PC-Compounds ::= {
{
id {
id cid 70165460
},
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,
51,
52,
53
},
element {
s,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
28,
28,
28
},
aid2 {
16,
21,
14,
27,
11,
12,
13,
8,
14,
41,
24,
27,
50,
8,
9,
10,
29,
11,
30,
12,
31,
32,
13,
33,
34,
35,
36,
37,
38,
39,
40,
15,
16,
17,
18,
19,
42,
20,
43,
20,
44,
45,
22,
23,
24,
46,
25,
47,
26,
26,
48,
49,
28,
51,
52,
53
},
order {
single,
single,
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,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 11,
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,
51,
52,
53
},
conformers {
{
x {
{ 56742, 10, -4 },
{ 6899, 10, -3 },
{ 3673, 10, -3 },
{ 86532, 10, -4 },
{ 64507, 10, -4 },
{ 32247, 10, -4 },
{ 83944, 10, -4 },
{ 74166, 10, -4 },
{ 70217, 10, -4 },
{ 97934, 10, -4 },
{ 82826, 10, -4 },
{ 66797, 10, -4 },
{ 100522, 10, -4 },
{ 61919, 10, -4 },
{ 5226, 10, -3 },
{ 49671, 10, -4 },
{ 45188, 10, -4 },
{ 40012, 10, -4 },
{ 35529, 10, -4 },
{ 32941, 10, -4 },
{ 54154, 10, -4 },
{ 44495, 10, -4 },
{ 61225, 10, -4 },
{ 41907, 10, -4 },
{ 58637, 10, -4 },
{ 48978, 10, -4 },
{ 29659, 10, -4 },
{ 2, 10, 0 },
{ 84125, 10, -4 },
{ 73357, 10, -4 },
{ 64433, 10, -4 },
{ 72562, 10, -4 },
{ 95984, 10, -4 },
{ 103873, 10, -4 },
{ 88644, 10, -4 },
{ 80194, 10, -4 },
{ 64854, 10, -4 },
{ 60939, 10, -4 },
{ 106461, 10, -4 },
{ 102471, 10, -4 },
{ 60123, 10, -4 },
{ 46793, 10, -4 },
{ 38407, 10, -4 },
{ 31145, 10, -4 },
{ 26952, 10, -4 },
{ 40111, 10, -4 },
{ 67214, 10, -4 },
{ 63021, 10, -4 },
{ 47373, 10, -4 },
{ 27863, 10, -4 },
{ 21605, 10, -4 },
{ 14011, 10, -4 },
{ 18395, 10, -4 }
},
y {
{ 7203, 10, -4 },
{ -5044, 10, -4 },
{ 48428, 10, -4 },
{ -32849, 10, -4 },
{ -21774, 10, -4 },
{ 31698, 10, -4 },
{ -42508, 10, -4 },
{ -24363, 10, -4 },
{ -48428, 10, -4 },
{ -47596, 10, -4 },
{ -19363, 10, -4 },
{ -39032, 10, -4 },
{ -37937, 10, -4 },
{ -12115, 10, -4 },
{ -9527, 10, -4 },
{ 132, 10, -4 },
{ -16598, 10, -4 },
{ 272, 10, -3 },
{ -1401, 10, -3 },
{ -4351, 10, -4 },
{ 16863, 10, -4 },
{ 19451, 10, -4 },
{ 23934, 10, -4 },
{ 2911, 10, -3 },
{ 33593, 10, -4 },
{ 36181, 10, -4 },
{ 41358, 10, -4 },
{ 43946, 10, -4 },
{ -48706, 10, -4 },
{ -18216, 10, -4 },
{ -50662, 10, -4 },
{ -54168, 10, -4 },
{ -53482, 10, -4 },
{ -49374, 10, -4 },
{ -17217, 10, -4 },
{ -13749, 10, -4 },
{ -33144, 10, -4 },
{ -41064, 10, -4 },
{ -39715, 10, -4 },
{ -32052, 10, -4 },
{ -26158, 10, -4 },
{ -22587, 10, -4 },
{ 8709, 10, -4 },
{ -18394, 10, -4 },
{ -2746, 10, -4 },
{ 15067, 10, -4 },
{ 22329, 10, -4 },
{ 37977, 10, -4 },
{ 4217, 10, -3 },
{ 27314, 10, -4 },
{ 49934, 10, -4 },
{ 4555, 10, -3 },
{ 37957, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
15,
15,
16,
17,
18,
19,
21,
21,
22,
23,
24,
25
},
aid2 {
5,
16,
17,
18,
19,
20,
20,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 564, 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 2
},
{
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 5
},
{
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 '00000371E07B30004000000000000000000000000000000000003C78
B1020000000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A
100888990864C8086032E0959194210C609600E8C9871888008E00000000200400000000000040
080000000000000000'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 "2-(3-acetamidophenyl)sulfanyl-N-[(3R)-quinuclidin-3-yl]ben
zamide"
},
{
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 "2-[(3-acetamidophenyl)thio]-N-[(3R)-1-azabicyclo[2.2.2]oct
an-3-yl]benzamide"
},
{
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 "2-(3-acetamidophenyl)sulfanyl-N-[(3R)-1-azab
icyclo[2.2.2]octan-3-yl]benzamide"
},
{
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 "2-(3-acetamidophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]o
ctan-3-yl]benzamide"
},
{
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 "2-(3-acetamidophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]o
ctan-3-yl]benzamide"
},
{
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 "2-[(3-acetamidophenyl)thio]-N-[(3R)-quinuclidin-3-yl]benza
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H25N3O2S/c1-15(26)23-17-5-4-6-18(13-17)28-21-8
-3-2-7-19(21)22(27)24-20-14-25-11-9-16(20)10-12-25/h2-8,13,16,20H,9-12,14H2,1H
3,(H,23,26)(H,24,27)/t20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LHKXJVBXJVVJPA-FQEVSTJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "395.16674822"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H25N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=CC(=CC=C1)SC2=CC=CC=C2C(=O)NC3CN4CCC3CC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=CC(=CC=C1)SC2=CC=CC=C2C(=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 "2021.05.07"
},
value fval { 867, 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 "395.16674822"
}
},
count {
heavy-atom 28,
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 -1
}
}
}