PC-Compounds ::= {
{
id {
id cid 69996769
},
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,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
18,
19,
12,
6,
7,
34,
8,
12,
35,
20,
44,
45,
8,
10,
25,
9,
11,
26,
9,
27,
28,
29,
11,
30,
31,
32,
33,
13,
14,
15,
16,
36,
17,
37,
18,
38,
18,
39,
20,
21,
22,
23,
40,
24,
41,
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 3,
top 10,
bottom 8,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 9,
bottom 11,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 6,
bottom 9,
below 27,
parity clockwise,
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 {
{ 73961, 10, -4 },
{ 62792, 10, -4 },
{ 33919, 10, -4 },
{ 47094, 10, -4 },
{ 82413, 10, -4 },
{ 29141, 10, -4 },
{ 26553, 10, -4 },
{ 42868, 10, -4 },
{ 46288, 10, -4 },
{ 15152, 10, -4 },
{ 12563, 10, -4 },
{ 57056, 10, -4 },
{ 61282, 10, -4 },
{ 71244, 10, -4 },
{ 55547, 10, -4 },
{ 7547, 10, -3 },
{ 59773, 10, -4 },
{ 69735, 10, -4 },
{ 83923, 10, -4 },
{ 88149, 10, -4 },
{ 89659, 10, -4 },
{ 98111, 10, -4 },
{ 99621, 10, -4 },
{ 103847, 10, -4 },
{ 31341, 10, -4 },
{ 24353, 10, -4 },
{ 38548, 10, -4 },
{ 48231, 10, -4 },
{ 52146, 10, -4 },
{ 17101, 10, -4 },
{ 9212, 10, -4 },
{ 6624, 10, -4 },
{ 10614, 10, -4 },
{ 37019, 10, -4 },
{ 43538, 10, -4 },
{ 748, 10, -2 },
{ 4937, 10, -3 },
{ 81647, 10, -4 },
{ 56217, 10, -4 },
{ 87038, 10, -4 },
{ 100731, 10, -4 },
{ 103177, 10, -4 },
{ 110023, 10, -4 },
{ 85034, 10, -4 },
{ 76237, 10, -4 }
},
y {
{ -26608, 10, -4 },
{ 17836, 10, -4 },
{ 44984, 10, -4 },
{ 10516, 10, -4 },
{ -44734, 10, -4 },
{ 25499, 10, -4 },
{ 35158, 10, -4 },
{ 19579, 10, -4 },
{ 28976, 10, -4 },
{ 20411, 10, -4 },
{ 3007, 10, -3 },
{ 9644, 10, -4 },
{ 581, 10, -4 },
{ -291, 10, -4 },
{ -7611, 10, -4 },
{ -9354, 10, -4 },
{ -16674, 10, -4 },
{ -17545, 10, -4 },
{ -2748, 10, -3 },
{ -36543, 10, -4 },
{ -19288, 10, -4 },
{ -37414, 10, -4 },
{ -2016, 10, -3 },
{ -29223, 10, -4 },
{ 17288, 10, -4 },
{ 43368, 10, -4 },
{ 15131, 10, -4 },
{ 34863, 10, -4 },
{ 26944, 10, -4 },
{ 14525, 10, -4 },
{ 18633, 10, -4 },
{ 28292, 10, -4 },
{ 35956, 10, -4 },
{ 50354, 10, -4 },
{ 5437, 10, -4 },
{ 4788, 10, -4 },
{ -707, 10, -3 },
{ -9894, 10, -4 },
{ -21752, 10, -4 },
{ -13669, 10, -4 },
{ -43034, 10, -4 },
{ -15081, 10, -4 },
{ -29763, 10, -4 },
{ -50354, 10, -4 },
{ -44194, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
13,
13,
14,
15,
16,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
25,
26,
4,
14,
15,
16,
17,
18,
18,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
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 { 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 "2021.10.14"
},
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 3
},
{
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 '00000371E07B2000400000000000000000000000000162C000003060
C0000000000000014000001E04100000000C28C1D80430C182C00008880225525000820000240A
1008889D0864C8086032A0D591942108609600A8C9871888008E10000000000001002000000008
000240000000000000'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-(2-aminophenyl)sulfanyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1
]heptan-2-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-[(2-aminophenyl)thio]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]h
eptan-2-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-(2-aminophenyl)sulfanyl-N-[(1S,2R,4
R)-7-azabicyclo[2.2.1]heptan-2-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-(2-aminophenyl)sulfanyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1
]heptan-2-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-(2-aminophenyl)sulfanyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1
]heptan-2-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-[(2-aminophenyl)thio]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]h
eptan-2-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/C19H21N3OS/c20-15-3-1-2-4-18(15)24-14-8-5-12(6-9-
14)19(23)22-17-11-13-7-10-16(17)21-13/h1-6,8-9,13,16-17,21H,7,10-11,20H2,(H,22
,23)/t13-,16+,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 "RQFXILAYYTUOPU-XOKHGSTOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.14053348"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2C(CC1N2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H]2[C@@H](C[C@@H]1N2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N"
},
{
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 { 924, 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 "339.14053348"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}