PC-Compounds ::= {
{
id {
id cid 69741002
},
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
element {
f,
f,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
34,
34,
35
},
aid2 {
29,
33,
21,
8,
9,
14,
13,
16,
21,
18,
23,
57,
18,
24,
10,
36,
37,
11,
38,
39,
12,
40,
41,
12,
42,
43,
44,
45,
15,
18,
46,
17,
47,
48,
19,
49,
50,
20,
51,
52,
19,
53,
54,
22,
55,
56,
25,
26,
58,
59,
24,
27,
28,
29,
30,
60,
61,
62,
31,
63,
32,
64,
33,
34,
65,
32,
66,
67,
35,
35,
68,
69
},
order {
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 5,
top 15,
bottom 18,
below 46,
parity any,
type tetrahedral
},
planar {
left 17,
ltop 14,
lbottom 53,
right 19,
rtop 15,
rbottom 54,
parity any,
type planar
}
},
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 92619, 10, -4 },
{ 112619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 62619, 10, -4 },
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 82619, 10, -4 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 82619, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 106542, 10, -4 },
{ 113445, 10, -4 },
{ 87869, 10, -4 },
{ 87869, 10, -4 },
{ 117368, 10, -4 },
{ 117368, 10, -4 },
{ 98695, 10, -4 },
{ 91793, 10, -4 },
{ 113445, 10, -4 },
{ 106542, 10, -4 },
{ 59519, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 79519, 10, -4 },
{ 80719, 10, -4 },
{ 72368, 10, -4 },
{ 72368, 10, -4 },
{ 48709, 10, -4 },
{ 61542, 10, -4 },
{ 68445, 10, -4 },
{ 52619, 10, -4 },
{ 46419, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 71419, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 }
},
y {
{ -1299, 10, -3 },
{ -30311, 10, -4 },
{ -433, 10, -3 },
{ 21651, 10, -4 },
{ -1299, 10, -3 },
{ 3717, 10, -4 },
{ -12377, 10, -4 },
{ 21651, 10, -4 },
{ 30311, 10, -4 },
{ 30311, 10, -4 },
{ 38971, 10, -4 },
{ 38971, 10, -4 },
{ -433, 10, -3 },
{ 1299, 10, -3 },
{ 433, 10, -3 },
{ -21651, 10, -4 },
{ 1299, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ -30311, 10, -4 },
{ -1299, 10, -3 },
{ -38971, 10, -4 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ -21651, 10, -4 },
{ -38971, 10, -4 },
{ 567, 10, -3 },
{ -1433, 10, -3 },
{ -21651, 10, -4 },
{ -30311, 10, -4 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ -30311, 10, -4 },
{ -38971, 10, -4 },
{ -38971, 10, -4 },
{ 15545, 10, -4 },
{ 1953, 10, -3 },
{ 34296, 10, -4 },
{ 26326, 10, -4 },
{ 26326, 10, -4 },
{ 34296, 10, -4 },
{ 45077, 10, -4 },
{ 41092, 10, -4 },
{ 41092, 10, -4 },
{ 45077, 10, -4 },
{ -9699, 10, -4 },
{ 6885, 10, -4 },
{ 1087, 10, -3 },
{ 10436, 10, -4 },
{ 6451, 10, -4 },
{ -17665, 10, -4 },
{ -25636, 10, -4 },
{ 1836, 10, -3 },
{ -1039, 10, -4 },
{ -34296, 10, -4 },
{ -26326, 10, -4 },
{ 961, 10, -3 },
{ -45077, 10, -4 },
{ -41092, 10, -4 },
{ -32771, 10, -4 },
{ -38971, 10, -4 },
{ -45171, 10, -4 },
{ 1187, 10, -3 },
{ -2053, 10, -3 },
{ -30311, 10, -4 },
{ 377, 10, -3 },
{ -1243, 10, -3 },
{ -4434, 10, -3 },
{ -4434, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
13,
17,
23,
23,
24,
25,
25,
27,
28,
29,
30,
31,
33,
34
},
aid2 {
18,
23,
18,
24,
15,
19,
24,
27,
28,
29,
30,
31,
32,
33,
34,
32,
35,
35
}
}
}
}
}
},
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 { 686, 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 1
},
{
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 10
},
{
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 '00000371F07BA1800000000000000000000000000001600000003C60
8000000000005801F400001F00100000000C28C19F0C33D0B7C99000A8032772740082802DA512
A00999213874D88868B2C09D91942108689602C8C9A71888008E00000000000000200000000000
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-[1-(1H-benzimidazol-2-yl)-5-(1-piperidyl)pent-3-enyl]-N-
butyl-2,3-difluoro-benzamide"
},
{
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-[1-(1H-benzimidazol-2-yl)-5-(1-piperidinyl)pent-3-enyl]-
N-butyl-2,3-difluorobenzamide"
},
{
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-[1-(1H-benzimidazol-2-yl)-5-piperidin-1-yl
pent-3-enyl]-N-butyl-2,3-difluorobenzamide"
},
{
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-[1-(1H-benzimidazol-2-yl)-5-piperidin-1-ylpent-3-enyl]-N
-butyl-2,3-difluorobenzamide"
},
{
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-[1-(1H-benzimidazol-2-yl)-5-piperidin-1-yl-pent-3-enyl]-
N-butyl-2,3-bis(fluoranyl)benzamide"
},
{
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-[1-(1H-benzimidazol-2-yl)-5-piperidino-pent-3-enyl]-N-bu
tyl-2,3-difluoro-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H34F2N4O/c1-2-3-20-34(28(35)21-12-11-13-22(29)
26(21)30)25(16-7-10-19-33-17-8-4-9-18-33)27-31-23-14-5-6-15-24(23)32-27/h5-7,1
0-15,25H,2-4,8-9,16-20H2,1H3,(H,31,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XEQDKXVMDZQTKJ-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 { 56, 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 "480.27006804"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H34F2N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN(C(CC=CCN1CCCCC1)C2=NC3=CC=CC=C3N2)C(=O)C4=C(C(=CC=C4
)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN(C(CC=CCN1CCCCC1)C2=NC3=CC=CC=C3N2)C(=O)C4=C(C(=CC=C4
)F)F"
},
{
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 { 522, 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 "480.27006804"
}
},
count {
heavy-atom 35,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}