PC-Compounds ::= {
{
id {
id cid 46359012
},
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
},
element {
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25
},
aid2 {
12,
20,
25,
10,
11,
13,
12,
14,
35,
13,
15,
36,
13,
16,
8,
9,
12,
26,
10,
27,
28,
11,
29,
30,
31,
32,
33,
34,
17,
37,
38,
16,
18,
19,
20,
39,
40,
21,
41,
22,
42,
23,
22,
43,
44,
24,
45,
25,
46,
47
},
order {
double,
single,
single,
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,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 97619, 10, -4 },
{ 128497, 10, -4 },
{ 62619, 10, -4 },
{ 97619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 52619, 10, -4 },
{ 107619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 112619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 122619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 128497, 10, -4 },
{ 138007, 10, -4 },
{ 138007, 10, -4 },
{ 85719, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 94519, 10, -4 },
{ 48709, 10, -4 },
{ 113445, 10, -4 },
{ 106542, 10, -4 },
{ 106793, 10, -4 },
{ 113695, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 126581, 10, -4 },
{ 143023, 10, -4 },
{ 143023, 10, -4 }
},
y {
{ 14395, 10, -4 },
{ -19676, 10, -4 },
{ 5735, 10, -4 },
{ -2925, 10, -4 },
{ 13782, 10, -4 },
{ -2312, 10, -4 },
{ 5735, 10, -4 },
{ 14395, 10, -4 },
{ -2925, 10, -4 },
{ 14395, 10, -4 },
{ -2925, 10, -4 },
{ 5735, 10, -4 },
{ 5735, 10, -4 },
{ -2925, 10, -4 },
{ 10735, 10, -4 },
{ 735, 10, -4 },
{ -11585, 10, -4 },
{ 15735, 10, -4 },
{ -4265, 10, -4 },
{ -11585, 10, -4 },
{ 10735, 10, -4 },
{ 735, 10, -4 },
{ -3495, 10, -4 },
{ -6585, 10, -4 },
{ -16585, 10, -4 },
{ 366, 10, -4 },
{ 16516, 10, -4 },
{ 20501, 10, -4 },
{ -9031, 10, -4 },
{ -5046, 10, -4 },
{ 20501, 10, -4 },
{ 16516, 10, -4 },
{ -5046, 10, -4 },
{ -9031, 10, -4 },
{ -8295, 10, -4 },
{ 19676, 10, -4 },
{ -805, 10, -4 },
{ 3181, 10, -4 },
{ -13706, 10, -4 },
{ -17691, 10, -4 },
{ 21935, 10, -4 },
{ -10465, 10, -4 },
{ 13835, 10, -4 },
{ -2365, 10, -4 },
{ 2401, 10, -4 },
{ -2941, 10, -4 },
{ -2023, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
6,
6,
15,
15,
16,
18,
19,
20,
21,
23,
24
},
aid2 {
20,
25,
13,
15,
13,
16,
16,
18,
19,
21,
22,
23,
22,
24,
25
}
}
}
}
}
},
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 { 453, 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 4
},
{
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 '00000371E07BB0000000000000000000000000000001624000003C40
0000000000005801FC00001E00100000000D0CE1960631D4B7C99440A801AD72F40082882DA532
A00999A13E7CD88C6EBAC4BD9B963928EED613C8E9A79C48000A00000000000000200000000000
000040000000000000'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 "1-(1H-benzimidazol-2-yl)-N-[2-(2-furyl)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 "1-(1H-benzimidazol-2-yl)-N-[2-(2-furanyl)ethyl]-4-piperidi
necarboxamide"
},
{
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 "1-(1H-benzimidazol-2-yl)-N-[2-(furan-2-yl)et
hyl]piperidine-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 "1-(1H-benzimidazol-2-yl)-N-[2-(furan-2-yl)ethyl]piperidine
-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 "1-(1H-benzimidazol-2-yl)-N-[2-(furan-2-yl)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 "1-(1H-benzimidazol-2-yl)-N-[2-(2-furyl)ethyl]isonipecotami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22N4O2/c24-18(20-10-7-15-4-3-13-25-15)14-8-11
-23(12-9-14)19-21-16-5-1-2-6-17(16)22-19/h1-6,13-14H,7-12H2,(H,20,24)(H,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BTTJUIABVKVRFL-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 { 28, 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 "338.17427596"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCC1C(=O)NCCC2=CC=CO2)C3=NC4=CC=CC=C4N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCC1C(=O)NCCC2=CC=CO2)C3=NC4=CC=CC=C4N3"
},
{
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 { 742, 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 "338.17427596"
}
},
count {
heavy-atom 25,
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
}
}
}