PC-Compounds ::= {
{
id {
id cid 56832449
},
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
},
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,
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
}
},
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,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
30,
13,
17,
8,
13,
46,
14,
17,
18,
20,
27,
28,
28,
29,
9,
10,
37,
11,
38,
39,
12,
40,
41,
12,
42,
43,
44,
45,
14,
15,
47,
16,
19,
21,
22,
20,
24,
25,
23,
48,
49,
50,
26,
51,
52,
53,
54,
26,
55,
30,
56,
31,
57,
58,
29,
33,
59,
34,
32,
32,
60,
61,
35,
62,
36,
63,
36,
64,
65
},
order {
single,
double,
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,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 13,
bottom 15,
below 47,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 101943, 10, -4 },
{ 49446, 10, -4 },
{ 72588, 10, -4 },
{ 45874, 10, -4 },
{ 69016, 10, -4 },
{ 53017, 10, -4 },
{ 53017, 10, -4 },
{ 36089, 10, -4 },
{ 28669, 10, -4 },
{ 32006, 10, -4 },
{ 2, 10, 0 },
{ 22062, 10, -4 },
{ 52552, 10, -4 },
{ 62337, 10, -4 },
{ 65444, 10, -4 },
{ 58766, 10, -4 },
{ 65909, 10, -4 },
{ 78801, 10, -4 },
{ 75229, 10, -4 },
{ 56124, 10, -4 },
{ 61872, 10, -4 },
{ 4926, 10, -3 },
{ 78336, 10, -4 },
{ 85479, 10, -4 },
{ 81907, 10, -4 },
{ 71657, 10, -4 },
{ 43555, 10, -4 },
{ 58854, 10, -4 },
{ 43555, 10, -4 },
{ 95264, 10, -4 },
{ 91692, 10, -4 },
{ 98371, 10, -4 },
{ 34895, 10, -4 },
{ 34895, 10, -4 },
{ 26235, 10, -4 },
{ 26235, 10, -4 },
{ 37704, 10, -4 },
{ 33284, 10, -4 },
{ 25033, 10, -4 },
{ 30706, 10, -4 },
{ 37899, 10, -4 },
{ 17488, 10, -4 },
{ 141, 10, -2 },
{ 15895, 10, -4 },
{ 22052, 10, -4 },
{ 44595, 10, -4 },
{ 68404, 10, -4 },
{ 7937, 10, -3 },
{ 55918, 10, -4 },
{ 49986, 10, -4 },
{ 57732, 10, -4 },
{ 51187, 10, -4 },
{ 43368, 10, -4 },
{ 47334, 10, -4 },
{ 84402, 10, -4 },
{ 83553, 10, -4 },
{ 77767, 10, -4 },
{ 73583, 10, -4 },
{ 65054, 10, -4 },
{ 93619, 10, -4 },
{ 104438, 10, -4 },
{ 34895, 10, -4 },
{ 34895, 10, -4 },
{ 20865, 10, -4 },
{ 20865, 10, -4 }
},
y {
{ -9181, 10, -4 },
{ -2544, 10, -4 },
{ -15368, 10, -4 },
{ 14404, 10, -4 },
{ 1581, 10, -4 },
{ -19492, 10, -4 },
{ -35587, 10, -4 },
{ 12342, 10, -4 },
{ 19046, 10, -4 },
{ 3214, 10, -4 },
{ 14062, 10, -4 },
{ 4276, 10, -4 },
{ 6961, 10, -4 },
{ 9024, 10, -4 },
{ 18529, 10, -4 },
{ 25972, 10, -4 },
{ -7925, 10, -4 },
{ 3643, 10, -4 },
{ 20591, 10, -4 },
{ -9987, 10, -4 },
{ 35477, 10, -4 },
{ 29079, 10, -4 },
{ 30096, 10, -4 },
{ -38, 10, -2 },
{ 13148, 10, -4 },
{ 37539, 10, -4 },
{ -22539, 10, -4 },
{ -27539, 10, -4 },
{ -32539, 10, -4 },
{ -1738, 10, -4 },
{ 1521, 10, -3 },
{ 7767, 10, -4 },
{ -17539, 10, -4 },
{ -37539, 10, -4 },
{ -22539, 10, -4 },
{ -32539, 10, -4 },
{ 18328, 10, -4 },
{ 23187, 10, -4 },
{ 24069, 10, -4 },
{ -2848, 10, -4 },
{ 1288, 10, -4 },
{ 1973, 10, -3 },
{ 12156, 10, -4 },
{ 3639, 10, -4 },
{ -1924, 10, -4 },
{ 20471, 10, -4 },
{ 10302, 10, -4 },
{ 15976, 10, -4 },
{ -379, 10, -3 },
{ -9113, 10, -4 },
{ 40092, 10, -4 },
{ 34972, 10, -4 },
{ 31006, 10, -4 },
{ 23186, 10, -4 },
{ 31375, 10, -4 },
{ -9693, 10, -4 },
{ 17763, 10, -4 },
{ 43432, 10, -4 },
{ -27539, 10, -4 },
{ 21103, 10, -4 },
{ 9046, 10, -4 },
{ -11339, 10, -4 },
{ -43739, 10, -4 },
{ -19439, 10, -4 },
{ -35639, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
14,
15,
15,
16,
18,
18,
19,
21,
23,
24,
25,
27,
27,
29,
30,
31,
33,
34,
35
},
aid2 {
27,
28,
28,
29,
13,
16,
19,
21,
24,
25,
23,
26,
26,
30,
31,
29,
33,
34,
32,
32,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 76, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB1000000000000000000000000000001E20000003060
C000000000005801F400001F00100000000C28C19E0C37D0B7CC1000A8032573740082802D3112
A009D8A1B874988868B2C09DB1942008689602C8C8271888808E80000000001000200000000000
200040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoro-anilino)-N-cyc
lopentyl-2-(o-tolyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(N-[2-(1-benzimidazolyl)-1-oxoethyl]-3-fluoroanilino)-N-
cyclopentyl-2-(2-methylphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)
-N-cyclopentyl-2-(2-methylphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cycl
opentyl-2-(2-methylphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[2-(benzimidazol-1-yl)ethanoyl-(3-fluorophenyl)amino]-N-
cyclopentyl-2-(2-methylphenyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoro-anilino)-N-cyc
lopentyl-2-(o-tolyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-1
1-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/
h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GZLNOSRHZLTDMT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 54, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "484.22745434"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H29FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "484.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=CC=C1C(C(=O)NC2CCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=NC5
=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=CC=C1C(C(=O)NC2CCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=NC5
=CC=CC=C54"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 672, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "484.22745434"
}
},
count {
heavy-atom 36,
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 2
}
}
}