PC-Compounds ::= {
{
id {
id cid 53383230
},
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
},
element {
s,
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
18,
29,
10,
21,
9,
7,
11,
12,
8,
9,
34,
12,
13,
9,
10,
33,
14,
15,
16,
17,
13,
20,
18,
22,
35,
36,
37,
38,
39,
40,
41,
42,
43,
19,
44,
24,
21,
26,
23,
45,
27,
25,
46,
25,
47,
28,
48,
49,
30,
50,
31,
51,
29,
32,
52,
31,
53,
54,
55,
56,
57
},
order {
single,
single,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 10,
below 33,
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
},
conformers {
{
x {
{ 72709, 10, -4 },
{ 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 },
{ 64619, 10, -4 },
{ 22295, 10, -4 },
{ 36948, 10, -4 },
{ 22062, 10, -4 },
{ 74401, 10, -4 },
{ 79401, 10, -4 },
{ 27443, 10, -4 },
{ 2, 10, 0 },
{ 78468, 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 },
{ 60012, 10, -4 },
{ 16926, 10, -4 },
{ 41563, 10, -4 },
{ 17448, 10, -4 },
{ 85567, 10, -4 },
{ 26164, 10, -4 },
{ 14107, 10, -4 },
{ 72804, 10, -4 },
{ 8099, 10, -3 },
{ 84132, 10, -4 }
},
y {
{ -14159, 10, -4 },
{ 10738, 10, -4 },
{ -1055, 10, -4 },
{ -5179, 10, -4 },
{ 15893, 10, -4 },
{ -21274, 10, -4 },
{ 4326, 10, -4 },
{ 17956, 10, -4 },
{ 6388, 10, -4 },
{ 11769, 10, -4 },
{ -8227, 10, -4 },
{ -13227, 10, -4 },
{ -18227, 10, -4 },
{ 20018, 10, -4 },
{ 27741, 10, -4 },
{ 817, 10, -3 },
{ 21487, 10, -4 },
{ -18227, 10, -4 },
{ 26495, 10, -4 },
{ -3227, 10, -4 },
{ 19816, 10, -4 },
{ -23227, 10, -4 },
{ -8227, 10, -4 },
{ -28172, 10, -4 },
{ -18227, 10, -4 },
{ 3628, 10, -3 },
{ 22923, 10, -4 },
{ -30251, 10, -4 },
{ -21591, 10, -4 },
{ 39386, 10, -4 },
{ 32708, 10, -4 },
{ -39386, 10, -4 },
{ -289, 10, -4 },
{ 20508, 10, -4 },
{ 13951, 10, -4 },
{ 21296, 10, -4 },
{ 26084, 10, -4 },
{ 29019, 10, -4 },
{ 33807, 10, -4 },
{ 26462, 10, -4 },
{ 6892, 10, -4 },
{ 2104, 10, -4 },
{ 9449, 10, -4 },
{ 23989, 10, -4 },
{ 2973, 10, -4 },
{ -29427, 10, -4 },
{ -5127, 10, -4 },
{ -3232, 10, -3 },
{ -21327, 10, -4 },
{ 4042, 10, -3 },
{ 18782, 10, -4 },
{ -20943, 10, -4 },
{ 45453, 10, -4 },
{ 34634, 10, -4 },
{ -41908, 10, -4 },
{ -4505, 10, -3 },
{ -36865, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
4,
4,
6,
6,
7,
10,
11,
11,
13,
17,
18,
19,
19,
20,
21,
22,
23,
24,
26,
27,
28,
30
},
aid2 {
18,
29,
10,
21,
11,
12,
12,
13,
9,
17,
13,
20,
22,
19,
24,
21,
26,
23,
27,
25,
25,
28,
30,
31,
29,
31
}
}
}
}
}
},
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 { 683, 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 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 5
},
{
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 '00000371E07B30004000000000000000000000000001624480003060
0000000000005801FE00001E04100000000CACC5DF04B3D7F7CC1448AC03A77274008388AD253A
B049D839BE7CD88E6EBEECBDBB973928EEF413F8E9A798D9A39E00000000000800200000000000
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-methyl-2-thienyl)
benzimidazol-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-methyl-2-thiopheny
l)-1-benzimidazolyl]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-m
ethylthiophen-2-yl)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-methylthiophen-
2-yl)benzimidazol-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-methylthiophen-
2-yl)benzimidazol-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-methyl-2-thienyl)
benzimidazol-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/C26H25N3O2S/c1-16-13-22(32-15-16)24-27-18-10-6-7-
11-19(18)29(24)23(25(30)28-26(2,3)4)21-14-17-9-5-8-12-20(17)31-21/h5-15,23H,1-
4H3,(H,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WBCFCBIAAJQAMF-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 { 57, 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 "443.16674822"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H25N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "443.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CSC(=C1)C2=NC3=CC=CC=C3N2C(C4=CC5=CC=CC=C5O4)C(=O)NC(C
)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CSC(=C1)C2=NC3=CC=CC=C3N2C(C4=CC5=CC=CC=C5O4)C(=O)NC(C
)(C)C"
},
{
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 { 883, 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 "443.16674822"
}
},
count {
heavy-atom 32,
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
}
}
}