PC-Compounds ::= {
{
id {
id cid 11243536
},
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
},
element {
cl,
cl,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
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,
14,
15,
15,
16,
16,
17,
17,
18,
18
},
aid2 {
19,
37,
13,
10,
11,
12,
7,
13,
32,
7,
8,
9,
20,
10,
21,
11,
22,
23,
12,
24,
25,
26,
27,
28,
29,
30,
31,
14,
15,
16,
17,
33,
18,
34,
19,
35,
19,
36
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 10,
bottom 6,
below 21,
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
},
conformers {
{
x {
{ 0, 10, 0 },
{ 3659, 10, -3 },
{ 45708, 10, -4 },
{ 63251, 10, -4 },
{ 41225, 10, -4 },
{ 60662, 10, -4 },
{ 50884, 10, -4 },
{ 46935, 10, -4 },
{ 74652, 10, -4 },
{ 59545, 10, -4 },
{ 43515, 10, -4 },
{ 7724, 10, -3 },
{ 38637, 10, -4 },
{ 28978, 10, -4 },
{ 2639, 10, -3 },
{ 21907, 10, -4 },
{ 1673, 10, -3 },
{ 12247, 10, -4 },
{ 9659, 10, -4 },
{ 60843, 10, -4 },
{ 50075, 10, -4 },
{ 41152, 10, -4 },
{ 4928, 10, -3 },
{ 72702, 10, -4 },
{ 80592, 10, -4 },
{ 65362, 10, -4 },
{ 56913, 10, -4 },
{ 41572, 10, -4 },
{ 37658, 10, -4 },
{ 8318, 10, -3 },
{ 79189, 10, -4 },
{ 36841, 10, -4 },
{ 30774, 10, -4 },
{ 23511, 10, -4 },
{ 15126, 10, -4 },
{ 7863, 10, -4 },
{ 4659, 10, -3 }
},
y {
{ 52406, 10, -4 },
{ 86877, 10, -4 },
{ 49124, 10, -4 },
{ 21319, 10, -4 },
{ 32394, 10, -4 },
{ 1166, 10, -3 },
{ 29805, 10, -4 },
{ 574, 10, -3 },
{ 6572, 10, -4 },
{ 34805, 10, -4 },
{ 15136, 10, -4 },
{ 16231, 10, -4 },
{ 42053, 10, -4 },
{ 44641, 10, -4 },
{ 543, 10, -2 },
{ 3757, 10, -3 },
{ 56889, 10, -4 },
{ 40158, 10, -4 },
{ 49818, 10, -4 },
{ 5462, 10, -4 },
{ 35952, 10, -4 },
{ 3507, 10, -4 },
{ 0, 10, 0 },
{ 686, 10, -4 },
{ 4794, 10, -4 },
{ 36951, 10, -4 },
{ 40419, 10, -4 },
{ 21024, 10, -4 },
{ 13105, 10, -4 },
{ 14453, 10, -4 },
{ 22116, 10, -4 },
{ 2801, 10, -3 },
{ 58684, 10, -4 },
{ 31581, 10, -4 },
{ 62877, 10, -4 },
{ 35774, 10, -4 },
{ 86877, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
14,
14,
15,
16,
17,
18
},
aid2 {
5,
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
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 { 307, 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 2
},
{
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 2
},
{
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 '00000371E07320000600000000000000000000000000000000003C58
B1000000000000010000001E02100000000D2AC19824300083C000008802215210008200002405
000888810806C80860328197119421086096008889871888008E04000000000000000800000000
000000000000000000'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 "4-chloro-N-[(3R)-quinuclidin-3-yl]benzamide;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 "N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide;h
ydrochloride"
},
{
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]-4-chl
orobenzamide;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 "N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide;h
ydrochloride"
},
{
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]-4-chloranyl-benzami
de;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 "4-chloro-N-[(3R)-quinuclidin-3-yl]benzamide;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/C14H17ClN2O.ClH/c15-12-3-1-11(2-4-12)14(18)16-13-
9-17-7-5-10(13)6-8-17;/h1-4,10,13H,5-9H2,(H,16,18);1H/t13-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HSEQUIRZHDYOIX-ZOWNYOTGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "300.0796186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H18Cl2N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "301.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CCC1C(C2)NC(=O)C3=CC=C(C=C3)Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(C=C3)Cl.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 { 323, 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 "300.0796186"
}
},
count {
heavy-atom 19,
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 2,
tautomers -1
}
}
}