PC-Compounds ::= {
{
id {
id cid 16084369
},
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,
68,
69,
70,
71,
72,
73
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45
},
aid2 {
21,
27,
7,
9,
46,
8,
9,
12,
21,
52,
17,
27,
55,
8,
11,
13,
10,
15,
16,
12,
47,
14,
14,
48,
49,
18,
50,
19,
51,
18,
19,
53,
54,
21,
25,
26,
28,
29,
30,
27,
32,
33,
31,
34,
35,
28,
56,
29,
57,
58,
59,
36,
37,
38,
39,
34,
60,
35,
61,
62,
63,
40,
64,
41,
65,
42,
66,
43,
67,
44,
68,
44,
69,
45,
70,
45,
71,
72,
73
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 161901, 10, -4 },
{ 116065, 10, -4 },
{ 116065, 10, -4 },
{ 80622, 10, -4 },
{ 161901, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 121901, 10, -4 },
{ 131901, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 136901, 10, -4 },
{ 136901, 10, -4 },
{ 151901, 10, -4 },
{ 146901, 10, -4 },
{ 146901, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 176901, 10, -4 },
{ 196901, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 166901, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 206901, 10, -4 },
{ 181901, 10, -4 },
{ 181901, 10, -4 },
{ 191901, 10, -4 },
{ 191901, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 211901, 10, -4 },
{ 211901, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 221901, 10, -4 },
{ 221901, 10, -4 },
{ 2, 10, 0 },
{ 226901, 10, -4 },
{ 117991, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 83913, 10, -4 },
{ 133801, 10, -4 },
{ 133801, 10, -4 },
{ 80622, 10, -4 },
{ 150001, 10, -4 },
{ 150001, 10, -4 },
{ 165001, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 178801, 10, -4 },
{ 178801, 10, -4 },
{ 195001, 10, -4 },
{ 195001, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 208801, 10, -4 },
{ 208801, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 225001, 10, -4 },
{ 225001, 10, -4 },
{ 14631, 10, -4 },
{ 233101, 10, -4 }
},
y {
{ -1634, 10, -3 },
{ -2866, 10, -3 },
{ -3292, 10, -4 },
{ -19387, 10, -4 },
{ -134, 10, -3 },
{ -1134, 10, -3 },
{ -634, 10, -3 },
{ -1634, 10, -3 },
{ -1134, 10, -3 },
{ -1134, 10, -3 },
{ -134, 10, -3 },
{ -634, 10, -3 },
{ -2134, 10, -3 },
{ -1634, 10, -3 },
{ -2, 10, 0 },
{ -2679, 10, -4 },
{ -1134, 10, -3 },
{ -2, 10, 0 },
{ -2679, 10, -4 },
{ -134, 10, -3 },
{ -634, 10, -3 },
{ 866, 10, -3 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -634, 10, -3 },
{ 866, 10, -3 },
{ -2, 10, 0 },
{ -134, 10, -3 },
{ 1366, 10, -3 },
{ 1366, 10, -3 },
{ -2, 10, 0 },
{ -2866, 10, -3 },
{ -1134, 10, -3 },
{ -2866, 10, -3 },
{ -1134, 10, -3 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ -2866, 10, -3 },
{ -1134, 10, -3 },
{ 1366, 10, -3 },
{ 2866, 10, -3 },
{ -2866, 10, -3 },
{ -1134, 10, -3 },
{ 2366, 10, -3 },
{ -2, 10, 0 },
{ 2601, 10, -4 },
{ 486, 10, -3 },
{ -2754, 10, -3 },
{ -1944, 10, -3 },
{ -25369, 10, -4 },
{ 269, 10, -3 },
{ 486, 10, -3 },
{ -25369, 10, -4 },
{ 269, 10, -3 },
{ -597, 10, -3 },
{ -1254, 10, -3 },
{ 1176, 10, -3 },
{ -444, 10, -3 },
{ 1986, 10, -3 },
{ -3403, 10, -3 },
{ -597, 10, -3 },
{ -3403, 10, -3 },
{ -597, 10, -3 },
{ 246, 10, -3 },
{ 2676, 10, -3 },
{ -3403, 10, -3 },
{ -597, 10, -3 },
{ 1056, 10, -3 },
{ 3486, 10, -3 },
{ -3403, 10, -3 },
{ -597, 10, -3 },
{ 2676, 10, -3 },
{ -2, 10, 0 }
},
style {
annotation {
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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
7,
7,
8,
10,
10,
11,
12,
13,
15,
16,
17,
17,
20,
20,
22,
22,
23,
23,
24,
24,
25,
26,
30,
30,
31,
31,
32,
33,
36,
37,
38,
39,
40,
41,
42,
43
},
aid2 {
7,
9,
8,
9,
8,
11,
13,
15,
16,
12,
14,
14,
18,
19,
18,
19,
25,
26,
28,
29,
32,
33,
34,
35,
28,
29,
36,
37,
38,
39,
34,
35,
40,
41,
42,
43,
44,
44,
45,
45
}
}
}
}
}
},
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 { 952, 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 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 '00000371E07FB0000000000000000000000000000001600000003060
C183000000005801F400001E00100000000C08819F0031D0B6C99000A8032772740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A71888C08EC8008000040000209001000008
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 "4-phenyl-N-[4-[6-[(4-phenylbenzoyl)amino]-1H-benzimidazol-
2-yl]phenyl]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-[6-[[oxo-(4-phenylphenyl)methyl]amino]-1H-benzimidazo
l-2-yl]phenyl]-4-phenylbenzamide"
},
{
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 "4-phenyl-N-[4-[6-[(4-phenylbenzoyl)amino]-1H
-benzimidazol-2-yl]phenyl]benzamide"
},
{
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 "4-phenyl-N-[4-[6-[(4-phenylbenzoyl)amino]-1H-benzimidazol-
2-yl]phenyl]benzamide"
},
{
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 "4-phenyl-N-[4-[6-[(4-phenylphenyl)carbonylamino]-1H-benzim
idazol-2-yl]phenyl]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 "4-phenyl-N-[4-[6-[(4-phenylbenzoyl)amino]-1H-benzimidazol-
2-yl]phenyl]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/C39H28N4O2/c44-38(31-15-11-28(12-16-31)26-7-3-1-4
-8-26)40-33-21-19-30(20-22-33)37-42-35-24-23-34(25-36(35)43-37)41-39(45)32-17-
13-29(14-18-32)27-9-5-2-6-10-27/h1-25H,(H,40,44)(H,41,45)(H,42,43)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UWPPZYILTXBBNN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 82, 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 "584.22122615"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H28N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "584.7"
},
{
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=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C
=C(C=C5)NC(=O)C6=CC=C(C=C6)C7=CC=CC=C7"
},
{
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=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C
=C(C=C5)NC(=O)C6=CC=C(C=C6)C7=CC=CC=C7"
},
{
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 "584.22122615"
}
},
count {
heavy-atom 45,
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
}
}
}