PC-Compounds ::= {
{
id {
id cid 53347899
},
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,
66,
67,
68,
69
},
element {
s,
s,
f,
f,
f,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
27,
28,
28,
29,
31,
31,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
41,
41,
41,
42,
43
},
aid2 {
9,
10,
17,
27,
30,
34,
42,
42,
42,
43,
43,
43,
26,
40,
41,
44,
68,
45,
69,
44,
45,
21,
24,
26,
30,
55,
29,
32,
30,
33,
22,
26,
46,
23,
47,
48,
25,
49,
50,
25,
51,
52,
53,
54,
28,
29,
31,
56,
57,
32,
58,
59,
34,
35,
60,
36,
37,
38,
61,
39,
62,
40,
63,
40,
64,
65,
66,
67,
44,
45
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 17,
top 26,
bottom 22,
below 46,
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,
66,
67,
68,
69
},
conformers {
{
x {
{ 129199, 10, -4 },
{ 85422, 10, -4 },
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 81982, 10, -4 },
{ 85643, 10, -4 },
{ 95643, 10, -4 },
{ 139199, 10, -4 },
{ 119199, 10, -4 },
{ 111878, 10, -4 },
{ 67461, 10, -4 },
{ 25981, 10, -4 },
{ 107963, 10, -4 },
{ 1732, 10, -3 },
{ 99303, 10, -4 },
{ 129199, 10, -4 },
{ 103218, 10, -4 },
{ 137859, 10, -4 },
{ 93512, 10, -4 },
{ 120538, 10, -4 },
{ 120538, 10, -4 },
{ 129199, 10, -4 },
{ 137859, 10, -4 },
{ 137859, 10, -4 },
{ 111878, 10, -4 },
{ 129199, 10, -4 },
{ 120538, 10, -4 },
{ 137859, 10, -4 },
{ 94558, 10, -4 },
{ 120538, 10, -4 },
{ 129199, 10, -4 },
{ 83731, 10, -4 },
{ 78731, 10, -4 },
{ 79664, 10, -4 },
{ 85541, 10, -4 },
{ 69718, 10, -4 },
{ 81474, 10, -4 },
{ 65651, 10, -4 },
{ 71529, 10, -4 },
{ 57516, 10, -4 },
{ 866, 10, -3 },
{ 90643, 10, -4 },
{ 1732, 10, -3 },
{ 99303, 10, -4 },
{ 120538, 10, -4 },
{ 118418, 10, -4 },
{ 114433, 10, -4 },
{ 133184, 10, -4 },
{ 125213, 10, -4 },
{ 139979, 10, -4 },
{ 143965, 10, -4 },
{ 143965, 10, -4 },
{ 139979, 10, -4 },
{ 103218, 10, -4 },
{ 115169, 10, -4 },
{ 143228, 10, -4 },
{ 115169, 10, -4 },
{ 129199, 10, -4 },
{ 72565, 10, -4 },
{ 91707, 10, -4 },
{ 66074, 10, -4 },
{ 85118, 10, -4 },
{ 59485, 10, -4 },
{ 56868, 10, -4 },
{ 5135, 10, -3 },
{ 58164, 10, -4 },
{ 3135, 10, -3 },
{ 113332, 10, -4 }
},
y {
{ 45778, 10, -4 },
{ 59845, 10, -4 },
{ 53924, 10, -4 },
{ 67584, 10, -4 },
{ 50264, 10, -4 },
{ 104187, 10, -4 },
{ 117847, 10, -4 },
{ 100527, 10, -4 },
{ 45778, 10, -4 },
{ 45778, 10, -4 },
{ 45778, 10, -4 },
{ 7211, 10, -4 },
{ 58924, 10, -4 },
{ 109187, 10, -4 },
{ 73924, 10, -4 },
{ 124187, 10, -4 },
{ 55778, 10, -4 },
{ 60778, 10, -4 },
{ 20778, 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 },
{ 55778, 10, -4 },
{ 20778, 10, -4 },
{ 15778, 10, -4 },
{ 43753, 10, -4 },
{ 52413, 10, -4 },
{ 34618, 10, -4 },
{ 26528, 10, -4 },
{ 33572, 10, -4 },
{ 17392, 10, -4 },
{ 24437, 10, -4 },
{ 16347, 10, -4 },
{ 6166, 10, -4 },
{ 58924, 10, -4 },
{ 109187, 10, -4 },
{ 63924, 10, -4 },
{ 114187, 10, -4 },
{ 54578, 10, -4 },
{ 76604, 10, -4 },
{ 69701, 10, -4 },
{ 80527, 10, -4 },
{ 80527, 10, -4 },
{ 54951, 10, -4 },
{ 61854, 10, -4 },
{ 69701, 10, -4 },
{ 76604, 10, -4 },
{ 66978, 10, -4 },
{ 33878, 10, -4 },
{ 33878, 10, -4 },
{ 17678, 10, -4 },
{ 9577, 10, -4 },
{ 53062, 10, -4 },
{ 27176, 10, -4 },
{ 38588, 10, -4 },
{ 12376, 10, -4 },
{ 23789, 10, -4 },
{ 12332, 10, -4 },
{ 5518, 10, -4 },
{ 0, 10, 0 },
{ 62024, 10, -4 },
{ 112287, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
19,
19,
20,
20,
21,
27,
27,
28,
31,
33,
35,
35,
36,
37,
38,
39
},
aid2 {
30,
34,
29,
32,
30,
33,
26,
28,
29,
31,
32,
34,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 792, 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 18
},
{
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 3
},
{
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 '00000371E07BBDC06000000000000000000000000001600000003C58
8000000000000001F000001F04104800000C2CC5DE16BF9F92C8160AAC0335F77C70C2F8B9712A
3909D83DBE6C988C66F2E4B9BB9430286CD113C8E82798D8830E20000000000000004000000000
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-pyridylsulfo
nyl)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-pyridinylsul
fonyl)-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-pyridin-3-ylsulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic 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-pyridin-3-
ylsulfonylpiperidine-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-pyridin-3-
ylsulfonyl-piperidine-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic 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-pyridylsulfo
nyl)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/C21H22N4O4S2.2C2HF3O2/c1-29-16-9-7-15(8-10-16)18-
14-30-21(23-18)24-20(26)19-6-2-3-12-25(19)31(27,28)17-5-4-11-22-13-17;2*3-2(4,
5)1(6)7/h4-5,7-11,13-14,19H,2-3,6,12H2,1H3,(H,23,24,26);2*(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 "CPDVESDMOVAASK-JQDLGSOUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "686.09397506"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H24F6N4O8S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "686.6"
},
{
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=CN=CC=
C4.C(=O)(C(F)(F)F)O.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=CN
=CC=C4.C(=O)(C(F)(F)F)O.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 { 213, 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 "686.09397506"
}
},
count {
heavy-atom 45,
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 3,
tautomers -1
}
}
}