PC-Compounds ::= {
{
id {
id cid 25195495
},
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
},
element {
s,
f,
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33
},
aid2 {
18,
20,
34,
15,
17,
24,
31,
9,
13,
15,
14,
17,
46,
16,
20,
10,
14,
35,
11,
36,
37,
12,
38,
39,
13,
40,
41,
42,
43,
44,
45,
16,
18,
19,
21,
22,
23,
25,
26,
27,
24,
28,
29,
47,
30,
48,
49,
50,
32,
51,
33,
52,
31,
53,
30,
54,
55,
56,
34,
57,
34,
58
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 14,
below 35,
parity clockwise,
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
},
conformers {
{
x {
{ 50981, 10, -4 },
{ 92113, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 72764, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 37891, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54071, 10, -4 },
{ 54641, 10, -4 },
{ 40981, 10, -4 },
{ 63582, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 35103, 10, -4 },
{ 71013, 10, -4 },
{ 65661, 10, -4 },
{ 72764, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 786, 10, -2 },
{ 80524, 10, -4 },
{ 75171, 10, -4 },
{ 82603, 10, -4 },
{ 4269, 10, -3 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 40119, 10, -4 },
{ 31459, 10, -4 },
{ 30087, 10, -4 },
{ 69724, 10, -4 },
{ 61053, 10, -4 },
{ 7469, 10, -3 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 848, 10, -2 },
{ 85131, 10, -4 },
{ 7646, 10, -3 }
},
y {
{ 41149, 10, -4 },
{ 19278, 10, -4 },
{ 10761, 10, -4 },
{ -14239, 10, -4 },
{ -47287, 10, -4 },
{ 10761, 10, -4 },
{ -14239, 10, -4 },
{ 31639, 10, -4 },
{ 761, 10, -4 },
{ -4239, 10, -4 },
{ 761, 10, -4 },
{ 10761, 10, -4 },
{ 15761, 10, -4 },
{ -4239, 10, -4 },
{ 15761, 10, -4 },
{ 25761, 10, -4 },
{ -19239, 10, -4 },
{ 31639, 10, -4 },
{ -29239, 10, -4 },
{ 41149, 10, -4 },
{ 28548, 10, -4 },
{ -34239, 10, -4 },
{ -34239, 10, -4 },
{ -44239, 10, -4 },
{ 49239, 10, -4 },
{ 3524, 10, -3 },
{ 18767, 10, -4 },
{ -31192, 10, -4 },
{ -44239, 10, -4 },
{ -49239, 10, -4 },
{ -39239, 10, -4 },
{ 3215, 10, -3 },
{ 15677, 10, -4 },
{ 22368, 10, -4 },
{ 3861, 10, -4 },
{ -8989, 10, -4 },
{ -8989, 10, -4 },
{ 1837, 10, -4 },
{ -5065, 10, -4 },
{ 16587, 10, -4 },
{ 9684, 10, -4 },
{ 2051, 10, -3 },
{ 2051, 10, -3 },
{ -5316, 10, -4 },
{ 1587, 10, -4 },
{ -17339, 10, -4 },
{ -31139, 10, -4 },
{ 52884, 10, -4 },
{ 54255, 10, -4 },
{ 45595, 10, -4 },
{ 41304, 10, -4 },
{ 14618, 10, -4 },
{ -25299, 10, -4 },
{ -47339, 10, -4 },
{ -55439, 10, -4 },
{ -39239, 10, -4 },
{ 36298, 10, -4 },
{ 9612, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
8,
8,
9,
16,
19,
19,
21,
21,
22,
22,
23,
24,
26,
27,
28,
29,
32,
33
},
aid2 {
18,
20,
24,
31,
16,
20,
14,
18,
22,
23,
26,
27,
24,
28,
29,
30,
32,
33,
31,
30,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 734, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B31004000000000000000000000000001624000003C60
8000000000004801FC00001F04100000000C2CE1DE0E3287D3C81448AC03AD72D40082F8A06728
38089895BE4CC80C6632E4B53B963928E4D611E8E987BFDFB28E80000100001800000000020000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-thiazole-4-carbony
l]-2-piperidyl]methyl]benzofuran-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(2S)-1-[[5-(4-fluorophenyl)-2-methyl-4-thiazolyl]-oxom
ethyl]-2-piperidinyl]methyl]-4-benzofurancarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-
thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-car
bonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(2S)-1-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]
carbonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-thiazole-4-carbony
l]-2-piperidyl]methyl]benzofuran-4-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)1
1-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-
12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZJXIUGNEAIHSBI-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "477.15224097"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H24FN3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "477.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCCC3CNC(=O)C4=C5C=COC
5=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCC[C@H]3CNC(=O)C4=C5C
=COC5=CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 104, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "477.15224097"
}
},
count {
heavy-atom 34,
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 1,
tautomers -1
}
}
}