PC-Compounds ::= {
{
id {
id cid 60572618
},
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
},
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,
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,
10,
10,
10,
10,
11,
11,
11,
13,
13,
14,
14,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
27,
15,
21,
9,
15,
38,
12,
14,
39,
12,
16,
13,
21,
40,
9,
12,
28,
29,
30,
31,
11,
13,
32,
33,
15,
34,
35,
36,
37,
16,
17,
18,
19,
41,
20,
42,
20,
43,
44,
22,
23,
24,
25,
45,
26,
46,
27,
47,
27,
48
},
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 142619, 10, -4 },
{ 77619, 10, -4 },
{ 127619, 10, -4 },
{ 77619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 112619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 52619, 10, -4 },
{ 107619, 10, -4 },
{ 3732, 10, -3 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 122619, 10, -4 },
{ 127619, 10, -4 },
{ 137619, 10, -4 },
{ 122619, 10, -4 },
{ 142619, 10, -4 },
{ 127619, 10, -4 },
{ 137619, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 113445, 10, -4 },
{ 106542, 10, -4 },
{ 80719, 10, -4 },
{ 48709, 10, -4 },
{ 109519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 140719, 10, -4 },
{ 116419, 10, -4 },
{ 148819, 10, -4 },
{ 124519, 10, -4 }
},
y {
{ -41611, 10, -4 },
{ 169, 10, -3 },
{ 169, 10, -3 },
{ 1901, 10, -3 },
{ 35718, 10, -4 },
{ 19623, 10, -4 },
{ -697, 10, -3 },
{ 27671, 10, -4 },
{ 1901, 10, -3 },
{ 169, 10, -3 },
{ 1035, 10, -3 },
{ 27671, 10, -4 },
{ 169, 10, -3 },
{ 32671, 10, -4 },
{ 1035, 10, -3 },
{ 22671, 10, -4 },
{ 37671, 10, -4 },
{ 17671, 10, -4 },
{ 32671, 10, -4 },
{ 22671, 10, -4 },
{ -697, 10, -3 },
{ -1563, 10, -3 },
{ -1563, 10, -3 },
{ -24291, 10, -4 },
{ -24291, 10, -4 },
{ -32951, 10, -4 },
{ -32951, 10, -4 },
{ 29791, 10, -4 },
{ 33777, 10, -4 },
{ 1689, 10, -3 },
{ 12905, 10, -4 },
{ -431, 10, -4 },
{ -4416, 10, -4 },
{ 12471, 10, -4 },
{ 16456, 10, -4 },
{ 381, 10, -3 },
{ 7796, 10, -4 },
{ 2438, 10, -3 },
{ 41611, 10, -4 },
{ -1234, 10, -3 },
{ 43871, 10, -4 },
{ 11471, 10, -4 },
{ 35771, 10, -4 },
{ 19571, 10, -4 },
{ -10261, 10, -4 },
{ -24291, 10, -4 },
{ -24291, 10, -4 },
{ -3832, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
14,
14,
16,
17,
18,
19,
22,
22,
23,
24,
25,
26
},
aid2 {
12,
14,
12,
16,
16,
17,
18,
19,
20,
20,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 496, 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 8
},
{
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 '00000371E07BB1000000000000000000000000000001600000003060
0000000000005801F400001F00100000000C08C19F0C31D0B6C99000A8032772740082802DA512
A00999A13874D88868B2C0DD91942108689602C8C9A71C88008E00000000000000200000000000
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-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxo-butyl]-4-f
luoro-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-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutyl]-4-fl
uorobenzamide"
},
{
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-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-
oxobutyl]-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-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutyl]-4-fl
uorobenzamide"
},
{
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-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxidanylidene-
butyl]-4-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-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-keto-butyl]-4-
fluoro-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/C20H21FN4O2/c21-15-9-7-14(8-10-15)20(27)23-12-3-6
-19(26)22-13-11-18-24-16-4-1-2-5-17(16)25-18/h1-2,4-5,7-10H,3,6,11-13H2,(H,22,
26)(H,23,27)(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 "OAIUSJUDRHTPBZ-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 "368.16485409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H21FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "368.4"
},
{
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)CCNC(=O)CCCNC(=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)CCNC(=O)CCCNC(=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 { 869, 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 "368.16485409"
}
},
count {
heavy-atom 27,
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
}
}
}