PC-Compounds ::= {
{
id {
id cid 69926246
},
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,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
28,
28,
28
},
aid2 {
20,
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,
42,
19,
43,
20,
44,
20,
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,
double,
single,
single,
single,
double,
single,
double,
single,
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 },
{ 10245, 10, -3 },
{ 3673, 10, -3 },
{ 119993, 10, -4 },
{ 97968, 10, -4 },
{ 32247, 10, -4 },
{ 117405, 10, -4 },
{ 107627, 10, -4 },
{ 103678, 10, -4 },
{ 131394, 10, -4 },
{ 116287, 10, -4 },
{ 100258, 10, -4 },
{ 133982, 10, -4 },
{ 95379, 10, -4 },
{ 8572, 10, -3 },
{ 83132, 10, -4 },
{ 78649, 10, -4 },
{ 73473, 10, -4 },
{ 6899, 10, -3 },
{ 66402, 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 },
{ 117586, 10, -4 },
{ 106818, 10, -4 },
{ 97894, 10, -4 },
{ 106022, 10, -4 },
{ 129445, 10, -4 },
{ 137334, 10, -4 },
{ 122104, 10, -4 },
{ 113655, 10, -4 },
{ 98315, 10, -4 },
{ 944, 10, -2 },
{ 139922, 10, -4 },
{ 135932, 10, -4 },
{ 93584, 10, -4 },
{ 87516, 10, -4 },
{ 80254, 10, -4 },
{ 71868, 10, -4 },
{ 64606, 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 {
{ 272, 10, -3 },
{ -561, 10, -4 },
{ 43946, 10, -4 },
{ -28366, 10, -4 },
{ -17292, 10, -4 },
{ 27215, 10, -4 },
{ -38025, 10, -4 },
{ -1988, 10, -3 },
{ -43946, 10, -4 },
{ -43114, 10, -4 },
{ -1488, 10, -3 },
{ -34549, 10, -4 },
{ -33454, 10, -4 },
{ -7632, 10, -4 },
{ -5044, 10, -4 },
{ 4615, 10, -4 },
{ -12115, 10, -4 },
{ 7203, 10, -4 },
{ -9527, 10, -4 },
{ 132, 10, -4 },
{ 1238, 10, -3 },
{ 14968, 10, -4 },
{ 19451, 10, -4 },
{ 24627, 10, -4 },
{ 2911, 10, -3 },
{ 31698, 10, -4 },
{ 36875, 10, -4 },
{ 39463, 10, -4 },
{ -44223, 10, -4 },
{ -13733, 10, -4 },
{ -46179, 10, -4 },
{ -49685, 10, -4 },
{ -48999, 10, -4 },
{ -44891, 10, -4 },
{ -12734, 10, -4 },
{ -9266, 10, -4 },
{ -28661, 10, -4 },
{ -36581, 10, -4 },
{ -35232, 10, -4 },
{ -27569, 10, -4 },
{ -21676, 10, -4 },
{ 8999, 10, -4 },
{ -18104, 10, -4 },
{ 13192, 10, -4 },
{ -13911, 10, -4 },
{ 10584, 10, -4 },
{ 17846, 10, -4 },
{ 33494, 10, -4 },
{ 37687, 10, -4 },
{ 22831, 10, -4 },
{ 45451, 10, -4 },
{ 41067, 10, -4 },
{ 33474, 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 "2021.10.14"
},
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 { 556, 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 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 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 "2021.10.14"
},
value binary '00000371E07B30004000000000000000000000000000000000003C78
B1020000000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A
100888990864C8086032E0959194210C609600E8C9871888008E10000000200000002000000040
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-(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 "2021.10.14"
},
value sval "4-[(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 "2021.10.14"
},
value sval "4-(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 "2021.10.14"
},
value sval "4-(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 "2021.10.14"
},
value sval "4-(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 "2021.10.14"
},
value sval "4-[(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 "2021.10.14"
},
value sval "InChI=1S/C22H25N3O2S/c1-15(26)23-18-3-2-4-20(13-18)28-19-7
-5-17(6-8-19)22(27)24-21-14-25-11-9-16(21)10-12-25/h2-8,13,16,21H,9-12,14H2,1H
3,(H,23,26)(H,24,27)/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DTYHRDCZDRMJKR-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 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 "395.16674822"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H25N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC1=CC(=CC=C1)SC2=CC=C(C=C2)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 "CC(=O)NC1=CC(=CC=C1)SC2=CC=C(C=C2)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 { 867, 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 "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
}
}
}