PC-Compounds ::= {
{
id {
id cid 53347893
},
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,
29,
29,
30,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
40,
40,
40,
41
},
aid2 {
9,
10,
15,
24,
28,
33,
31,
31,
31,
41,
41,
41,
23,
39,
40,
42,
65,
42,
18,
21,
23,
28,
52,
28,
32,
19,
23,
43,
20,
44,
45,
22,
46,
47,
22,
48,
49,
50,
51,
25,
26,
27,
53,
29,
54,
30,
31,
30,
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 {
{ 25981, 10, -4 },
{ 69757, 10, -4 },
{ 0, 10, 0 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 3624, 10, -3 },
{ 399, 10, -2 },
{ 499, 10, -2 },
{ 35981, 10, -4 },
{ 15981, 10, -4 },
{ 43301, 10, -4 },
{ 87718, 10, -4 },
{ 6222, 10, -3 },
{ 5356, 10, -3 },
{ 25981, 10, -4 },
{ 51962, 10, -4 },
{ 61667, 10, -4 },
{ 34641, 10, -4 },
{ 34641, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 43301, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 60622, 10, -4 },
{ 34641, 10, -4 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 71448, 10, -4 },
{ 76448, 10, -4 },
{ 75516, 10, -4 },
{ 85461, 10, -4 },
{ 69638, 10, -4 },
{ 89528, 10, -4 },
{ 73705, 10, -4 },
{ 83651, 10, -4 },
{ 97663, 10, -4 },
{ 449, 10, -2 },
{ 5356, 10, -3 },
{ 34641, 10, -4 },
{ 40747, 10, -4 },
{ 36762, 10, -4 },
{ 29966, 10, -4 },
{ 21996, 10, -4 },
{ 11215, 10, -4 },
{ 152, 10, -2 },
{ 152, 10, -2 },
{ 11215, 10, -4 },
{ 51962, 10, -4 },
{ 11951, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 25981, 10, -4 },
{ 82615, 10, -4 },
{ 89105, 10, -4 },
{ 63472, 10, -4 },
{ 95694, 10, -4 },
{ 70061, 10, -4 },
{ 97015, 10, -4 },
{ 103829, 10, -4 },
{ 98311, 10, -4 },
{ 6759, 10, -3 }
},
y {
{ 45778, 10, -4 },
{ 59845, 10, -4 },
{ 10778, 10, -4 },
{ 7117, 10, -4 },
{ 24438, 10, -4 },
{ 104187, 10, -4 },
{ 117847, 10, -4 },
{ 100527, 10, -4 },
{ 45778, 10, -4 },
{ 45778, 10, -4 },
{ 45778, 10, -4 },
{ 7211, 10, -4 },
{ 109187, 10, -4 },
{ 124187, 10, -4 },
{ 55778, 10, -4 },
{ 60778, 10, -4 },
{ 45832, 10, -4 },
{ 60778, 10, -4 },
{ 70778, 10, -4 },
{ 75778, 10, -4 },
{ 60778, 10, -4 },
{ 70778, 10, -4 },
{ 55778, 10, -4 },
{ 35778, 10, -4 },
{ 30778, 10, -4 },
{ 30778, 10, -4 },
{ 20778, 10, -4 },
{ 55778, 10, -4 },
{ 20778, 10, -4 },
{ 15778, 10, -4 },
{ 15778, 10, -4 },
{ 43753, 10, -4 },
{ 52413, 10, -4 },
{ 34618, 10, -4 },
{ 33572, 10, -4 },
{ 26528, 10, -4 },
{ 24437, 10, -4 },
{ 17392, 10, -4 },
{ 16347, 10, -4 },
{ 6166, 10, -4 },
{ 109187, 10, -4 },
{ 114187, 10, -4 },
{ 54578, 10, -4 },
{ 69701, 10, -4 },
{ 76604, 10, -4 },
{ 80527, 10, -4 },
{ 80527, 10, -4 },
{ 61854, 10, -4 },
{ 54951, 10, -4 },
{ 76604, 10, -4 },
{ 69701, 10, -4 },
{ 66978, 10, -4 },
{ 33878, 10, -4 },
{ 33878, 10, -4 },
{ 17678, 10, -4 },
{ 9577, 10, -4 },
{ 53062, 10, -4 },
{ 38588, 10, -4 },
{ 27176, 10, -4 },
{ 23789, 10, -4 },
{ 12376, 10, -4 },
{ 0, 10, 0 },
{ 5518, 10, -4 },
{ 12332, 10, -4 },
{ 112287, 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,
29,
32,
34,
34,
35,
36,
37,
38
},
aid2 {
28,
33,
28,
32,
23,
25,
26,
27,
29,
30,
30,
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
3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000080000000004000010000
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)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-[3-(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-[3-(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-[3-(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-[3-(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-[3-(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-[3-(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/c1-33-17-10-8-15(9-11-17)1
9-14-34-22(27-19)28-21(30)20-7-2-3-12-29(20)35(31,32)18-6-4-5-16(13-18)23(24,2
5)26;3-2(4,5)1(6)7/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3,(H,27,28,30);(H,6,7)/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 "JXKUBXFDWYJMHL-VEIFNGETSA-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(
=C4)C(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(=C4)C(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
}
}
}