PC-Compounds ::= {
{
id {
id cid 70164190
},
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,
57,
58
},
element {
s,
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,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
19,
20,
13,
10,
11,
12,
7,
13,
44,
21,
25,
50,
7,
8,
9,
32,
10,
33,
11,
34,
35,
12,
36,
37,
38,
39,
40,
41,
42,
43,
14,
15,
16,
17,
45,
18,
46,
19,
47,
19,
48,
21,
22,
23,
24,
49,
26,
51,
26,
52,
27,
28,
53,
29,
54,
30,
55,
31,
56,
31,
57,
58
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 10,
bottom 6,
below 33,
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,
57,
58
},
conformers {
{
x {
{ 68296, 10, -4 },
{ 114004, 10, -4 },
{ 131547, 10, -4 },
{ 109522, 10, -4 },
{ 48978, 10, -4 },
{ 128959, 10, -4 },
{ 119181, 10, -4 },
{ 115232, 10, -4 },
{ 142948, 10, -4 },
{ 127841, 10, -4 },
{ 111811, 10, -4 },
{ 145536, 10, -4 },
{ 106933, 10, -4 },
{ 97274, 10, -4 },
{ 90203, 10, -4 },
{ 94686, 10, -4 },
{ 80544, 10, -4 },
{ 85027, 10, -4 },
{ 77956, 10, -4 },
{ 65708, 10, -4 },
{ 56049, 10, -4 },
{ 72779, 10, -4 },
{ 53461, 10, -4 },
{ 70191, 10, -4 },
{ 39318, 10, -4 },
{ 60532, 10, -4 },
{ 32247, 10, -4 },
{ 3673, 10, -3 },
{ 22588, 10, -4 },
{ 27071, 10, -4 },
{ 2, 10, 0 },
{ 12914, 10, -3 },
{ 118372, 10, -4 },
{ 109448, 10, -4 },
{ 117576, 10, -4 },
{ 140999, 10, -4 },
{ 148888, 10, -4 },
{ 133658, 10, -4 },
{ 125209, 10, -4 },
{ 109869, 10, -4 },
{ 105954, 10, -4 },
{ 151476, 10, -4 },
{ 147486, 10, -4 },
{ 105137, 10, -4 },
{ 91808, 10, -4 },
{ 9907, 10, -3 },
{ 7616, 10, -3 },
{ 83422, 10, -4 },
{ 78768, 10, -4 },
{ 50582, 10, -4 },
{ 47472, 10, -4 },
{ 74575, 10, -4 },
{ 58927, 10, -4 },
{ 33852, 10, -4 },
{ 41114, 10, -4 },
{ 18204, 10, -4 },
{ 25466, 10, -4 },
{ 14011, 10, -4 }
},
y {
{ 8844, 10, -4 },
{ 5562, 10, -4 },
{ -22242, 10, -4 },
{ -11168, 10, -4 },
{ 1402, 10, -3 },
{ -31902, 10, -4 },
{ -13756, 10, -4 },
{ -37822, 10, -4 },
{ -3699, 10, -3 },
{ -8756, 10, -4 },
{ -28425, 10, -4 },
{ -27331, 10, -4 },
{ -1509, 10, -4 },
{ 108, 10, -3 },
{ -5991, 10, -4 },
{ 10739, 10, -4 },
{ -3403, 10, -4 },
{ 13327, 10, -4 },
{ 6256, 10, -4 },
{ 18503, 10, -4 },
{ 21092, 10, -4 },
{ 25574, 10, -4 },
{ 30751, 10, -4 },
{ 35234, 10, -4 },
{ 16609, 10, -4 },
{ 37822, 10, -4 },
{ 9538, 10, -4 },
{ 26268, 10, -4 },
{ 12126, 10, -4 },
{ 28856, 10, -4 },
{ 21785, 10, -4 },
{ -38099, 10, -4 },
{ -7609, 10, -4 },
{ -40055, 10, -4 },
{ -43562, 10, -4 },
{ -42876, 10, -4 },
{ -38768, 10, -4 },
{ -6611, 10, -4 },
{ -3143, 10, -4 },
{ -22537, 10, -4 },
{ -30457, 10, -4 },
{ -29108, 10, -4 },
{ -21445, 10, -4 },
{ -15552, 10, -4 },
{ -1198, 10, -3 },
{ 15123, 10, -4 },
{ -7787, 10, -4 },
{ 19316, 10, -4 },
{ 2397, 10, -3 },
{ 8032, 10, -4 },
{ 32356, 10, -4 },
{ 39618, 10, -4 },
{ 43811, 10, -4 },
{ 3549, 10, -4 },
{ 30652, 10, -4 },
{ 7742, 10, -4 },
{ 34845, 10, -4 },
{ 2339, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
14,
14,
15,
16,
17,
18,
20,
20,
21,
22,
23,
24,
25,
25,
27,
28,
29,
30
},
aid2 {
4,
15,
16,
17,
18,
19,
19,
21,
22,
23,
24,
26,
26,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 579, 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 6
},
{
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 '00000371E07B20004000000000000000000000000000000000003C78
F1020000000000015000001E04100000000D28C1D80430C183C00008880225525000820000250A
1008889D0864C8086072E09591942108609600E8C9871888008E10000000000001002000000000
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-anilinophenyl)sulfanyl-N-[(3R)-quinuclidin-3-yl]benza
mide"
},
{
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-anilinophenyl)thio]-N-[(3R)-1-azabicyclo[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-anilinophenyl)sulfanyl-N-[(3R)-1-azabic
yclo[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-anilinophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]oct
an-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 "N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(2-phenylazanylph
enyl)sulfanyl-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-anilinophenyl)thio]-N-[(3R)-quinuclidin-3-yl]benzami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H27N3OS/c30-26(28-24-18-29-16-14-19(24)15-17-2
9)20-10-12-22(13-11-20)31-25-9-5-4-8-23(25)27-21-6-2-1-3-7-21/h1-13,19,24,27H,
14-18H2,(H,28,30)/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PYEAKPVMRPKMHR-DEOSSOPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "429.18748367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H27N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2CCC1C(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4NC5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4NC5=CC=CC
=C5"
},
{
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 { 697, 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 "429.18748367"
}
},
count {
heavy-atom 31,
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
}
}
}