PC-Compounds ::= {
{
id {
id cid 69741960
},
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
},
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
34
},
aid2 {
26,
32,
13,
8,
10,
13,
11,
16,
42,
11,
17,
19,
24,
25,
9,
11,
35,
14,
36,
37,
12,
38,
39,
15,
40,
41,
20,
18,
43,
21,
44,
45,
17,
22,
23,
19,
46,
47,
48,
26,
27,
49,
50,
51,
28,
52,
29,
53,
30,
54,
55,
31,
56,
57,
32,
33,
58,
29,
59,
60,
61,
62,
63,
64,
65,
66,
34,
34,
67,
68
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 9,
bottom 11,
below 35,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 9,
lbottom 43,
right 18,
rtop 19,
rbottom 46,
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
},
conformers {
{
x {
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 107619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 112619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 59519, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 72368, 10, -4 },
{ 72368, 10, -4 },
{ 48709, 10, -4 },
{ 80719, 10, -4 },
{ 61542, 10, -4 },
{ 68445, 10, -4 },
{ 79519, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 52619, 10, -4 },
{ 46419, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 106542, 10, -4 },
{ 113445, 10, -4 },
{ 87869, 10, -4 },
{ 87869, 10, -4 },
{ 71419, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 117988, 10, -4 },
{ 115719, 10, -4 },
{ 107249, 10, -4 },
{ 102988, 10, -4 },
{ 100719, 10, -4 },
{ 92249, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 }
},
y {
{ -1299, 10, -3 },
{ -30311, 10, -4 },
{ -433, 10, -3 },
{ -1299, 10, -3 },
{ 3717, 10, -4 },
{ -12377, 10, -4 },
{ 21651, 10, -4 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ -21651, 10, -4 },
{ -433, 10, -3 },
{ -30311, 10, -4 },
{ -1299, 10, -3 },
{ 433, 10, -3 },
{ -38971, 10, -4 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ -21651, 10, -4 },
{ -38971, 10, -4 },
{ 567, 10, -3 },
{ -1433, 10, -3 },
{ 21651, 10, -4 },
{ 30311, 10, -4 },
{ -21651, 10, -4 },
{ -30311, 10, -4 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ 30311, 10, -4 },
{ 38971, 10, -4 },
{ -30311, 10, -4 },
{ -38971, 10, -4 },
{ -38971, 10, -4 },
{ -9699, 10, -4 },
{ 10436, 10, -4 },
{ 6451, 10, -4 },
{ -17665, 10, -4 },
{ -25636, 10, -4 },
{ -34296, 10, -4 },
{ -26326, 10, -4 },
{ 961, 10, -3 },
{ -1039, 10, -4 },
{ -45077, 10, -4 },
{ -41092, 10, -4 },
{ 1836, 10, -3 },
{ 6885, 10, -4 },
{ 1087, 10, -3 },
{ -32771, 10, -4 },
{ -38971, 10, -4 },
{ -45171, 10, -4 },
{ 1187, 10, -3 },
{ -2053, 10, -3 },
{ 15545, 10, -4 },
{ 1953, 10, -3 },
{ 34296, 10, -4 },
{ 26326, 10, -4 },
{ -30311, 10, -4 },
{ 377, 10, -3 },
{ -1243, 10, -3 },
{ 27211, 10, -4 },
{ 3568, 10, -3 },
{ 33411, 10, -4 },
{ 35871, 10, -4 },
{ 4434, 10, -3 },
{ 42071, 10, -4 },
{ -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 {
5,
5,
6,
6,
8,
14,
16,
16,
17,
20,
20,
22,
23,
26,
27,
28,
32,
33
},
aid2 {
11,
16,
11,
17,
9,
18,
17,
22,
23,
26,
27,
28,
29,
32,
33,
29,
34,
34
}
}
}
}
}
},
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 { 644, 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 12
},
{
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 '00000371F07BA1800000000000000000000000000001600000003060
0000000000005801F400001F00100000000C28C19F0C33D0B7C99000A8032772740082802DA512
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-(diethylamino)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-(diethylamino)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-(diethylamino)
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-(diethylamino)pent-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-(diethylamino)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-(diethylamino)pent-3-enyl]-N
-butyl-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/C27H34F2N4O/c1-4-7-19-33(27(34)20-13-12-14-21(28)
25(20)29)24(17-10-11-18-32(5-2)6-3)26-30-22-15-8-9-16-23(22)31-26/h8-16,24H,4-
7,17-19H2,1-3H3,(H,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CRHSLTMSMRTRFG-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 { 55, 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 "468.27006804"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H34F2N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.6"
},
{
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=CCN(CC)CC)C1=NC2=CC=CC=C2N1)C(=O)C3=C(C(=CC=C3)
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=CCN(CC)CC)C1=NC2=CC=CC=C2N1)C(=O)C3=C(C(=CC=C3)
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 "468.27006804"
}
},
count {
heavy-atom 34,
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
}
}
}