PC-Compounds ::= {
{
id {
id cid 69927408
},
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
},
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,
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,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
20,
21,
14,
8,
11,
12,
7,
14,
41,
22,
50,
51,
7,
9,
10,
27,
8,
28,
13,
29,
11,
30,
31,
12,
32,
33,
34,
35,
36,
37,
38,
39,
40,
15,
16,
17,
18,
42,
19,
43,
20,
44,
20,
45,
22,
23,
24,
25,
46,
26,
47,
26,
48,
49
},
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 6,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 13,
bottom 7,
below 29,
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
},
conformers {
{
x {
{ 45307, 10, -4 },
{ 91015, 10, -4 },
{ 108558, 10, -4 },
{ 86532, 10, -4 },
{ 25989, 10, -4 },
{ 10597, 10, -3 },
{ 96192, 10, -4 },
{ 104852, 10, -4 },
{ 119959, 10, -4 },
{ 92243, 10, -4 },
{ 122547, 10, -4 },
{ 88822, 10, -4 },
{ 10744, 10, -3 },
{ 83944, 10, -4 },
{ 74285, 10, -4 },
{ 67214, 10, -4 },
{ 71697, 10, -4 },
{ 57555, 10, -4 },
{ 62038, 10, -4 },
{ 54966, 10, -4 },
{ 42719, 10, -4 },
{ 3306, 10, -3 },
{ 4979, 10, -3 },
{ 30472, 10, -4 },
{ 47202, 10, -4 },
{ 37543, 10, -4 },
{ 106151, 10, -4 },
{ 95382, 10, -4 },
{ 111052, 10, -4 },
{ 11801, 10, -3 },
{ 125899, 10, -4 },
{ 86459, 10, -4 },
{ 94587, 10, -4 },
{ 128487, 10, -4 },
{ 124497, 10, -4 },
{ 8688, 10, -3 },
{ 82965, 10, -4 },
{ 113429, 10, -4 },
{ 109045, 10, -4 },
{ 101451, 10, -4 },
{ 82148, 10, -4 },
{ 68819, 10, -4 },
{ 76081, 10, -4 },
{ 53171, 10, -4 },
{ 60433, 10, -4 },
{ 55779, 10, -4 },
{ 24483, 10, -4 },
{ 51586, 10, -4 },
{ 35938, 10, -4 },
{ 2, 10, 0 },
{ 27593, 10, -4 }
},
y {
{ 8844, 10, -4 },
{ 5562, 10, -4 },
{ -22242, 10, -4 },
{ -11168, 10, -4 },
{ 1402, 10, -3 },
{ -31902, 10, -4 },
{ -13756, 10, -4 },
{ -8756, 10, -4 },
{ -3699, 10, -3 },
{ -37822, 10, -4 },
{ -27331, 10, -4 },
{ -28425, 10, -4 },
{ 903, 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 },
{ 37822, 10, -4 },
{ -38099, 10, -4 },
{ -7609, 10, -4 },
{ -8736, 10, -4 },
{ -42876, 10, -4 },
{ -38768, 10, -4 },
{ -40055, 10, -4 },
{ -43562, 10, -4 },
{ -29108, 10, -4 },
{ -21445, 10, -4 },
{ -22537, 10, -4 },
{ -30457, 10, -4 },
{ -701, 10, -4 },
{ 6892, 10, -4 },
{ 2508, 10, -4 },
{ -15552, 10, -4 },
{ -1198, 10, -3 },
{ 15123, 10, -4 },
{ -7787, 10, -4 },
{ 19316, 10, -4 },
{ 2397, 10, -3 },
{ 32356, 10, -4 },
{ 39618, 10, -4 },
{ 43811, 10, -4 },
{ 15625, 10, -4 },
{ 8032, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
15,
15,
16,
17,
18,
19,
21,
21,
22,
23,
24,
25
},
aid2 {
4,
13,
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 { 486, 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 4
},
{
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 '00000371E07B20004000000000000000000000000000000000003C78
B1020000000000014000001E04100000000D28C1D80432C183C00008880225525000820000240A
1008889D0864C8086032A09591942108609600A8C9871888008E10000000000001002000000000
000200000000000000'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-(2-aminophenyl)sulfanyl-N-[(2S,3R)-2-methylquinuclidin-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 "2021.10.14"
},
value sval "4-[(2-aminophenyl)thio]-N-[(2S,3R)-2-methyl-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 "2021.10.14"
},
value sval "4-(2-aminophenyl)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 "2021.10.14"
},
value sval "4-(2-aminophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo
[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 "2021.10.14"
},
value sval "4-(2-aminophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo
[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 "2021.10.14"
},
value sval "4-[(2-aminophenyl)thio]-N-[(2S,3R)-2-methylquinuclidin-3-y
l]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H25N3OS/c1-14-20(15-10-12-24(14)13-11-15)23-21
(25)16-6-8-17(9-7-16)26-19-5-3-2-4-18(19)22/h2-9,14-15,20H,10-13,22H2,1H3,(H,2
3,25)/t14-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LLAPALRFJFQHMM-XOBRGWDASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "367.17183360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H25N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1[C@@H](C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N"
},
{
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 { 837, 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 "367.17183360"
}
},
count {
heavy-atom 26,
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
}
}
}