, -4 },
{ -5789, 10, -4 },
{ -11398, 10, -4 },
{ -6402, 10, -4 },
{ 3067, 10, -3 },
{ -21398, 10, -4 },
{ -6402, 10, -4 },
{ 67, 10, -3 },
{ -3067, 10, -3 },
{ -22692, 10, -4 },
{ -22478, 10, -4 },
{ -12692, 10, -4 },
{ 1067, 10, -3 },
{ 1567, 10, -3 },
{ 2259, 10, -4 },
{ 1067, 10, -3 },
{ 2567, 10, -3 },
{ 2259, 10, -4 },
{ 1567, 10, -3 },
{ 10306, 10, -4 },
{ 2567, 10, -3 },
{ 7259, 10, -4 },
{ -2741, 10, -4 },
{ 12259, 10, -4 },
{ -7741, 10, -4 },
{ 7259, 10, -4 },
{ -2741, 10, -4 },
{ -27338, 10, -4 },
{ -674, 10, -4 },
{ 2293, 10, -4 },
{ -34323, 10, -4 },
{ -35607, 10, -4 },
{ -28882, 10, -4 },
{ -22872, 10, -4 },
{ -17294, 10, -4 },
{ -25957, 10, -4 },
{ -12872, 10, -4 },
{ -6503, 10, -4 },
{ 16496, 10, -4 },
{ 9593, 10, -4 },
{ -11771, 10, -4 },
{ 447, 10, -3 },
{ 2877, 10, -3 },
{ 1257, 10, -3 },
{ 16199, 10, -4 },
{ 2877, 10, -3 },
{ 18459, 10, -4 },
{ -13941, 10, -4 },
{ 10359, 10, -4 },
{ -5841, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
7,
8,
14,
14,
16,
18,
19,
20,
22,
22,
23,
24,
25,
26
},
aid2 {
18,
23,
17,
21,
4,
13,
16,
17,
19,
20,
21,
22,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 534, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000001200000003C58
B162000000004801FC00001E00100000000D2CC19A043C86D3C81440A802B17754028288203522
2008D8A1FE6CD80E66F2C4B5BF973928E4D611D8E98798DFE2EE00000000000800000000000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2S,3S)-2-(3-pyridylmethyl)quinuclidin-3-yl]benzofuran-
2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2S,3S)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]octan-
3-yl]-2-benzofurancarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-a
zabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan
-3-yl]-1-benzofuran-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan
-3-yl]-1-benzofuran-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2S,3S)-2-(3-pyridylmethyl)quinuclidin-3-yl]coumarilami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24
-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,1
0-12H2,(H,24,26)/t18-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OXKRFEWMSWPKKV-RXVVDRJESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.17902698"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2CCC1C(C2CC3=CN=CC=C3)NC(=O)C4=CC5=CC=CC=C5O4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2CCC1[C@@H]([C@@H]2CC3=CN=CC=C3)NC(=O)C4=CC5=CC=CC=C5O4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 584, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.17902698"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}