PC-Compounds ::= {
{
id {
id cid 69736108
},
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
},
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,
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,
21,
22,
22,
23,
24,
24,
25
},
aid2 {
19,
20,
13,
7,
11,
12,
10,
13,
38,
23,
47,
48,
7,
8,
9,
26,
27,
28,
10,
29,
30,
11,
31,
32,
12,
33,
34,
35,
36,
37,
14,
15,
16,
17,
39,
18,
40,
19,
41,
19,
42,
21,
22,
23,
43,
24,
44,
25,
25,
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,
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 6,
above 7,
top 8,
bottom 9,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 12,
bottom 8,
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
},
conformers {
{
x {
{ 58864, 10, -4 },
{ 98188, 10, -4 },
{ 136598, 10, -4 },
{ 104112, 10, -4 },
{ 2475, 10, -3 },
{ 13401, 10, -3 },
{ 129232, 10, -4 },
{ 1218, 10, -2 },
{ 147999, 10, -4 },
{ 113509, 10, -4 },
{ 150587, 10, -4 },
{ 116266, 10, -4 },
{ 96452, 10, -4 },
{ 87055, 10, -4 },
{ 79395, 10, -4 },
{ 85318, 10, -4 },
{ 69998, 10, -4 },
{ 75922, 10, -4 },
{ 68261, 10, -4 },
{ 51204, 10, -4 },
{ 41807, 10, -4 },
{ 5294, 10, -3 },
{ 34146, 10, -4 },
{ 4528, 10, -3 },
{ 35883, 10, -4 },
{ 13181, 10, -3 },
{ 13241, 10, -3 },
{ 123101, 10, -4 },
{ 117741, 10, -4 },
{ 125966, 10, -4 },
{ 14605, 10, -3 },
{ 153939, 10, -4 },
{ 108975, 10, -4 },
{ 156527, 10, -4 },
{ 152537, 10, -4 },
{ 116215, 10, -4 },
{ 110123, 10, -4 },
{ 103036, 10, -4 },
{ 80471, 10, -4 },
{ 90068, 10, -4 },
{ 65248, 10, -4 },
{ 74845, 10, -4 },
{ 4073, 10, -3 },
{ 58766, 10, -4 },
{ 46356, 10, -4 },
{ 31133, 10, -4 },
{ 2, 10, 0 },
{ 23673, 10, -4 }
},
y {
{ -15108, 10, -4 },
{ 8421, 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 },
{ -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 },
{ -5107, 10, -4 },
{ -15198, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
10,
14,
14,
15,
16,
17,
18,
20,
20,
21,
22,
23,
24
},
aid2 {
26,
4,
15,
16,
17,
18,
19,
19,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 466, 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 '00000371E07B20004000000000000000000000000001600000003C60
80000580000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A
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-[(3R,5R)-1-azabicyclo[3.2.1]oc
tan-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-[(3R,5R)-1-azabicyclo[3.2.1]octa
n-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-[(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-aminophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]oc
tan-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-[(3R,5R)-1-azabicyclo[3.2.1]oc
tan-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-[(3R,5R)-1-azabicyclo[3.2.1]octa
n-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/C20H23N3OS/c21-16-2-1-3-19(11-16)25-18-6-4-15(5-7
-18)20(24)22-17-10-14-8-9-23(12-14)13-17/h1-7,11,14,17H,8-10,12-13,21H2,(H,22,
24)/t14-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YYKSIORLIQDRIP-RHSMWYFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 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 "353.15618354"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H23N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CC1CC(C2)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 "C1CN2C[C@H]1C[C@H](C2)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 "353.15618354"
}
},
count {
heavy-atom 25,
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
}
}
}