PC-Compounds ::= {
{
id {
id cid 69736205
},
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
},
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,
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,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
28,
28,
28
},
aid2 {
20,
21,
14,
27,
8,
12,
13,
11,
14,
41,
24,
27,
50,
8,
9,
10,
29,
30,
31,
11,
32,
33,
12,
34,
35,
13,
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,
28,
51,
52,
53
},
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,
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 7,
above 8,
top 9,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 13,
bottom 9,
below 36,
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
},
conformers {
{
x {
{ 71172, 10, -4 },
{ 110496, 10, -4 },
{ 31133, 10, -4 },
{ 148906, 10, -4 },
{ 11642, 10, -3 },
{ 37057, 10, -4 },
{ 146318, 10, -4 },
{ 14154, 10, -3 },
{ 134108, 10, -4 },
{ 160307, 10, -4 },
{ 125817, 10, -4 },
{ 162895, 10, -4 },
{ 128574, 10, -4 },
{ 10876, 10, -3 },
{ 99363, 10, -4 },
{ 91702, 10, -4 },
{ 97626, 10, -4 },
{ 82305, 10, -4 },
{ 8823, 10, -3 },
{ 80569, 10, -4 },
{ 63512, 10, -4 },
{ 54115, 10, -4 },
{ 65248, 10, -4 },
{ 46454, 10, -4 },
{ 57588, 10, -4 },
{ 48191, 10, -4 },
{ 29397, 10, -4 },
{ 2, 10, 0 },
{ 144118, 10, -4 },
{ 144718, 10, -4 },
{ 135408, 10, -4 },
{ 130049, 10, -4 },
{ 138274, 10, -4 },
{ 158358, 10, -4 },
{ 166247, 10, -4 },
{ 121283, 10, -4 },
{ 168835, 10, -4 },
{ 164845, 10, -4 },
{ 128523, 10, -4 },
{ 12243, 10, -3 },
{ 115344, 10, -4 },
{ 92779, 10, -4 },
{ 102376, 10, -4 },
{ 77556, 10, -4 },
{ 87153, 10, -4 },
{ 53038, 10, -4 },
{ 71074, 10, -4 },
{ 58664, 10, -4 },
{ 43441, 10, -4 },
{ 35981, 10, -4 },
{ 1788, 10, -3 },
{ 14174, 10, -4 },
{ 2212, 10, -3 }
},
y {
{ -15108, 10, -4 },
{ 8421, 10, -4 },
{ 7184, 10, -4 },
{ 8289, 10, -4 },
{ -7855, 10, -4 },
{ -9092, 10, -4 },
{ -137, 10, -3 },
{ 18115, 10, -4 },
{ -10027, 10, -4 },
{ -6458, 10, -4 },
{ -4435, 10, -4 },
{ 3201, 10, -4 },
{ 5178, 10, -4 },
{ -1427, 10, -4 },
{ -4847, 10, -4 },
{ 1581, 10, -4 },
{ -14695, 10, -4 },
{ -1839, 10, -4 },
{ -18115, 10, -4 },
{ -11688, 10, -4 },
{ -868, 10, -3 },
{ -121, 10, -2 },
{ 1168, 10, -4 },
{ -5672, 10, -4 },
{ 7596, 10, -4 },
{ 4176, 10, -4 },
{ -2665, 10, -4 },
{ -6085, 10, -4 },
{ -958, 10, -3 },
{ 23439, 10, -4 },
{ 19035, 10, -4 },
{ -14714, 10, -4 },
{ -14618, 10, -4 },
{ -12344, 10, -4 },
{ -8236, 10, -4 },
{ -206, 10, -4 },
{ 1423, 10, -4 },
{ 9087, 10, -4 },
{ 11378, 10, -4 },
{ 6016, 10, -4 },
{ -13961, 10, -4 },
{ 7687, 10, -4 },
{ -1868, 10, -3 },
{ 2146, 10, -4 },
{ -24221, 10, -4 },
{ -18206, 10, -4 },
{ 3289, 10, -4 },
{ 13702, 10, -4 },
{ 8161, 10, -4 },
{ -15198, 10, -4 },
{ -259, 10, -4 },
{ -8205, 10, -4 },
{ -11911, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
11,
15,
15,
16,
17,
18,
19,
21,
21,
22,
23,
24,
25
},
aid2 {
29,
5,
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 { 564, 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 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 "2021.10.14"
},
value binary '00000371E07B30004000000000000000000000000001600000003C60
80000580000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A
100888990864C8086032E0959194210C609600E8C9871888008E10000000200000002000000040
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-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.
1]octan-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-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]
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-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]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-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.
1]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-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.
1]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-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]
octan-3-yl]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/C22H25N3O2S/c1-15(26)23-18-3-2-4-21(12-18)28-20-7
-5-17(6-8-20)22(27)24-19-11-16-9-10-25(13-16)14-19/h2-8,12,16,19H,9-11,13-14H2
,1H3,(H,23,26)(H,24,27)/t16-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RWLCNJMWWOHIBK-VQIMIIECSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 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 "395.16674822"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H25N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC1=CC(=CC=C1)SC2=CC=C(C=C2)C(=O)NC3CC4CCN(C4)C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC1=CC(=CC=C1)SC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CCN(
C4)C3"
},
{
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 { 867, 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 "395.16674822"
}
},
count {
heavy-atom 28,
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
}
}
}