PC-Compounds ::= {
{
id {
id cid 69925425
},
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,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29
},
aid2 {
21,
22,
15,
28,
9,
12,
13,
8,
15,
44,
23,
28,
52,
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,
26,
49,
27,
50,
27,
51,
53,
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 {
{ 56049, 10, -4 },
{ 101757, 10, -4 },
{ 24483, 10, -4 },
{ 119299, 10, -4 },
{ 97274, 10, -4 },
{ 3673, 10, -3 },
{ 116711, 10, -4 },
{ 106933, 10, -4 },
{ 115594, 10, -4 },
{ 102984, 10, -4 },
{ 130701, 10, -4 },
{ 99564, 10, -4 },
{ 133289, 10, -4 },
{ 118182, 10, -4 },
{ 94686, 10, -4 },
{ 85027, 10, -4 },
{ 82438, 10, -4 },
{ 77956, 10, -4 },
{ 72779, 10, -4 },
{ 68296, 10, -4 },
{ 65708, 10, -4 },
{ 53461, 10, -4 },
{ 43801, 10, -4 },
{ 60532, 10, -4 },
{ 41213, 10, -4 },
{ 57944, 10, -4 },
{ 48284, 10, -4 },
{ 27071, 10, -4 },
{ 2, 10, 0 },
{ 116892, 10, -4 },
{ 106124, 10, -4 },
{ 121794, 10, -4 },
{ 972, 10, -2 },
{ 105329, 10, -4 },
{ 128751, 10, -4 },
{ 13664, 10, -3 },
{ 97621, 10, -4 },
{ 93706, 10, -4 },
{ 139229, 10, -4 },
{ 135238, 10, -4 },
{ 124171, 10, -4 },
{ 119786, 10, -4 },
{ 112193, 10, -4 },
{ 9289, 10, -3 },
{ 86822, 10, -4 },
{ 7956, 10, -3 },
{ 71174, 10, -4 },
{ 63912, 10, -4 },
{ 6652, 10, -3 },
{ 35224, 10, -4 },
{ 62328, 10, -4 },
{ 38335, 10, -4 },
{ 4668, 10, -3 },
{ 15616, 10, -4 },
{ 15616, 10, -4 },
{ 24384, 10, -4 }
},
y {
{ 8844, 10, -4 },
{ 5562, 10, -4 },
{ 26268, 10, -4 },
{ -22242, 10, -4 },
{ -11168, 10, -4 },
{ 1402, 10, -3 },
{ -31902, 10, -4 },
{ -13756, 10, -4 },
{ -8756, 10, -4 },
{ -37822, 10, -4 },
{ -3699, 10, -3 },
{ -28425, 10, -4 },
{ -27331, 10, -4 },
{ 903, 10, -4 },
{ -1509, 10, -4 },
{ 108, 10, -3 },
{ 10739, 10, -4 },
{ -5991, 10, -4 },
{ 13327, 10, -4 },
{ -3403, 10, -4 },
{ 6256, 10, -4 },
{ 18503, 10, -4 },
{ 21092, 10, -4 },
{ 25574, 10, -4 },
{ 30751, 10, -4 },
{ 35234, 10, -4 },
{ 37822, 10, -4 },
{ 16609, 10, -4 },
{ 9538, 10, -4 },
{ -38099, 10, -4 },
{ -7609, 10, -4 },
{ -8736, 10, -4 },
{ -40055, 10, -4 },
{ -43562, 10, -4 },
{ -42876, 10, -4 },
{ -38768, 10, -4 },
{ -22537, 10, -4 },
{ -30457, 10, -4 },
{ -29108, 10, -4 },
{ -21445, 10, -4 },
{ -701, 10, -4 },
{ 6892, 10, -4 },
{ 2508, 10, -4 },
{ -15552, 10, -4 },
{ 15123, 10, -4 },
{ -1198, 10, -3 },
{ 19316, 10, -4 },
{ -7787, 10, -4 },
{ 2397, 10, -3 },
{ 32356, 10, -4 },
{ 39618, 10, -4 },
{ 8032, 10, -4 },
{ 43811, 10, -4 },
{ 13922, 10, -4 },
{ 5154, 10, -4 },
{ 5154, 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
1008889D0864C8086032E09591942108609600E8C9871888008E10000000000001002000000000
000200000000000000'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-(2-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-[(2-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-(2-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-(2-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-(2-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-[(2-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(17-11-13-26(15)14-12-17)25-2
3(28)18-7-9-19(10-8-18)29-21-6-4-3-5-20(21)24-16(2)27/h3-10,15,17,22H,11-14H2,
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 "DTDHGXCTWYKEPE-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=C4NC(=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=C4NC(
=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
}
}
}