PC-Compounds ::= {
{
id {
id cid 53347919
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
20,
21,
21,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
36,
36,
36,
37
},
aid2 {
22,
29,
25,
37,
37,
37,
19,
20,
35,
36,
38,
61,
38,
14,
18,
20,
19,
22,
48,
22,
28,
15,
19,
39,
16,
40,
41,
17,
42,
43,
18,
44,
45,
46,
47,
21,
23,
24,
25,
49,
26,
50,
27,
27,
51,
52,
29,
30,
53,
31,
32,
33,
54,
34,
55,
35,
56,
35,
57,
58,
59,
60,
38
},
order {
single,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 11,
top 19,
bottom 15,
below 39,
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 },
{ 118463, 10, -4 },
{ 64232, 10, -4 },
{ 50571, 10, -4 },
{ 54232, 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 },
{ 109803, 10, -4 },
{ 118463, 10, -4 },
{ 118463, 10, -4 },
{ 127123, 10, -4 },
{ 127123, 10, -4 },
{ 50675, 10, -4 },
{ 55675, 10, -4 },
{ 40729, 10, -4 },
{ 34852, 10, -4 },
{ 36662, 10, -4 },
{ 24906, 10, -4 },
{ 26717, 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 },
{ 104433, 10, -4 },
{ 118463, 10, -4 },
{ 132493, 10, -4 },
{ 132493, 10, -4 },
{ 53153, 10, -4 },
{ 37373, 10, -4 },
{ 40306, 10, -4 },
{ 21262, 10, -4 },
{ 24195, 10, -4 },
{ 0, 10, 0 },
{ 1372, 10, -4 },
{ 10032, 10, -4 },
{ 81921, 10, -4 }
},
y {
{ 30055, 10, -4 },
{ 0, 10, 0 },
{ 8475, 10, -3 },
{ 8841, 10, -3 },
{ 10207, 10, -3 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 40817, 10, -4 },
{ 9341, 10, -3 },
{ 10841, 10, -3 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 44067, 10, -4 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 36636, 10, -4 },
{ 27976, 10, -4 },
{ 37681, 10, -4 },
{ 29591, 10, -4 },
{ 46817, 10, -4 },
{ 30636, 10, -4 },
{ 47862, 10, -4 },
{ 39772, 10, -4 },
{ 32727, 10, -4 },
{ 9341, 10, -3 },
{ 9841, 10, -3 },
{ 388, 10, -2 },
{ 60826, 10, -4 },
{ 53923, 10, -4 },
{ 6475, 10, -3 },
{ 6475, 10, -3 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ 39174, 10, -4 },
{ 46077, 10, -4 },
{ 512, 10, -2 },
{ 119, 10, -2 },
{ 362, 10, -2 },
{ 281, 10, -2 },
{ 119, 10, -2 },
{ 22312, 10, -4 },
{ 23927, 10, -4 },
{ 51833, 10, -4 },
{ 2562, 10, -3 },
{ 53526, 10, -4 },
{ 36371, 10, -4 },
{ 27711, 10, -4 },
{ 29083, 10, -4 },
{ 9651, 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,
13,
13,
14,
21,
21,
23,
24,
25,
26,
28,
30,
30,
31,
32,
33,
34
},
aid2 {
22,
29,
22,
28,
19,
23,
24,
25,
26,
27,
27,
29,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 715, 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 11
},
{
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 '00000371E07B39C04000000000000000000000000001600000003C60
8000000000000001D000001F04100800000C2CC5DE1EB39F93C81608AC0325F27C0082F8A9652A
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-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)thiazol-2-y
l]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)-1-[(3-fluorophenyl)-oxomethyl]-N-[4-(4-methoxyphenyl)
-2-thiazolyl]-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)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphen
yl)-1,3-thiazol-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-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazo
l-2-yl]piperidine-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)-1-(3-fluorophenyl)carbonyl-N-[4-(4-methoxyphenyl)-1,3
-thiazol-2-yl]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-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)thiazol-2-y
l]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/C23H22FN3O3S.C2HF3O2/c1-30-18-10-8-15(9-11-18)19-
14-31-23(25-19)26-21(28)20-7-2-3-12-27(20)22(29)16-5-4-6-17(24)13-16;3-2(4,5)1
(6)7/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3,(H,25,26,28);(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 "WFRREEWBOIKDCN-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 "553.12945466"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H23F4N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "553.5"
},
{
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)
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]3CCCCN3C(=O)C4=CC(=CC
=C4)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 { 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 "553.12945466"
}
},
count {
heavy-atom 38,
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
}
}
}