PC-Compounds ::= {
{
id {
id cid 53383229
},
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
},
element {
o,
o,
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,
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,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
9,
20,
8,
6,
10,
11,
7,
8,
40,
11,
12,
8,
9,
39,
13,
14,
15,
16,
12,
19,
17,
21,
41,
42,
43,
44,
45,
46,
47,
48,
49,
18,
50,
23,
24,
20,
26,
22,
51,
27,
25,
52,
25,
53,
29,
54,
30,
55,
56,
31,
57,
32,
58,
29,
30,
33,
59,
60,
32,
61,
62,
34,
35,
36,
63,
37,
64,
38,
65,
38,
66,
67
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 8,
bottom 9,
below 39,
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,
66,
67
},
conformers {
{
x {
{ 35618, 10, -4 },
{ 68648, 10, -4 },
{ 49078, 10, -4 },
{ 65076, 10, -4 },
{ 49078, 10, -4 },
{ 52184, 10, -4 },
{ 74861, 10, -4 },
{ 61969, 10, -4 },
{ 45506, 10, -4 },
{ 39615, 10, -4 },
{ 54914, 10, -4 },
{ 39615, 10, -4 },
{ 84646, 10, -4 },
{ 72799, 10, -4 },
{ 76923, 10, -4 },
{ 47598, 10, -4 },
{ 63574, 10, -4 },
{ 3901, 10, -3 },
{ 30955, 10, -4 },
{ 31567, 10, -4 },
{ 30955, 10, -4 },
{ 22295, 10, -4 },
{ 72234, 10, -4 },
{ 63574, 10, -4 },
{ 22295, 10, -4 },
{ 36948, 10, -4 },
{ 22062, 10, -4 },
{ 80894, 10, -4 },
{ 80894, 10, -4 },
{ 72234, 10, -4 },
{ 27443, 10, -4 },
{ 2, 10, 0 },
{ 89555, 10, -4 },
{ 89555, 10, -4 },
{ 98215, 10, -4 },
{ 98215, 10, -4 },
{ 106875, 10, -4 },
{ 106875, 10, -4 },
{ 56325, 10, -4 },
{ 60935, 10, -4 },
{ 85924, 10, -4 },
{ 90713, 10, -4 },
{ 83367, 10, -4 },
{ 78866, 10, -4 },
{ 7152, 10, -3 },
{ 66732, 10, -4 },
{ 70856, 10, -4 },
{ 78202, 10, -4 },
{ 8299, 10, -3 },
{ 5327, 10, -3 },
{ 30955, 10, -4 },
{ 30955, 10, -4 },
{ 16926, 10, -4 },
{ 72234, 10, -4 },
{ 58205, 10, -4 },
{ 16926, 10, -4 },
{ 41563, 10, -4 },
{ 17448, 10, -4 },
{ 86264, 10, -4 },
{ 72234, 10, -4 },
{ 26164, 10, -4 },
{ 14107, 10, -4 },
{ 84185, 10, -4 },
{ 98215, 10, -4 },
{ 98215, 10, -4 },
{ 112245, 10, -4 },
{ 112245, 10, -4 }
},
y {
{ 15158, 10, -4 },
{ 3365, 10, -4 },
{ -759, 10, -4 },
{ 20313, 10, -4 },
{ -16854, 10, -4 },
{ 8746, 10, -4 },
{ 22376, 10, -4 },
{ 10808, 10, -4 },
{ 16189, 10, -4 },
{ -3806, 10, -4 },
{ -8806, 10, -4 },
{ -13806, 10, -4 },
{ 24438, 10, -4 },
{ 32161, 10, -4 },
{ 12591, 10, -4 },
{ 25907, 10, -4 },
{ -13806, 10, -4 },
{ 30915, 10, -4 },
{ 1194, 10, -4 },
{ 24236, 10, -4 },
{ -18806, 10, -4 },
{ -3806, 10, -4 },
{ -8806, 10, -4 },
{ -23806, 10, -4 },
{ -13806, 10, -4 },
{ 407, 10, -2 },
{ 27343, 10, -4 },
{ -23806, 10, -4 },
{ -13806, 10, -4 },
{ -28806, 10, -4 },
{ 43806, 10, -4 },
{ 37128, 10, -4 },
{ -28806, 10, -4 },
{ -38806, 10, -4 },
{ -23806, 10, -4 },
{ -43806, 10, -4 },
{ -28806, 10, -4 },
{ -38806, 10, -4 },
{ 4131, 10, -4 },
{ 24928, 10, -4 },
{ 18371, 10, -4 },
{ 25716, 10, -4 },
{ 30504, 10, -4 },
{ 33439, 10, -4 },
{ 38227, 10, -4 },
{ 30882, 10, -4 },
{ 11312, 10, -4 },
