PC-Compounds ::= {
{
id {
id cid 56947233
},
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,
54,
55,
56,
57
},
element {
s,
s,
f,
f,
f,
o,
o,
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,
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,
1,
1,
2,
2,
3,
4,
5,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33
},
aid2 {
6,
7,
10,
19,
22,
28,
35,
35,
35,
18,
34,
35,
13,
16,
18,
22,
45,
22,
27,
14,
18,
36,
15,
37,
38,
17,
39,
40,
17,
41,
42,
43,
44,
20,
21,
23,
46,
24,
47,
25,
48,
25,
49,
26,
50,
51,
52,
28,
29,
53,
30,
31,
32,
54,
33,
55,
34,
56,
34,
57
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 10,
top 18,
bottom 14,
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,
54,
55,
56,
57
},
conformers {
{
x {
{ 101628, 10, -4 },
{ 57851, 10, -4 },
{ 2, 10, 0 },
{ 3099, 10, -3 },
{ 289, 10, -2 },
{ 111628, 10, -4 },
{ 91628, 10, -4 },
{ 84307, 10, -4 },
{ 3989, 10, -3 },
{ 101628, 10, -4 },
{ 75647, 10, -4 },
{ 65941, 10, -4 },
{ 92967, 10, -4 },
{ 92967, 10, -4 },
{ 101628, 10, -4 },
{ 110288, 10, -4 },
{ 110288, 10, -4 },
{ 84307, 10, -4 },
{ 101628, 10, -4 },
{ 92967, 10, -4 },
{ 110288, 10, -4 },
{ 66987, 10, -4 },
{ 92967, 10, -4 },
{ 110288, 10, -4 },
{ 101628, 10, -4 },
{ 101628, 10, -4 },
{ 5616, 10, -3 },
{ 5116, 10, -3 },
{ 52092, 10, -4 },
{ 5797, 10, -3 },
{ 42147, 10, -4 },
{ 53903, 10, -4 },
{ 3808, 10, -3 },
{ 43958, 10, -4 },
{ 29945, 10, -4 },
{ 92967, 10, -4 },
{ 90847, 10, -4 },
{ 86862, 10, -4 },
{ 105613, 10, -4 },
{ 97642, 10, -4 },
{ 112408, 10, -4 },
{ 116394, 10, -4 },
{ 116394, 10, -4 },
{ 112408, 10, -4 },
{ 75647, 10, -4 },
{ 87598, 10, -4 },
{ 115657, 10, -4 },
{ 87598, 10, -4 },
{ 115657, 10, -4 },
{ 95428, 10, -4 },
{ 101628, 10, -4 },
{ 107828, 10, -4 },
{ 44994, 10, -4 },
{ 64136, 10, -4 },
{ 38503, 10, -4 },
{ 57547, 10, -4 },
{ 31914, 10, -4 }
},
y {
{ 9778, 10, -4 },
{ 23846, 10, -4 },
{ -30878, 10, -4 },
{ -39778, 10, -4 },
{ -19888, 10, -4 },
{ 9778, 10, -4 },
{ 9778, 10, -4 },
{ 9778, 10, -4 },
{ -28788, 10, -4 },
{ 19778, 10, -4 },
{ 24778, 10, -4 },
{ 9833, 10, -4 },
{ 24778, 10, -4 },
{ 34778, 10, -4 },
{ 39778, 10, -4 },
{ 24778, 10, -4 },
{ 34778, 10, -4 },
{ 19778, 10, -4 },
{ -222, 10, -4 },
{ -5222, 10, -4 },
{ -5222, 10, -4 },
{ 19778, 10, -4 },
{ -15222, 10, -4 },
{ -15222, 10, -4 },
{ -20222, 10, -4 },
{ -30222, 10, -4 },
{ 7754, 10, -4 },
{ 16414, 10, -4 },
{ -1381, 10, -4 },
{ -9472, 10, -4 },
{ -2427, 10, -4 },
{ -18607, 10, -4 },
{ -11562, 10, -4 },
{ -19652, 10, -4 },
{ -29833, 10, -4 },
{ 18578, 10, -4 },
{ 40604, 10, -4 },
{ 33702, 10, -4 },
{ 44528, 10, -4 },
{ 44528, 10, -4 },
{ 18952, 10, -4 },
{ 25855, 10, -4 },
{ 33702, 10, -4 },
{ 40604, 10, -4 },
{ 30978, 10, -4 },
{ -2122, 10, -4 },
{ -2122, 10, -4 },
{ -18322, 10, -4 },
{ -18322, 10, -4 },
{ -30222, 10, -4 },
{ -36422, 10, -4 },
{ -30222, 10, -4 },
{ 17062, 10, -4 },
{ -8824, 10, -4 },
{ 2589, 10, -4 },
{ -23623, 10, -4 },
{ -1221, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
12,
12,
13,
19,
19,
20,
21,
23,
24,
27,
29,
29,
30,
31,
32,
33
},
aid2 {
22,
28,
22,
27,
18,
20,
21,
23,
24,
25,
25,
28,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 823, 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 10
},
{
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 6
},
{
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 '00000371E07B39806000000000000000000000000001600000003C60
8000000000000001D000001F04104000000C2CC5DE14B39792C8140AAC0325727470C2F8B9612A
3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E30000000000000006000000000
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 "(2R)-1-(p-tolylsulfonyl)-N-[4-[4-(trifluoromethoxy)phenyl]
thiazol-2-yl]piperidine-2-carboxamide"
},
{
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 "(2R)-1-(4-methylphenyl)sulfonyl-N-[4-[4-(trifluoromethoxy)
phenyl]-2-thiazolyl]-2-piperidinecarboxamide"
},
{
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 "(2R)-1-(4-methylphenyl)sulfonyl-N-[4-[4-(tri
fluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide"
},
{
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 "(2R)-1-(4-methylphenyl)sulfonyl-N-[4-[4-(trifluoromethoxy)
phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide"
},
{
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 "(2R)-1-(4-methylphenyl)sulfonyl-N-[4-[4-(trifluoromethylox
y)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide"
},
{
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 "(2R)-1-tosyl-N-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl
]pipecolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H22F3N3O4S2/c1-15-5-11-18(12-6-15)35(31,32)29-
13-3-2-4-20(29)21(30)28-22-27-19(14-34-22)16-7-9-17(10-8-16)33-23(24,25)26/h5-
12,14,20H,2-4,13H2,1H3,(H,27,28,30)/t20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LVEKCAQUUIXWME-HXUWFJFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "525.10038302"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H22F3N3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=C(C=
C4)OC(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=NC(=CS3)C4=CC
=C(C=C4)OC(F)(F)F"
},
{
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 { 125, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.10038302"
}
},
count {
heavy-atom 35,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}