PC-Compounds ::= {
{
id {
id cid 69926571
},
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,
22,
23,
23,
24,
25,
25,
26
},
aid2 {
20,
21,
14,
8,
11,
12,
7,
14,
41,
24,
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,
46,
25,
47,
26,
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 {
{ 48879, 10, -4 },
{ 94587, 10, -4 },
{ 11213, 10, -3 },
{ 90104, 10, -4 },
{ 24384, 10, -4 },
{ 109541, 10, -4 },
{ 99763, 10, -4 },
{ 108424, 10, -4 },
{ 95814, 10, -4 },
{ 123531, 10, -4 },
{ 92394, 10, -4 },
{ 126119, 10, -4 },
{ 111012, 10, -4 },
{ 87516, 10, -4 },
{ 77857, 10, -4 },
{ 75268, 10, -4 },
{ 70786, 10, -4 },
{ 65609, 10, -4 },
{ 61126, 10, -4 },
{ 58538, 10, -4 },
{ 46291, 10, -4 },
{ 36632, 10, -4 },
{ 53362, 10, -4 },
{ 34043, 10, -4 },
{ 50774, 10, -4 },
{ 41114, 10, -4 },
{ 109722, 10, -4 },
{ 98954, 10, -4 },
{ 114624, 10, -4 },
{ 9003, 10, -3 },
{ 98159, 10, -4 },
{ 121581, 10, -4 },
{ 12947, 10, -3 },
{ 90451, 10, -4 },
{ 86537, 10, -4 },
{ 132059, 10, -4 },
{ 128068, 10, -4 },
{ 117001, 10, -4 },
{ 112617, 10, -4 },
{ 105023, 10, -4 },
{ 8572, 10, -3 },
{ 79653, 10, -4 },
{ 7239, 10, -3 },
{ 64005, 10, -4 },
{ 56742, 10, -4 },
{ 32247, 10, -4 },
{ 59351, 10, -4 },
{ 55158, 10, -4 },
{ 3951, 10, -3 },
{ 22779, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 8091, 10, -4 },
{ 481, 10, -3 },
{ -22995, 10, -4 },
{ -11921, 10, -4 },
{ 32586, 10, -4 },
{ -32655, 10, -4 },
{ -14509, 10, -4 },
{ -9509, 10, -4 },
{ -38575, 10, -4 },
{ -37743, 10, -4 },
{ -29178, 10, -4 },
{ -28084, 10, -4 },
{ 15, 10, -3 },
{ -2262, 10, -4 },
{ 327, 10, -4 },
{ 9986, 10, -4 },
{ -6744, 10, -4 },
{ 12574, 10, -4 },
{ -4156, 10, -4 },
{ 5503, 10, -4 },
{ 1775, 10, -3 },
{ 20339, 10, -4 },
{ 24822, 10, -4 },
{ 29998, 10, -4 },
{ 34481, 10, -4 },
{ 37069, 10, -4 },
{ -38852, 10, -4 },
{ -8362, 10, -4 },
{ -9489, 10, -4 },
{ -40808, 10, -4 },
{ -44314, 10, -4 },
{ -43628, 10, -4 },
{ -39521, 10, -4 },
{ -2329, 10, -3 },
{ -3121, 10, -3 },
{ -29861, 10, -4 },
{ -22198, 10, -4 },
{ -1454, 10, -4 },
{ 6139, 10, -4 },
{ 1755, 10, -4 },
{ -16305, 10, -4 },
{ 1437, 10, -3 },
{ -12733, 10, -4 },
{ 18563, 10, -4 },
{ -854, 10, -3 },
{ 15955, 10, -4 },
{ 23217, 10, -4 },
{ 38865, 10, -4 },
{ 43058, 10, -4 },
{ 38575, 10, -4 },
{ 28202, 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
100888990864C8086032A0959194210C609600A8C9871888008E10000000200000002000000040
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-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-[(3-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-(3-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-(3-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-(3-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-[(3-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(15-9-11-24(14)12-10-15)23-21(
25)16-5-7-18(8-6-16)26-19-4-2-3-17(22)13-19/h2-8,13-15,20H,9-12,22H2,1H3,(H,23
,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 "AWRHTVVZZZEKIC-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(=C4)N"
},
{
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(=C4)N"
},
{
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
}
}
}