PC-Compounds ::= {
{
id {
id cid 69382676
},
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 {
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,
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,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
11,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
25,
15,
7,
15,
33,
10,
12,
34,
10,
14,
13,
39,
40,
8,
10,
26,
9,
27,
28,
11,
29,
30,
13,
31,
32,
14,
16,
35,
36,
17,
18,
19,
37,
20,
38,
21,
22,
20,
41,
42,
23,
43,
24,
44,
25,
45,
25,
46
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 10,
below 26,
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 {
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 52619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 92619, 10, -4 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 82619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 68819, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 83695, 10, -4 },
{ 76793, 10, -4 },
{ 64519, 10, -4 },
{ 48709, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 103819, 10, -4 },
{ 94519, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 95719, 10, -4 },
{ 71419, 10, -4 },
{ 103819, 10, -4 },
{ 79519, 10, -4 }
},
y {
{ -37326, 10, -4 },
{ 5976, 10, -4 },
{ -2685, 10, -4 },
{ 14023, 10, -4 },
{ -2072, 10, -4 },
{ 31956, 10, -4 },
{ 5976, 10, -4 },
{ 14636, 10, -4 },
{ 14636, 10, -4 },
{ 5976, 10, -4 },
{ 23296, 10, -4 },
{ 10976, 10, -4 },
{ 23296, 10, -4 },
{ 976, 10, -4 },
{ -2685, 10, -4 },
{ 15976, 10, -4 },
{ -4024, 10, -4 },
{ -11345, 10, -4 },
{ 10976, 10, -4 },
{ 976, 10, -4 },
{ -11345, 10, -4 },
{ -20005, 10, -4 },
{ -20005, 10, -4 },
{ -28665, 10, -4 },
{ -28665, 10, -4 },
{ 5976, 10, -4 },
{ 20742, 10, -4 },
{ 16756, 10, -4 },
{ 853, 10, -3 },
{ 12515, 10, -4 },
{ 29402, 10, -4 },
{ 25417, 10, -4 },
{ -8054, 10, -4 },
{ 19916, 10, -4 },
{ 1719, 10, -3 },
{ 21176, 10, -4 },
{ 22176, 10, -4 },
{ -10224, 10, -4 },
{ 31956, 10, -4 },
{ 37326, 10, -4 },
{ 14076, 10, -4 },
{ -2124, 10, -4 },
{ -5976, 10, -4 },
{ -20005, 10, -4 },
{ -20005, 10, -4 },
{ -34035, 10, -4 }
},
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,
12,
12,
14,
16,
17,
18,
18,
19,
21,
22,
23,
24
},
aid2 {
10,
12,
10,
14,
8,
14,
16,
17,
19,
20,
21,
22,
20,
23,
24,
25,
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 { 428, 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 3
},
{
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 7
},
{
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 '00000371E07BA1000000000000000000000000000001600000003060
0000000000005801F400001F00100000000C28C19F0C31D0B6C99000A8032772740082802DA512
A00999A13874D88868B2C09D91942108689602C8C9A71888008E00000000000000200000000000
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-[5-amino-1-(1H-benzimidazol-2-yl)pentyl]-4-fluoro-benzam
ide"
},
{
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-[5-amino-1-(1H-benzimidazol-2-yl)pentyl]-4-fluorobenzami
de"
},
{
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-[5-amino-1-(1H-benzimidazol-2-yl)pentyl]-4
-fluorobenzamide"
},
{
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-[5-amino-1-(1H-benzimidazol-2-yl)pentyl]-4-fluorobenzami
de"
},
{
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-[5-azanyl-1-(1H-benzimidazol-2-yl)pentyl]-4-fluoranyl-be
nzamide"
},
{
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-[5-amino-1-(1H-benzimidazol-2-yl)pentyl]-4-fluoro-benzam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H21FN4O/c20-14-10-8-13(9-11-14)19(25)24-17(7-3
-4-12-21)18-22-15-5-1-2-6-16(15)23-18/h1-2,5-6,8-11,17H,3-4,7,12,21H2,(H,22,23
)(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 "GUGKBJHTOBXBRF-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 { 26, 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 "340.16993947"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21FN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)NC(=N2)C(CCCCN)NC(=O)C3=CC=C(C=C3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)NC(=N2)C(CCCCN)NC(=O)C3=CC=C(C=C3)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 { 838, 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 "340.16993947"
}
},
count {
heavy-atom 25,
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
}
}
}