PC-Compounds ::= {
{
id {
id cid 6604789
},
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
},
element {
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23
},
aid2 {
13,
14,
10,
11,
12,
7,
13,
36,
17,
18,
21,
7,
8,
9,
24,
10,
25,
11,
26,
27,
12,
28,
29,
30,
31,
32,
33,
34,
35,
14,
15,
16,
18,
17,
19,
20,
37,
22,
38,
23,
39,
40,
41,
42,
23,
43,
44
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 10,
bottom 6,
below 25,
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
},
conformers {
{
x {
{ 66353, 10, -4 },
{ 43211, 10, -4 },
{ 85373, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 83311, 10, -4 },
{ 72566, 10, -4 },
{ 97555, 10, -4 },
{ 69924, 10, -4 },
{ 80943, 10, -4 },
{ 99617, 10, -4 },
{ 66001, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 87105, 10, -4 },
{ 71426, 10, -4 },
{ 103582, 10, -4 },
{ 95927, 10, -4 },
{ 72575, 10, -4 },
{ 64269, 10, -4 },
{ 78012, 10, -4 },
{ 86636, 10, -4 },
{ 101245, 10, -4 },
{ 105644, 10, -4 },
{ 60262, 10, -4 },
{ 63742, 10, -4 },
{ 5864, 10, -3 },
{ 58819, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 43996, 10, -4 },
{ 51815, 10, -4 },
{ 55783, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -6765, 10, -4 },
{ 6059, 10, -4 },
{ 20051, 10, -4 },
{ 10183, 10, -4 },
{ -26984, 10, -4 },
{ 29836, 10, -4 },
{ 12245, 10, -4 },
{ 3416, 10, -3 },
{ 36489, 10, -4 },
{ 6784, 10, -4 },
{ 24375, 10, -4 },
{ 27291, 10, -4 },
{ 678, 10, -4 },
{ -1384, 10, -4 },
{ -1089, 10, -3 },
{ -13937, 10, -4 },
{ -23937, 10, -4 },
{ -18937, 10, -4 },
{ -8937, 10, -4 },
{ -28937, 10, -4 },
{ -36489, 10, -4 },
{ -13937, 10, -4 },
{ -23937, 10, -4 },
{ 24933, 10, -4 },
{ 6151, 10, -4 },
{ 35614, 10, -4 },
{ 40142, 10, -4 },
{ 42094, 10, -4 },
{ 39032, 10, -4 },
{ 1321, 10, -4 },
{ 4328, 10, -4 },
{ 18393, 10, -4 },
{ 25829, 10, -4 },
{ 29637, 10, -4 },
{ 21517, 10, -4 },
{ 14798, 10, -4 },
{ -18937, 10, -4 },
{ -2737, 10, -4 },
{ -35137, 10, -4 },
{ -38416, 10, -4 },
{ -42383, 10, -4 },
{ -34563, 10, -4 },
{ -10837, 10, -4 },
{ -27037, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
15,
15,
16,
16,
17,
19,
20,
22
},
aid2 {
17,
18,
4,
16,
18,
17,
19,
20,
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 { 487, 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 3
},
{
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 3
},
{
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 '00000371E07B30000000000000000000000000000001600000003C58
B100000000005801F000001E00100000000D2CC19E043EC0F3CC1000A803B57754008280203502
2008D8A1B864D80860FAC095B1942188609600C8C9C71C89C09E80000000000200000000000000
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 "2-(1-methylindol-3-yl)-2-oxo-N-[(3R)-quinuclidin-3-yl]acet
amide"
},
{
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 "N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methyl-3-indol
yl)-2-oxoacetamide"
},
{
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 "N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-
methylindol-3-yl)-2-oxoacetamide"
},
{
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 "N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methylindol-3-
yl)-2-oxoacetamide"
},
{
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 "N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methylindol-3-
yl)-2-oxidanylidene-ethanamide"
},
{
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 "2-keto-2-(1-methylindol-3-yl)-N-[(3R)-quinuclidin-3-yl]ace
tamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H21N3O2/c1-20-10-14(13-4-2-3-5-16(13)20)17(22)
18(23)19-15-11-21-8-6-12(15)7-9-21/h2-5,10,12,15H,6-9,11H2,1H3,(H,19,23)/t15-/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZNAPADWWBWFMCQ-HNNXBMFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 18, 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 "311.16337692"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H21N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C=C(C2=CC=CC=C21)C(=O)C(=O)NC3CN4CCC3CC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C=C(C2=CC=CC=C21)C(=O)C(=O)N[C@H]3CN4CCC3CC4"
},
{
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 { 543, 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 "311.16337692"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}