PC-Compounds ::= {
{
id {
id cid 66786395
},
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
},
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,
c,
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,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
13,
20,
9,
11,
13,
12,
14,
36,
12,
15,
13,
20,
37,
8,
9,
12,
27,
10,
28,
29,
30,
31,
11,
32,
33,
34,
35,
15,
16,
17,
18,
38,
19,
39,
19,
40,
41,
21,
22,
23,
24,
42,
25,
43,
26,
44,
26,
45,
46
},
order {
double,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 12,
below 27,
parity any,
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
},
conformers {
{
x {
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 52619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 122619, 10, -4 },
{ 122619, 10, -4 },
{ 127619, 10, -4 },
{ 59519, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 48709, 10, -4 },
{ 95719, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 109519, 10, -4 },
{ 109519, 10, -4 },
{ 125719, 10, -4 },
{ 125719, 10, -4 },
{ 133819, 10, -4 }
},
y {
{ 1366, 10, -3 },
{ 2232, 10, -3 },
{ -366, 10, -3 },
{ -4273, 10, -4 },
{ -20368, 10, -4 },
{ 5, 10, -1 },
{ -1232, 10, -3 },
{ -20981, 10, -4 },
{ -366, 10, -3 },
{ -20981, 10, -4 },
{ -1232, 10, -3 },
{ -1232, 10, -3 },
{ 5, 10, -1 },
{ -7321, 10, -4 },
{ -1732, 10, -3 },
{ -2321, 10, -4 },
{ -2232, 10, -3 },
{ -7321, 10, -4 },
{ -1732, 10, -3 },
{ 1366, 10, -3 },
{ 1366, 10, -3 },
{ 5, 10, -1 },
{ 2232, 10, -3 },
{ 5, 10, -1 },
{ 2232, 10, -3 },
{ 1366, 10, -3 },
{ -6951, 10, -4 },
{ -23101, 10, -4 },
{ -27087, 10, -4 },
{ 2446, 10, -4 },
{ -154, 10, -3 },
{ -27087, 10, -4 },
{ -23101, 10, -4 },
{ -16306, 10, -4 },
{ -8335, 10, -4 },
{ 162, 10, -3 },
{ -369, 10, -4 },
{ 3879, 10, -4 },
{ -28521, 10, -4 },
{ -4221, 10, -4 },
{ -2042, 10, -3 },
{ -369, 10, -4 },
{ 2769, 10, -3 },
{ -369, 10, -4 },
{ 2769, 10, -3 },
{ 1366, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
7,
14,
14,
15,
16,
17,
18,
21,
21,
22,
23,
24,
25
},
aid2 {
12,
14,
12,
15,
12,
15,
16,
17,
18,
19,
19,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 52, 10, 1 }
},
{
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 3
},
{
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 2
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000D08C19F0431D0B7C99000A8032772740082802DA512
A00999213874D88868B2C0DD91942108689722C8C9A71888008E00000000000000200000000000
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 "3-(1H-benzimidazol-2-yl)-N-benzoyl-piperidine-1-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 "3-(1H-benzimidazol-2-yl)-N-benzoyl-1-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 "3-(1H-benzimidazol-2-yl)-N-benzoylpiperidine
-1-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 "3-(1H-benzimidazol-2-yl)-N-benzoylpiperidine-1-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 "3-(1H-benzimidazol-2-yl)-N-(phenylcarbonyl)piperidine-1-ca
rboxamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-benzoyl-piperidine-1-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H20N4O2/c25-19(14-7-2-1-3-8-14)23-20(26)24-12-
6-9-15(13-24)18-21-16-10-4-5-11-17(16)22-18/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,
21,22)(H,23,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SZPLVHJRMFDURB-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 "348.15862589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(CN(C1)C(=O)NC(=O)C2=CC=CC=C2)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 "C1CC(CN(C1)C(=O)NC(=O)C2=CC=CC=C2)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 { 781, 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 "348.15862589"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}