PC-Compounds ::= {
{
id {
id cid 53347903
},
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,
58,
59,
60,
61,
62,
63,
64,
65
},
element {
s,
s,
f,
f,
f,
f,
f,
f,
o,
o,
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,
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,
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
30,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
40,
40,
40,
41
},
aid2 {
9,
10,
15,
24,
28,
33,
29,
29,
29,
41,
41,
41,
23,
39,
40,
42,
65,
42,
18,
20,
23,
28,
52,
28,
32,
19,
23,
43,
21,
44,
45,
22,
46,
47,
22,
48,
49,
50,
51,
25,
26,
27,
29,
30,
53,
31,
54,
31,
55,
56,
33,
34,
57,
35,
36,
37,
58,
38,
59,
39,
60,
39,
61,
62,
63,
64,
42
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 15,
top 23,
bottom 19,
below 43,
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,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 31777, 10, -4 },
{ 65329, 10, -4 },
{ 0, 10, 0 },
{ 8111, 10, -4 },
{ 11585, 10, -4 },
{ 48824, 10, -4 },
{ 52484, 10, -4 },
{ 62484, 10, -4 },
{ 41174, 10, -4 },
{ 2238, 10, -3 },
{ 48053, 10, -4 },
{ 120282, 10, -4 },
{ 74805, 10, -4 },
{ 66145, 10, -4 },
{ 35197, 10, -4 },
{ 61321, 10, -4 },
{ 77724, 10, -4 },
{ 45045, 10, -4 },
{ 48465, 10, -4 },
{ 28769, 10, -4 },
{ 42037, 10, -4 },
{ 32189, 10, -4 },
{ 51473, 10, -4 },
{ 28356, 10, -4 },
{ 19696, 10, -4 },
{ 37017, 10, -4 },
{ 19696, 10, -4 },
{ 67749, 10, -4 },
{ 9848, 10, -4 },
{ 37017, 10, -4 },
{ 28356, 10, -4 },
{ 8147, 10, -3 },
{ 7381, 10, -3 },
{ 91173, 10, -4 },
{ 9812, 10, -3 },
{ 9393, 10, -3 },
{ 107823, 10, -4 },
{ 103633, 10, -4 },
{ 110579, 10, -4 },
{ 123039, 10, -4 },
{ 57484, 10, -4 },
{ 66145, 10, -4 },
{ 42924, 10, -4 },
{ 53834, 10, -4 },
{ 5245, 10, -3 },
{ 234, 10, -2 },
{ 24784, 10, -4 },
{ 47407, 10, -4 },
{ 39917, 10, -4 },
{ 32189, 10, -4 },
{ 26083, 10, -4 },
{ 63441, 10, -4 },
{ 42386, 10, -4 },
{ 14327, 10, -4 },
{ 42386, 10, -4 },
{ 28356, 10, -4 },
{ 74242, 10, -4 },
{ 96411, 10, -4 },
{ 89623, 10, -4 },
{ 11213, 10, -3 },
{ 105342, 10, -4 },
{ 117079, 10, -4 },
{ 124748, 10, -4 },
{ 128998, 10, -4 },
{ 80174, 10, -4 }
},
y {
{ 36275, 10, -4 },
{ 24121, 10, -4 },
{ 25351, 10, -4 },
{ 13767, 10, -4 },
{ 33462, 10, -4 },
{ 93952, 10, -4 },
{ 107612, 10, -4 },
{ 90291, 10, -4 },
{ 32854, 10, -4 },
{ 39695, 10, -4 },
{ 30351, 10, -4 },
{ 15572, 10, -4 },
{ 98952, 10, -4 },
{ 113952, 10, -4 },
{ 45672, 10, -4 },
{ 41484, 10, -4 },
{ 34521, 10, -4 },
{ 47408, 10, -4 },
{ 56805, 10, -4 },
{ 53332, 10, -4 },
{ 64465, 10, -4 },
{ 62729, 10, -4 },
{ 39748, 10, -4 },
{ 26878, 10, -4 },
{ 21878, 10, -4 },
{ 21878, 10, -4 },
{ 11878, 10, -4 },
{ 33824, 10, -4 },
{ 23614, 10, -4 },
{ 11878, 10, -4 },
{ 6878, 10, -4 },
{ 25249, 10, -4 },
{ 18821, 10, -4 },
{ 2283, 10, -3 },
{ 30024, 10, -4 },
{ 13218, 10, -4 },
{ 27604, 10, -4 },
{ 10798, 10, -4 },
{ 17992, 10, -4 },
{ 596, 10, -3 },
{ 98952, 10, -4 },
{ 103952, 10, -4 },
{ 41582, 10, -4 },
{ 53705, 10, -4 },
{ 61554, 10, -4 },
{ 56432, 10, -4 },
{ 48582, 10, -4 },
{ 67565, 10, -4 },
{ 70292, 10, -4 },
{ 68929, 10, -4 },
{ 63806, 10, -4 },
{ 4731, 10, -3 },
{ 24978, 10, -4 },
{ 8778, 10, -4 },
{ 8778, 10, -4 },
{ 678, 10, -4 },
{ 12636, 10, -4 },
{ 35983, 10, -4 },
{ 8758, 10, -4 },
{ 32064, 10, -4 },
{ 4838, 10, -4 },
{ 4251, 10, -4 },
{ 0, 10, 0 },
{ 7669, 10, -4 },
{ 102052, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
17,
17,
18,
24,
24,
25,
26,
27,
30,
32,
34,
34,
35,
36,
37,
38
},
aid2 {
28,
33,
28,
32,
23,
25,
26,
27,
30,
31,
31,
33,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 914, 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 15
},
{
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 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 '00000371E07B39C06000000000000000000000000001600000003C60
8000000000000001D000001F04104800000C2CC5DE16B39F92C8160AAC0325F27C70C2F8B9612A
3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000000000400004000000000
080000000000000000'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)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-[2-(trifluorome
thyl)phenyl]sulfonyl-piperidine-2-carboxamide;2,2,2-trifluoroacetic acid"
},
{
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)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-1-[2-(trifluorome
thyl)phenyl]sulfonyl-2-piperidinecarboxamide;2,2,2-trifluoroacetic acid"
},
{
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)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl
]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide;2,2,2-trifluor
oacetic acid"
},
{
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)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[2-(triflu
oromethyl)phenyl]sulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid"
},
{
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)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[2-(triflu
oromethyl)phenyl]sulfonyl-piperidine-2-carboxamide;2,2,2-tris(fluoranyl)ethano
ic acid"
},
{
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)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-[2-(trifluorome
thyl)phenyl]sulfonyl-pipecolinamide;2,2,2-trifluoroacetic acid"
},
{
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.C2HF3O2/c1-33-16-11-9-15(10-12-16)
18-14-34-22(27-18)28-21(30)19-7-4-5-13-29(19)35(31,32)20-8-3-2-6-17(20)23(24,2
5)26;3-2(4,5)1(6)7/h2-3,6,8-12,14,19H,4-5,7,13H2,1H3,(H,27,28,30);(H,6,7)/t19-
;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JGJVAGQWJQRJIW-FSRHSHDFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "639.09324678"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H23F6N3O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "639.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=
C4C(F)(F)F.C(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC
=CC=C4C(F)(F)F.C(=O)(C(F)(F)F)O"
},
{
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 { 163, 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 "639.09324678"
}
},
count {
heavy-atom 42,
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 2,
tautomers -1
}
}
}