PC-Compounds ::= {
{
id {
id cid 52120476
},
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
},
element {
cl,
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,
h,
h,
h,
h,
h,
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,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
28,
13,
18,
22,
11,
12,
14,
13,
15,
16,
7,
18,
22,
9,
10,
13,
29,
11,
30,
31,
12,
32,
33,
34,
35,
36,
37,
18,
38,
39,
17,
40,
41,
20,
42,
43,
19,
44,
45,
21,
46,
47,
48,
49,
50,
51,
52,
53,
23,
24,
25,
26,
54,
27,
55,
28,
56,
28,
57
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
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
},
conformers {
{
x {
{ 2181, 10, -3 },
{ 48907, 10, -4 },
{ 47861, 10, -4 },
{ 57567, 10, -4 },
{ 66227, 10, -4 },
{ 39771, 10, -4 },
{ 3308, 10, -3 },
{ 57567, 10, -4 },
{ 48907, 10, -4 },
{ 66227, 10, -4 },
{ 48907, 10, -4 },
{ 66227, 10, -4 },
{ 57567, 10, -4 },
{ 57567, 10, -4 },
{ 66227, 10, -4 },
{ 74888, 10, -4 },
{ 74888, 10, -4 },
{ 48907, 10, -4 },
{ 74888, 10, -4 },
{ 83548, 10, -4 },
{ 83548, 10, -4 },
{ 3808, 10, -3 },
{ 34013, 10, -4 },
{ 3989, 10, -3 },
{ 24067, 10, -4 },
{ 35823, 10, -4 },
{ 2, 10, 0 },
{ 25878, 10, -4 },
{ 62936, 10, -4 },
{ 46786, 10, -4 },
{ 42801, 10, -4 },
{ 72333, 10, -4 },
{ 68348, 10, -4 },
{ 42801, 10, -4 },
{ 46786, 10, -4 },
{ 68348, 10, -4 },
{ 72333, 10, -4 },
{ 59688, 10, -4 },
{ 63673, 10, -4 },
{ 64107, 10, -4 },
{ 60121, 10, -4 },
{ 70902, 10, -4 },
{ 78873, 10, -4 },
{ 77008, 10, -4 },
{ 80993, 10, -4 },
{ 72767, 10, -4 },
{ 68782, 10, -4 },
{ 86648, 10, -4 },
{ 88917, 10, -4 },
{ 80448, 10, -4 },
{ 86648, 10, -4 },
{ 88917, 10, -4 },
{ 80448, 10, -4 },
{ 46056, 10, -4 },
{ 20423, 10, -4 },
{ 39467, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ -64283, 10, -4 },
{ 34283, 10, -4 },
{ -25662, 10, -4 },
{ -717, 10, -4 },
{ 34283, 10, -4 },
{ -1165, 10, -3 },
{ -19081, 10, -4 },
{ 19283, 10, -4 },
{ 14283, 10, -4 },
{ 14283, 10, -4 },
{ 4283, 10, -4 },
{ 4283, 10, -4 },
{ 29283, 10, -4 },
{ -10717, 10, -4 },
{ 44283, 10, -4 },
{ 29283, 10, -4 },
{ 49283, 10, -4 },
{ -15717, 10, -4 },
{ 59283, 10, -4 },
{ 34283, 10, -4 },
{ 64283, 10, -4 },
{ -27741, 10, -4 },
{ -36877, 10, -4 },
{ -44967, 10, -4 },
{ -37922, 10, -4 },
{ -54102, 10, -4 },
{ -47058, 10, -4 },
{ -55148, 10, -4 },
{ 22383, 10, -4 },
{ 20109, 10, -4 },
{ 13207, 10, -4 },
{ 13207, 10, -4 },
{ 20109, 10, -4 },
{ 536, 10, -3 },
{ -1543, 10, -4 },
{ -1543, 10, -4 },
{ 536, 10, -3 },
{ -16543, 10, -4 },
{ -964, 10, -3 },
{ 50109, 10, -4 },
{ 43206, 10, -4 },
{ 24534, 10, -4 },
{ 24534, 10, -4 },
{ 43457, 10, -4 },
{ 5036, 10, -3 },
{ 65109, 10, -4 },
{ 58206, 10, -4 },
{ 28914, 10, -4 },
{ 37383, 10, -4 },
{ 39652, 10, -4 },
{ 58914, 10, -4 },
{ 67383, 10, -4 },
{ 69652, 10, -4 },
{ -44319, 10, -4 },
{ -32906, 10, -4 },
{ -59118, 10, -4 },
{ -47706, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
6,
7,
23,
23,
24,
25,
26,
27
},
aid2 {
18,
22,
7,
18,
22,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 479, 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 5
},
{
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 0
},
{
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 8
},
{
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 '00000371E07BB0000400000000000000000000000001600000003C40
0000000000000001C000001E02080000000D02C19A24320083000440AA02217210009200002C05
001A8821B80ED80A66B281B7399F310064CE0198A9879CC8208E04000000000000000800000000
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 "N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl
]-N-ethyl-piperidine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl
]-N-ethyl-4-piperidinecarboxamide"
},
{
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 "N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl
]methyl]-N-ethylpiperidine-4-carboxamide"
},
{
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 "N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl
]-N-ethylpiperidine-4-carboxamide"
},
{
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 "N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl
]-N-ethyl-piperidine-4-carboxamide"
},
{
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 "N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl
]-N-ethyl-isonipecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H29ClN4O2/c1-3-5-12-26(4-2)21(27)17-10-13-25(1
4-11-17)15-19-23-24-20(28-19)16-6-8-18(22)9-7-16/h6-9,17H,3-5,10-15H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IETIBKNILYSBQA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.1979039"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H29ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN(CC)C(=O)C1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN(CC)C(=O)C1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl"
},
{
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 { 625, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.1979039"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}