{ 6524, 10, -4 },
{ 13869, 10, -4 },
{ 28409, 10, -4 },
{ 7394, 10, -4 },
{ -25006, 10, -4 },
{ -706, 10, -4 },
{ -2606, 10, -4 },
{ -26907, 10, -4 },
{ -16906, 10, -4 },
{ 4484, 10, -3 },
{ 23202, 10, -4 },
{ -10707, 10, -4 },
{ -35006, 10, -4 },
{ 49873, 10, -4 },
{ 39054, 10, -4 },
{ -41906, 10, -4 },
{ -17606, 10, -4 },
{ -50006, 10, -4 },
{ -25706, 10, -4 },
{ -41906, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
5,
5,
6,
9,
10,
10,
12,
16,
17,
17,
18,
18,
19,
20,
21,
22,
23,
24,
26,
27,
28,
28,
31,
33,
33,
34,
35,
36,
37
},
aid2 {
9,
20,
10,
11,
11,
12,
8,
16,
12,
19,
21,
18,
23,
24,
20,
26,
22,
27,
25,
25,
29,
30,
31,
32,
29,
30,
32,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 797, 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 3
},
{
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 6
},
{
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 '00000371E07F30000000000000000000000000000001624000003060
C180000000005801FE00001E00100000000CACC19F0433D6F7CC1440A803A772740082882D2532
A009D821BE7CD88E6EBECCBDBB973928EEF413D8E9A798D9E39EC0000000000800208000000000
100040000000000000'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 "2-(benzofuran-2-yl)-N-tert-butyl-2-[2-(4-phenylphenyl)benz
imidazol-1-yl]acetamide"
},
{
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 "2-(2-benzofuranyl)-N-tert-butyl-2-[2-(4-phenylphenyl)-1-be
nzimidazolyl]acetamide"
},
{
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 "2-(1-benzofuran-2-yl)-N-tert-butyl-2-[2-(4-p
henylphenyl)benzimidazol-1-yl]acetamide"
},
{
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 "2-(1-benzofuran-2-yl)-N-tert-butyl-2-[2-(4-phenylphenyl)be
nzimidazol-1-yl]acetamide"
},
{
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 "2-(1-benzofuran-2-yl)-N-tert-butyl-2-[2-(4-phenylphenyl)be
nzimidazol-1-yl]ethanamide"
},
{
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 "2-(benzofuran-2-yl)-N-tert-butyl-2-[2-(4-phenylphenyl)benz
imidazol-1-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H29N3O2/c1-33(2,3)35-32(37)30(29-21-25-13-7-10
-16-28(25)38-29)36-27-15-9-8-14-26(27)34-31(36)24-19-17-23(18-20-24)22-11-5-4-
6-12-22/h4-21,30H,1-3H3,(H,35,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TZZMXEBNOJXGSI-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 { 73, 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 "499.22597718"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H29N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)C(C1=CC2=CC=CC=C2O1)N3C4=CC=CC=C4N=C3C5=CC=C
(C=C5)C6=CC=CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)C(C1=CC2=CC=CC=C2O1)N3C4=CC=CC=C4N=C3C5=CC=C
(C=C5)C6=CC=CC=C6"
},
{
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 { 601, 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 "499.22597718"
}
},
count {
heavy-atom 38,
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
}
}
}