PC-Compounds ::= {
{
id {
id cid 53347921
},
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
},
element {
s,
f,
f,
f,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
35,
36
},
aid2 {
21,
28,
36,
36,
36,
18,
19,
34,
35,
37,
61,
37,
13,
17,
19,
18,
21,
47,
21,
27,
14,
18,
38,
15,
39,
40,
16,
41,
42,
17,
43,
44,
45,
46,
20,
22,
23,
24,
48,
25,
49,
26,
50,
26,
51,
52,
28,
29,
53,
30,
31,
32,
54,
33,
55,
34,
56,
34,
57,
58,
59,
60,
37
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 10,
top 18,
bottom 14,
below 38,
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
},
conformers {
{
x {
{ 65456, 10, -4 },
{ 50571, 10, -4 },
{ 54232, 10, -4 },
{ 64232, 10, -4 },
{ 83822, 10, -4 },
{ 92482, 10, -4 },
{ 10894, 10, -4 },
{ 76552, 10, -4 },
{ 67892, 10, -4 },
{ 101142, 10, -4 },
{ 75162, 10, -4 },
{ 57366, 10, -4 },
{ 92482, 10, -4 },
{ 92482, 10, -4 },
{ 101142, 10, -4 },
{ 109803, 10, -4 },
{ 109803, 10, -4 },
{ 83822, 10, -4 },
{ 101142, 10, -4 },
{ 109803, 10, -4 },
{ 66501, 10, -4 },
{ 118463, 10, -4 },
{ 109803, 10, -4 },
{ 127123, 10, -4 },
{ 118463, 10, -4 },
{ 127123, 10, -4 },
{ 50675, 10, -4 },
{ 55675, 10, -4 },
{ 40729, 10, -4 },
{ 36662, 10, -4 },
{ 34852, 10, -4 },
{ 26717, 10, -4 },
{ 24906, 10, -4 },
{ 20839, 10, -4 },
{ 5016, 10, -4 },
{ 59232, 10, -4 },
{ 67892, 10, -4 },
{ 92482, 10, -4 },
{ 90362, 10, -4 },
{ 86376, 10, -4 },
{ 105128, 10, -4 },
{ 97157, 10, -4 },
{ 115908, 10, -4 },
{ 111923, 10, -4 },
{ 111923, 10, -4 },
{ 115908, 10, -4 },
{ 75162, 10, -4 },
{ 118463, 10, -4 },
{ 104433, 10, -4 },
{ 132493, 10, -4 },
{ 118463, 10, -4 },
{ 132493, 10, -4 },
{ 53153, 10, -4 },
{ 40306, 10, -4 },
{ 37373, 10, -4 },
{ 24195, 10, -4 },
{ 21262, 10, -4 },
{ 0, 10, 0 },
{ 1372, 10, -4 },
{ 10032, 10, -4 },
{ 81921, 10, -4 }
},
y {
{ 26255, 10, -4 },
{ 8461, 10, -3 },
{ 9827, 10, -3 },
{ 8095, 10, -3 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 37017, 10, -4 },
{ 8961, 10, -3 },
{ 10461, 10, -3 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 40267, 10, -4 },
{ 412, 10, -2 },
{ 512, 10, -2 },
{ 562, 10, -2 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 112, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 112, 10, -2 },
{ 32836, 10, -4 },
{ 24176, 10, -4 },
{ 33881, 10, -4 },
{ 43017, 10, -4 },
{ 25791, 10, -4 },
{ 44062, 10, -4 },
{ 26836, 10, -4 },
{ 35972, 10, -4 },
{ 28927, 10, -4 },
{ 8961, 10, -3 },
{ 9461, 10, -3 },
{ 35, 10, -1 },
{ 57026, 10, -4 },
{ 50123, 10, -4 },
{ 6095, 10, -3 },
{ 6095, 10, -3 },
{ 50123, 10, -4 },
{ 57026, 10, -4 },
{ 35374, 10, -4 },
{ 42277, 10, -4 },
{ 474, 10, -2 },
{ 324, 10, -2 },
{ 81, 10, -2 },
{ 243, 10, -2 },
{ 0, 10, 0 },
{ 81, 10, -2 },
{ 18512, 10, -4 },
{ 48033, 10, -4 },
{ 20127, 10, -4 },
{ 49726, 10, -4 },
{ 2182, 10, -3 },
{ 32571, 10, -4 },
{ 23911, 10, -4 },
{ 25283, 10, -4 },
{ 9271, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
12,
12,
13,
20,
20,
22,
23,
24,
25,
27,
29,
29,
30,
31,
32,
33
},
aid2 {
21,
28,
21,
27,
18,
22,
23,
24,
25,
26,
26,
28,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 674, 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 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 5
},
{
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 '00000371E07B39804000000000000000000000000001600000003C60
8000000000000001D000001F04100800000C2CC5DE16B39F93C81608AC0325F27C0082F8A9652A
39098835BE2CD88C66B2A4BD3B9431286CD71388A9A798D8838E20000000000000004000000000
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-benzoyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]piperidi
ne-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)-1-benzoyl-N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-piper
idinecarboxamide;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)-1-benzoyl-N-[4-(4-methoxyphenyl)-1,3-th
iazol-2-yl]piperidine-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)-1-benzoyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pip
eridine-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-(phenylcar
bonyl)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)-1-benzoyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecoli
namide;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/C23H23N3O3S.C2HF3O2/c1-29-18-12-10-16(11-13-18)19
-15-30-23(24-19)25-21(27)20-9-5-6-14-26(20)22(28)17-7-3-2-4-8-17;3-2(4,5)1(6)7
/h2-4,7-8,10-13,15,20H,5-6,9,14H2,1H3,(H,24,25,27);(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 "MQADBDDGNVPPAU-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 "535.13887653"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H24F3N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "535.5"
},
{
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)C3CCCCN3C(=O)C4=CC=CC=C4.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]3CCCCN3C(=O)C4=CC=CC=
C4.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 { 137, 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 "535.13887653"
}
},
count {
heavy-atom 37,
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
}
}
}