PC-Compounds ::= {
{
id {
id cid 52997364
},
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
},
element {
cl,
o,
n,
n,
n,
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,
2,
3,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
20,
21,
21,
21
},
aid2 {
43,
4,
34,
9,
10,
12,
11,
19,
20,
21,
7,
8,
11,
22,
9,
23,
24,
10,
25,
26,
27,
28,
29,
30,
12,
13,
14,
31,
15,
16,
17,
32,
18,
33,
19,
35,
19,
36,
37,
38,
39,
40,
41,
42
},
order {
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 2,
right 11,
rtop 6,
rbottom 12,
parity same,
type planar
},
planar {
left 12,
ltop 3,
lbottom 11,
right 13,
rtop 14,
rbottom 31,
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
},
conformers {
{
x {
{ 85909, 10, -4 },
{ 56903, 10, -4 },
{ 23005, 10, -4 },
{ 48243, 10, -4 },
{ 21994, 10, -4 },
{ 25593, 10, -4 },
{ 5858, 10, -4 },
{ 21887, 10, -4 },
{ 9278, 10, -4 },
{ 13227, 10, -4 },
{ 39582, 10, -4 },
{ 36994, 10, -4 },
{ 41994, 10, -4 },
{ 36994, 10, -4 },
{ 26994, 10, -4 },
{ 41994, 10, -4 },
{ 21994, 10, -4 },
{ 36994, 10, -4 },
{ 26994, 10, -4 },
{ 26994, 10, -4 },
{ 11994, 10, -4 },
{ 25453, 10, -4 },
{ 3915, 10, -4 },
{ 0, 10, 0 },
{ 27704, 10, -4 },
{ 19255, 10, -4 },
{ 3494, 10, -4 },
{ 11622, 10, -4 },
{ 1018, 10, -3 },
{ 7798, 10, -4 },
{ 48194, 10, -4 },
{ 23894, 10, -4 },
{ 48194, 10, -4 },
{ 62272, 10, -4 },
{ 15794, 10, -4 },
{ 40094, 10, -4 },
{ 21625, 10, -4 },
{ 30094, 10, -4 },
{ 32364, 10, -4 },
{ 11994, 10, -4 },
{ 5794, 10, -4 },
{ 11994, 10, -4 },
{ 95909, 10, -4 }
},
y {
{ 42635, 10, -4 },
{ 6699, 10, -3 },
{ 62419, 10, -4 },
{ 7199, 10, -3 },
{ 1403, 10, -3 },
{ 72078, 10, -4 },
{ 65896, 10, -4 },
{ 85565, 10, -4 },
{ 56499, 10, -4 },
{ 80565, 10, -4 },
{ 6699, 10, -3 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 6588, 10, -3 },
{ 71784, 10, -4 },
{ 63864, 10, -4 },
{ 8771, 10, -3 },
{ 91178, 10, -4 },
{ 54266, 10, -4 },
{ 50759, 10, -4 },
{ 85964, 10, -4 },
{ 7757, 10, -3 },
{ 48671, 10, -4 },
{ 4538, 10, -3 },
{ 3135, 10, -3 },
{ 7009, 10, -3 },
{ 3135, 10, -3 },
{ 1732, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 2023, 10, -3 },
{ 1403, 10, -3 },
{ 783, 10, -3 },
{ 42635, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
16,
17,
18
},
aid2 {
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 { 4, 10, 2 }
},
{
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 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 '00000371E07B20000400000000000000000000000000000000003C58
B1000000000000010000001C00040800000D08C1180432C083100000A003246240008200002102
00088800386498082022C09191842008608000C8C8071080000E08000000000000001000000000
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 "(2Z)-2-[[4-(dimethylamino)phenyl]methylene]quinuclidin-3-o
ne oxime;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 "(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-azabicyclo
[2.2.2]octan-3-one oxime;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 "(NZ)-N-[(2Z)-2-[[4-(dimethylam
ino)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine;hydro
chloride"
},
{
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 "(NZ)-N-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-az
abicyclo[2.2.2]octan-3-ylidene]hydroxylamine;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 "(NZ)-N-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-az
abicyclo[2.2.2]octan-3-ylidene]hydroxylamine;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 "(2Z)-2-[4-(dimethylamino)benzylidene]quinuclidin-3-one
oxime;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/C16H21N3O.ClH/c1-18(2)14-5-3-12(4-6-14)11-15-16(1
7-20)13-7-9-19(15)10-8-13;/h3-6,11,13,20H,7-10H2,1-2H3;1H/b15-11-,17-16-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZUZUCJMVKCPEEI-INFQSNGBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "307.1451400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H22ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "307.82"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C=C2C(=NO)C3CCN2CC3.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)/C=C\2/C(=N\O)/C3CCN2CC3.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 { 391, 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 "307.1451400"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}