PC-Compounds ::= {
{
id {
id cid 60566153
},
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
},
element {
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
26,
27,
28,
28,
28
},
aid2 {
21,
14,
27,
11,
12,
14,
13,
15,
38,
13,
16,
24,
27,
46,
9,
10,
13,
29,
11,
30,
31,
12,
32,
33,
34,
35,
36,
37,
17,
16,
18,
19,
20,
21,
22,
39,
23,
40,
24,
41,
25,
23,
42,
43,
26,
26,
44,
45,
28,
47,
48,
49
},
order {
single,
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,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 112619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 52619, 10, -4 },
{ 92619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 97619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97619, 10, -4 },
{ 112619, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 59519, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 86419, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 118819, 10, -4 },
{ 110719, 10, -4 },
{ 86419, 10, -4 },
{ 87249, 10, -4 },
{ 89519, 10, -4 },
{ 97988, 10, -4 }
},
y {
{ 1901, 10, -3 },
{ 27671, 10, -4 },
{ -24291, 10, -4 },
{ 1901, 10, -3 },
{ 27058, 10, -4 },
{ 10963, 10, -4 },
{ -1563, 10, -3 },
{ 1901, 10, -3 },
{ 27671, 10, -4 },
{ 1035, 10, -3 },
{ 27671, 10, -4 },
{ 1035, 10, -3 },
{ 1901, 10, -3 },
{ 1901, 10, -3 },
{ 2401, 10, -3 },
{ 1401, 10, -3 },
{ 1035, 10, -3 },
{ 2901, 10, -3 },
{ 901, 10, -3 },
{ 169, 10, -3 },
{ 1035, 10, -3 },
{ 2401, 10, -3 },
{ 1401, 10, -3 },
{ -697, 10, -3 },
{ 169, 10, -3 },
{ -697, 10, -3 },
{ -24291, 10, -4 },
{ -32951, 10, -4 },
{ 2438, 10, -3 },
{ 33777, 10, -4 },
{ 29791, 10, -4 },
{ 823, 10, -3 },
{ 4244, 10, -4 },
{ 29791, 10, -4 },
{ 33776, 10, -4 },
{ 4244, 10, -4 },
{ 823, 10, -3 },
{ 32951, 10, -4 },
{ 3521, 10, -3 },
{ 281, 10, -3 },
{ 169, 10, -3 },
{ 2711, 10, -3 },
{ 1091, 10, -3 },
{ 169, 10, -3 },
{ -1234, 10, -3 },
{ -1563, 10, -3 },
{ -29851, 10, -4 },
{ -3832, 10, -3 },
{ -36051, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
15,
15,
16,
17,
17,
18,
19,
20,
21,
22,
24,
25
},
aid2 {
13,
15,
13,
16,
16,
18,
19,
20,
21,
22,
23,
24,
25,
23,
26,
26
}
}
}
}
}
},
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 { 581, 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 3
},
{
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 '00000371E07BB1000000000000000000000000000001600000003C60
8000000000005801F400001F00100000000D08C19F0C33D0B7C99000A8032772740082802DA512
A00999213874D88868B2C09D91942108689602C8C9A71C88008E00000040000000200000008000
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 "N-[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-flu
oro-phenyl]acetamide"
},
{
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-[3-[[4-(1H-benzimidazol-2-yl)-1-piperidinyl]-oxomethyl]-
4-fluorophenyl]acetamide"
},
{
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-[3-[4-(1H-benzimidazol-2-yl)piperidine-1-c
arbonyl]-4-fluorophenyl]acetamide"
},
{
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-[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-flu
orophenyl]acetamide"
},
{
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-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl-4-fl
uoranyl-phenyl]ethanamide"
},
{
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-[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-flu
oro-phenyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H21FN4O2/c1-13(27)23-15-6-7-17(22)16(12-15)21(
28)26-10-8-14(9-11-26)20-24-18-4-2-3-5-19(18)25-20/h2-7,12,14H,8-11H2,1H3,(H,2
3,27)(H,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ALQYJUWWSYFHQO-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 { 25, 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 "380.16485409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H21FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=CC(=C(C=C1)F)C(=O)N2CCC(CC2)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 "CC(=O)NC1=CC(=C(C=C1)F)C(=O)N2CCC(CC2)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 "380.16485409"
}
},
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
}
}
}