PC-Compounds ::= {
{
id {
id cid 69736115
},
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
},
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,
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,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24
},
aid2 {
18,
19,
12,
8,
10,
11,
7,
12,
35,
22,
44,
45,
7,
8,
9,
25,
10,
26,
27,
28,
11,
29,
30,
31,
32,
33,
34,
13,
14,
15,
16,
36,
17,
37,
18,
38,
18,
39,
20,
21,
22,
40,
23,
41,
24,
24,
42,
43
},
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,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 8,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 10,
below 26,
parity any,
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
},
conformers {
{
x {
{ 54553, 10, -4 },
{ 65722, 10, -4 },
{ 101961, 10, -4 },
{ 81419, 10, -4 },
{ 26176, 10, -4 },
{ 99373, 10, -4 },
{ 85646, 10, -4 },
{ 94595, 10, -4 },
{ 113362, 10, -4 },
{ 82225, 10, -4 },
{ 11595, 10, -3 },
{ 71457, 10, -4 },
{ 67231, 10, -4 },
{ 72967, 10, -4 },
{ 57269, 10, -4 },
{ 68741, 10, -4 },
{ 53043, 10, -4 },
{ 58779, 10, -4 },
{ 44591, 10, -4 },
{ 40364, 10, -4 },
{ 38855, 10, -4 },
{ 30403, 10, -4 },
{ 28893, 10, -4 },
{ 24667, 10, -4 },
{ 97173, 10, -4 },
{ 89965, 10, -4 },
{ 97773, 10, -4 },
{ 88463, 10, -4 },
{ 111413, 10, -4 },
{ 119302, 10, -4 },
{ 80282, 10, -4 },
{ 76368, 10, -4 },
{ 12189, 10, -3 },
{ 117899, 10, -4 },
{ 84976, 10, -4 },
{ 79143, 10, -4 },
{ 53713, 10, -4 },
{ 72297, 10, -4 },
{ 46867, 10, -4 },
{ 43921, 10, -4 },
{ 41475, 10, -4 },
{ 25337, 10, -4 },
{ 1849, 10, -3 },
{ 2, 10, 0 },
{ 29733, 10, -4 }
},
y {
{ -23322, 10, -4 },
{ 21122, 10, -4 },
{ 38444, 10, -4 },
{ 13802, 10, -4 },
{ -43191, 10, -4 },
{ 28785, 10, -4 },
{ 22865, 10, -4 },
{ 4827, 10, -3 },
{ 23697, 10, -4 },
{ 32262, 10, -4 },
{ 33356, 10, -4 },
{ 1293, 10, -3 },
{ 3867, 10, -4 },
{ -4325, 10, -4 },
{ 2995, 10, -4 },
{ -13388, 10, -4 },
{ -6068, 10, -4 },
{ -14259, 10, -4 },
{ -24194, 10, -4 },
{ -33257, 10, -4 },
{ -16002, 10, -4 },
{ -34128, 10, -4 },
{ -16874, 10, -4 },
{ -25937, 10, -4 },
{ 20574, 10, -4 },
{ 18417, 10, -4 },
{ 53594, 10, -4 },
{ 4919, 10, -3 },
{ 17811, 10, -4 },
{ 21919, 10, -4 },
{ 38149, 10, -4 },
{ 3023, 10, -3 },
{ 31578, 10, -4 },
{ 39242, 10, -4 },
{ 8723, 10, -4 },
{ -3784, 10, -4 },
{ 8074, 10, -4 },
{ -18466, 10, -4 },
{ -6608, 10, -4 },
{ -38336, 10, -4 },
{ -10383, 10, -4 },
{ -11795, 10, -4 },
{ -26477, 10, -4 },
{ -43732, 10, -4 },
{ -4827, 10, -3 }
},
style {
annotation {
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
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 "2019.01.04"
},
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 { 452, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E07B2000400000000000000000000000000162C000003C60
80000000000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A
100888990864C8086032A0D59194210C609600A8C9871888008E10000000200000002000000040
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 "4-(3-aminophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]hepta
n-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 "2021.05.07"
},
value sval "4-[(3-aminophenyl)thio]-N-[(4S)-1-azabicyclo[2.2.1]heptan-
3-yl]benzamide"
},
{
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 "4-(3-aminophenyl)sulfanyl-N-[(4S)-1-azabicyc
lo[2.2.1]heptan-3-yl]benzamide"
},
{
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 "4-(3-aminophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]hepta
n-3-yl]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 "4-(3-aminophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]hepta
n-3-yl]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 "4-[(3-aminophenyl)thio]-N-[(4S)-1-azabicyclo[2.2.1]heptan-
3-yl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H21N3OS/c20-15-2-1-3-17(10-15)24-16-6-4-13(5-7
-16)19(23)21-18-12-22-9-8-14(18)11-22/h1-7,10,14,18H,8-9,11-12,20H2,(H,21,23)/
t14-,18?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HZJHJNNTDHMJHP-PIVQAISJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "339.14053348"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "339.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2CC1C(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 "2021.05.07"
},
value sval "C1CN2C[C@H]1C(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 "2021.05.07"
},
value fval { 837, 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 "339.14053348"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}