PC-Compounds ::= {
{
id {
id cid 69926984
},
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,
54,
55,
56
},
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,
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,
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,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
29,
29,
29
},
aid2 {
21,
22,
15,
28,
9,
12,
13,
8,
15,
44,
25,
28,
53,
8,
10,
11,
30,
9,
31,
14,
32,
12,
33,
34,
13,
35,
36,
37,
38,
39,
40,
41,
42,
43,
16,
17,
18,
19,
45,
20,
46,
21,
47,
21,
48,
23,
24,
25,
49,
26,
50,
27,
27,
51,
52,
29,
54,
55,
56
},
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,
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 9,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 14,
bottom 8,
below 32,
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,
54,
55,
56
},
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 },
{ 116287, 10, -4 },
{ 103678, 10, -4 },
{ 131394, 10, -4 },
{ 100258, 10, -4 },
{ 133982, 10, -4 },
{ 118875, 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 },
{ 122487, 10, -4 },
{ 97894, 10, -4 },
{ 106022, 10, -4 },
{ 129445, 10, -4 },
{ 137334, 10, -4 },
{ 98315, 10, -4 },
{ 944, 10, -2 },
{ 139922, 10, -4 },
{ 135932, 10, -4 },
{ 124864, 10, -4 },
{ 12048, 10, -3 },
{ 112887, 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 },
{ -1488, 10, -3 },
{ -43946, 10, -4 },
{ -43114, 10, -4 },
{ -34549, 10, -4 },
{ -33454, 10, -4 },
{ -5221, 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 },
{ -1486, 10, -3 },
{ -46179, 10, -4 },
{ -49685, 10, -4 },
{ -48999, 10, -4 },
{ -44891, 10, -4 },
{ -28661, 10, -4 },
{ -36581, 10, -4 },
{ -35232, 10, -4 },
{ -27569, 10, -4 },
{ -6825, 10, -4 },
{ 768, 10, -4 },
{ -3616, 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,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
16,
16,
17,
18,
19,
20,
22,
22,
23,
24,
25,
26
},
aid2 {
5,
14,
17,
18,
19,
20,
21,
21,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 585, 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
100888990864C8086032E0959194210C609600E8C9871888008E10000000200000002000000040
000000000000000000'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 "4-(3-acetamidophenyl)sulfanyl-N-[(2S,3R)-2-methylquinuclid
in-3-yl]benzamide"
},
{
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 "4-[(3-acetamidophenyl)thio]-N-[(2S,3R)-2-methyl-1-azabicyc
lo[2.2.2]octan-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 "4-(3-acetamidophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[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 "4-(3-acetamidophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabic
yclo[2.2.2]octan-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 "4-(3-acetamidophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabic
yclo[2.2.2]octan-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 "4-[(3-acetamidophenyl)thio]-N-[(2S,3R)-2-methylquinuclidin
-3-yl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H27N3O2S/c1-15-22(17-10-12-26(15)13-11-17)25-2
3(28)18-6-8-20(9-7-18)29-21-5-3-4-19(14-21)24-16(2)27/h3-9,14-15,17,22H,10-13H
2,1-2H3,(H,24,27)(H,25,28)/t15-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JUKOJONEKPWAPL-NYHFZMIOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "409.18239829"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC(=C4)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1[C@@H](C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC(=C4)N
C(=O)C"
},
{
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 "409.18239829"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}