PC-Compounds ::= {
{
id {
id cid 60196293
},
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 {
cl,
f,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
48,
13,
14,
15,
9,
10,
12,
16,
20,
41,
7,
8,
11,
27,
9,
28,
29,
10,
30,
31,
32,
33,
34,
35,
12,
13,
36,
37,
14,
38,
39,
19,
21,
17,
19,
18,
22,
20,
23,
40,
24,
22,
42,
43,
25,
44,
26,
45,
26,
46,
47
},
order {
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 11,
ltop 6,
lbottom 12,
right 13,
rtop 2,
rbottom 14,
parity same,
type planar
}
},
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 {
{ 58566, 10, -4 },
{ 85927, 10, -4 },
{ 6638, 10, -3 },
{ 103858, 10, -4 },
{ 31333, 10, -4 },
{ 104343, 10, -4 },
{ 11774, 10, -3 },
{ 116505, 10, -4 },
{ 110335, 10, -4 },
{ 121837, 10, -4 },
{ 89593, 10, -4 },
{ 89108, 10, -4 },
{ 82873, 10, -4 },
{ 731, 10, -2 },
{ 56607, 10, -4 },
{ 39423, 10, -4 },
{ 36333, 10, -4 },
{ 26333, 10, -4 },
{ 49577, 10, -4 },
{ 23243, 10, -4 },
{ 53388, 10, -4 },
{ 43183, 10, -4 },
{ 19483, 10, -4 },
{ 13089, 10, -4 },
{ 9278, 10, -4 },
{ 606, 10, -3 },
{ 102854, 10, -4 },
{ 121861, 10, -4 },
{ 122412, 10, -4 },
{ 121686, 10, -4 },
{ 112999, 10, -4 },
{ 105103, 10, -4 },
{ 114095, 10, -4 },
{ 124983, 10, -4 },
{ 127132, 10, -4 },
{ 82927, 10, -4 },
{ 88449, 10, -4 },
{ 67855, 10, -4 },
{ 75445, 10, -4 },
{ 51425, 10, -4 },
{ 31333, 10, -4 },
{ 57519, 10, -4 },
{ 41199, 10, -4 },
{ 21467, 10, -4 },
{ 11241, 10, -4 },
{ 5148, 10, -4 },
{ 0, 10, 0 },
{ 68566, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 75061, 10, -4 },
{ 70827, 10, -4 },
{ 46133, 10, -4 },
{ 79952, 10, -4 },
{ 56121, 10, -4 },
{ 40456, 10, -4 },
{ 64813, 10, -4 },
{ 33736, 10, -4 },
{ 56353, 10, -4 },
{ 58133, 10, -4 },
{ 48144, 10, -4 },
{ 65538, 10, -4 },
{ 63421, 10, -4 },
{ 6871, 10, -3 },
{ 74074, 10, -4 },
{ 64564, 10, -4 },
{ 64564, 10, -4 },
{ 76397, 10, -4 },
{ 74074, 10, -4 },
{ 58804, 10, -4 },
{ 56717, 10, -4 },
{ 56717, 10, -4 },
{ 76397, 10, -4 },
{ 58804, 10, -4 },
{ 6871, 10, -3 },
{ 6214, 10, -3 },
{ 35824, 10, -4 },
{ 44532, 10, -4 },
{ 6822, 10, -3 },
{ 69926, 10, -4 },
{ 30408, 10, -4 },
{ 28807, 10, -4 },
{ 5101, 10, -3 },
{ 59579, 10, -4 },
{ 48624, 10, -4 },
{ 41979, 10, -4 },
{ 60116, 10, -4 },
{ 57682, 10, -4 },
{ 82315, 10, -4 },
{ 86152, 10, -4 },
{ 5418, 10, -3 },
{ 50843, 10, -4 },
{ 50843, 10, -4 },
{ 82315, 10, -4 },
{ 5418, 10, -3 },
{ 70023, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
23,
24,
25
},
aid2 {
16,
20,
19,
21,
17,
19,
18,
22,
20,
23,
24,
22,
25,
26,
26
}
}
}
}
}
},
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 { 528, 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 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 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 '00000371E07B21000400000000000000000000000001600000003C78
B102000000005801FC00001F00100000000D0CE19E0630C6F3C99400A003246244008288202122
200899203E6C980C26E2C4B19B863828E6D019C8E80790D0F30EA0000002000200004000000400
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-[(2E)-2-fluoro-2-quinuclidin-3-ylidene-ethoxy]-9H-carbaz
ole;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 "2-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroeth
oxy]-9H-carbazole;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 "2-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fl
uoroethoxy]-9H-carbazole;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 "2-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroeth
oxy]-9H-carbazole;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 "2-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoranyl
-ethoxy]-9H-carbazole;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 "2-[(2E)-2-fluoro-2-quinuclidin-3-ylidene-ethoxy]-9H-carbaz
ole;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/C21H21FN2O.ClH/c22-19(18-12-24-9-7-14(18)8-10-24)
13-25-15-5-6-17-16-3-1-2-4-20(16)23-21(17)11-15;/h1-6,11,14,23H,7-10,12-13H2;1
H/b19-18-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JWXYVHMBPISIJQ-TVWXOORISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.1404692"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H22ClFN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CCC1C(=C(COC3=CC4=C(C=C3)C5=CC=CC=C5N4)F)C2.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(=C(/COC3=CC4=C(C=C3)C5=CC=CC=C5N4)\F)/C2.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 { 283, 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 "372.1404692"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}