PC-Compounds ::= {
{
id {
id cid 69738072
},
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
},
element {
s,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
18,
19,
12,
6,
10,
11,
9,
12,
37,
6,
7,
8,
25,
26,
27,
9,
28,
29,
10,
30,
31,
11,
32,
33,
34,
35,
36,
13,
14,
15,
16,
38,
17,
39,
18,
40,
18,
41,
20,
21,
22,
42,
23,
43,
24,
44,
24,
45,
46
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 8,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 11,
bottom 7,
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
},
conformers {
{
x {
{ 44718, 10, -4 },
{ 84042, 10, -4 },
{ 122452, 10, -4 },
{ 89966, 10, -4 },
{ 119864, 10, -4 },
{ 115086, 10, -4 },
{ 107653, 10, -4 },
{ 133853, 10, -4 },
{ 99363, 10, -4 },
{ 136441, 10, -4 },
{ 102119, 10, -4 },
{ 82305, 10, -4 },
{ 72909, 10, -4 },
{ 65248, 10, -4 },
{ 71172, 10, -4 },
{ 55851, 10, -4 },
{ 61775, 10, -4 },
{ 54115, 10, -4 },
{ 37057, 10, -4 },
{ 2766, 10, -3 },
{ 38794, 10, -4 },
{ 2, 10, 0 },
{ 31133, 10, -4 },
{ 21736, 10, -4 },
{ 117664, 10, -4 },
{ 118264, 10, -4 },
{ 108954, 10, -4 },
{ 103595, 10, -4 },
{ 11182, 10, -3 },
{ 131904, 10, -4 },
{ 139793, 10, -4 },
{ 94828, 10, -4 },
{ 142381, 10, -4 },
{ 13839, 10, -3 },
{ 102069, 10, -4 },
{ 95976, 10, -4 },
{ 88889, 10, -4 },
{ 66325, 10, -4 },
{ 75922, 10, -4 },
{ 51102, 10, -4 },
{ 60699, 10, -4 },
{ 26584, 10, -4 },
{ 4462, 10, -3 },
{ 14174, 10, -4 },
{ 3221, 10, -3 },
{ 16987, 10, -4 }
},
y {
{ -15108, 10, -4 },
{ 8421, 10, -4 },
{ 8289, 10, -4 },
{ -7855, 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 },
{ -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 },
{ -7793, 10, -4 },
{ 13702, 10, -4 },
{ 8161, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
9,
13,
13,
14,
15,
16,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
25,
4,
14,
15,
16,
17,
18,
18,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 429, 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 3
},
{
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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B20004000000000000000000000000001600000003C60
80000580000000014000001E04100000000D28C1D804300183C000088802215210008200002408
100888990804C8086032A09511942108609600A889871888008E10000000000000002000000000
000000000000000000'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 "N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-phenylsulfanyl
-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 "N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(phenylthio)be
nzamide"
},
{
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 "N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3
-yl]-4-phenylsulfanylbenzamide"
},
{
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 "N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-phenylsulfanyl
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,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-phenylsulfanyl
-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 "N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(phenylthio)be
nzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22N2OS/c23-20(21-17-12-15-10-11-22(13-15)14-1
7)16-6-8-19(9-7-16)24-18-4-2-1-3-5-18/h1-9,15,17H,10-14H2,(H,21,23)/t15-,17-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NQWTVRDAFLWWGA-NVXWUHKLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "338.14528450"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2CC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2C[C@H]1C[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4"
},
{
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 { 576, 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 "338.14528450"
}
},
count {
heavy-atom 24,
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
}
}
}